{ "5": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "10", "HBD": "4", "HMDBs": "HMDB0004044", "InChI": "InChI=1S/C12H17N5O4S/c1-13-9-6-10(16-12(15-9)22-2)17(4-14-6)11-8(20)7(19)5(3-18)21-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,13,15,16)/t5-,7-,8-,11-/m1/s1", "InChIKey": "PHFMCMDFWSZKGD-IOSLPCCCSA-N", "RCSB_ligands": "", "TPSA": "150.85", "abbrev": "\u221e", "atoms": "22", "building_blocks": "", "chemical_types": "heavy atom,methyl group", "comment": "", "degeneracy": "not applicable", "formula": "C12H17N5O4S", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-0.7256", "mass_avg": 327.359, "mass_monoiso": 327.1001, "mass_prot": 328.1079, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000000621A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "2-methylthio-N6-methyladenosine", "nature": "Natural", "product_ions": "196", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "377", "rna_types": "", "short_name": "ms2m6A", "smile": "CNc1nc(SC)nc2c1nc[n]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", "tautomers_image": true, "tautomers_smiles": true }, "10": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "10", "HBD": "5", "HMDBs": "HMDB0030388", "InChI": "InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1", "InChIKey": "GOSWTRUMMSCNCW-SDBHATRESA-N", "RCSB_ligands": "", "TPSA": "145.78", "abbrev": "\u1efc", "atoms": "25", "building_blocks": "", "chemical_types": "other,other", "comment": "", "degeneracy": "not applicable", "formula": "C15H21N5O5", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "Eubacteria", "lc_elution_comment": "after m6A (Kellner 2014)", "lc_elution_time": "2,59 (Kellner 2014)", "lc_reference_article": "904", "log_P": "-1.1387", "mass_avg": 351.358, "mass_monoiso": 351.1543, "mass_prot": 352.1621, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000000060A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "N6-(cis-hydroxyisopentenyl)adenosine", "nature": "Natural", "product_ions": "220", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "432", "rna_types": "tRNA", "short_name": "io6A", "smile": "CC(CO)=CCNc1ncnc2c1nc[n]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", "tautomers_image": true, "tautomers_smiles": true }, "16": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "14", "HBD": "7", "HMDBs": "HMDB0041623", "InChI": "InChI=1S/C15H20N6O8/c1-5(23)7(14(26)27)19-15(28)20-11-8-12(17-3-16-11)21(4-18-8)13-10(25)9(24)6(2-22)29-13/h3-7,9-10,13,22-25H,2H2,1H3,(H,26,27)(H2,16,17,19,20,28)/t5-,6-,7+,9-,10-,13-/m1/s1", "InChIKey": "UNUYMBPXEFMLNW-DWVDDHQFSA-N", "RCSB_ligands": "", "TPSA": "212.18", "abbrev": "E", "atoms": "29", "building_blocks": "", "chemical_types": "aminoacyl group,methyl group,other", "comment": "", "degeneracy": "not applicable", "formula": "C15H20N6O8", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "Eubacteria", "lc_elution_comment": "between A and m6A (Kellner 2014)", "lc_elution_time": "1,93 (Kellner 2014)", "lc_reference_article": "904", "log_P": "-2.1428", "mass_avg": 412.355, "mass_monoiso": 426.1499, "mass_prot": 427.1577, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000000662A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "N6-methyl-N6-threonylcarbamoyladenosine", "nature": "Natural", "product_ions": "295", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "231", "rna_types": "tRNA", "short_name": "m6t6A", "smile": "C[C@H]([C@@H](C(=O)O)NC(Nc1c2c([n]([C@H]3[C@H](O)[C@H](O)[C@@H](CO)O3)cn2)ncn1)=O)O", "tautomers_image": true, "tautomers_smiles": true }, "19": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "14", "HBD": "7", "HMDBs": "HMDB0041623", "InChI": "InChI=1S/C16H22N6O8/c1-2-6(24)8(15(27)28)20-16(29)21-12-9-13(18-4-17-12)22(5-19-9)14-11(26)10(25)7(3-23)30-14/h4-8,10-11,14,23-26H,2-3H2,1H3,(H,27,28)(H2,17,18,20,21,29)/t6?,7-,8?,10-,11-,14-/m1/s1", "InChIKey": "CKYYHBNGEDJKKW-DGTGAXRRSA-N", "RCSB_ligands": "", "TPSA": "212.18", "abbrev": "\u221a", "atoms": "30", "building_blocks": "", "chemical_types": "aminoacyl group,other,other", "comment": "", "degeneracy": "not applicable", "formula": "C16H22N6O8", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "between A and m6A (Kellner 2014)", "lc_elution_time": "1,93 (Kellner 2014)", "lc_reference_article": "904", "log_P": "-1.7527", "mass_avg": 426.381, "mass_monoiso": 426.1499, "mass_prot": 427.1577, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000000063A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "N6-hydroxynorvalylcarbamoyladenosine", "nature": "Natural", "product_ions": "295", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "879", "related_nucleosides": "", "related_nucleotides": "437", "rna_types": "", "short_name": "hn6A", "smile": "CCC(O)C(NC(Nc1ncnc2c1nc[n]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)=O)C(O)=O", "tautomers_image": true, "tautomers_smiles": true }, "20": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "16", "HBD": "5", "HMDBs": "HMDB0000045", "InChI": "InChI=1S/C15H22N5O11P/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(9(23)5(1-21)29-14)31-15-10(24)8(22)6(30-15)2-28-32(25,26)27/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,17,18)(H2,25,26,27)/p-2/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1", "InChIKey": "OTKILVSIHNCMGB-ZQSHOCFMSA-L", "RCSB_ligands": "", "TPSA": "260.46", "abbrev": "\u02a9", "atoms": "32", "building_blocks": "", "chemical_types": "glycosyl group", "comment": "", "degeneracy": "not applicable", "formula": "C15H20N5O11P", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "Eukaryota", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-1.9421", "mass_avg": 477.32, "mass_monoiso": 479.1053, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000000000A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "2'-O-ribosyladenosine (phosphate)", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "256", "rna_types": "tRNA", "short_name": "Ar(p)", "smile": "[O-]P(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1[C@@H]([C@H](O[C@H]1[n]1c2[n]c[n]c(c2[n]c1)N)CO)O)(=O)[O-]", "tautomers_image": true, "tautomers_smiles": true }, "26": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "9", "HBD": "3", "HMDBs": "HMDB0002721,HMDB0002721", "InChI": "InChI=1S/C11H14N4O5/c1-14-3-13-9-6(10(14)19)12-4-15(9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1", "InChIKey": "WJNGQIYEQLPJMN-IOSLPCCCSA-N", "RCSB_ligands": "", "TPSA": "122.63", "abbrev": "O", "atoms": "20", "building_blocks": "", "chemical_types": "methyl group,other", "comment": "", "degeneracy": "not applicable", "formula": "C11H14N4O5", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "Eukaryota", "lc_elution_comment": "between G and A (Kellner 2014)", "lc_elution_time": "1,24 (Kellner 2014)", "lc_reference_article": "904,905", "log_P": "-2.2585", "mass_avg": 282.253, "mass_monoiso": 282.0964, "mass_prot": 283.1042, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000000019A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "1-methylinosine", "nature": "Natural", "product_ions": "151", "pubchem_id": 65095, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "344", "rna_types": "tRNA", "short_name": "m1I", "smile": "C[n]1c(=O)c2c([n]([C@H]3[C@H](O)[C@H](O)[C@@H](CO)O3)cn2)nc1", "tautomers_image": false, "tautomers_smiles": false }, "32": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "9", "HBD": "3", "HMDBs": "HMDB0003331", "InChI": "InChI=1S/C12H17N5O4/c1-16-4-15-11-7(10(16)13)14-5-17(11)12-9(20-2)8(19)6(3-18)21-12/h4-6,8-9,12-13,18-19H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1", "InChIKey": "DJONVIMMDYQLKR-WOUKDFQISA-N", "RCSB_ligands": "", "TPSA": "118.41", "abbrev": "\u0153", "atoms": "21", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "not applicable", "formula": "C12H17N5O4", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-1.3854", "mass_avg": 295.294, "mass_monoiso": 295.1281, "mass_prot": 296.1359, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000000901A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "1,2'-O-dimethyladenosine", "nature": "Natural", "product_ions": "150", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "340", "rna_types": "", "short_name": "m1Am", "smile": "CO[C@H]1[C@H]([n]2c3nc[n](c(=N)c3nc2)C)O[C@H](CO)[C@H]1O", "tautomers_image": false, "tautomers_smiles": false }, "33": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "9", "HBD": "2", "HMDBs": "HMDB0002721", "InChI": "InChI=1S/C12H16N4O5/c1-15-4-14-10-7(11(15)19)13-5-16(10)12-9(20-2)8(18)6(3-17)21-12/h4-6,8-9,12,17-18H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1", "InChIKey": "JSRIPIORIMCGTG-WOUKDFQISA-N", "RCSB_ligands": "", "TPSA": "111.63", "abbrev": "\u03be", "atoms": "21", "building_blocks": "", "chemical_types": "methyl group,methyl group,other", "comment": "", "degeneracy": "not applicable", "formula": "C12H16N4O5", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-1.6044", "mass_avg": 296.279, "mass_monoiso": 296.1121, "mass_prot": 297.1199, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000009019A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "1,2'-O-dimethylinosine", "nature": "Natural", "product_ions": "151", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "342", "rna_types": "", "short_name": "m1Im", "smile": "CO[C@H]1[C@H]([n]2c3nc[n](c(=O)c3nc2)C)O[C@H](CO)[C@H]1O", "tautomers_image": false, "tautomers_smiles": false }, "37": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "9", "HBD": "4", "HMDBs": "HMDB0000050", "InChI": "InChI=1S/C11H15N5O4/c1-4-14-9(12)6-10(15-4)16(3-13-6)11-8(19)7(18)5(2-17)20-11/h3,5,7-8,11,17-19H,2H2,1H3,(H2,12,14,15)/t5-,7-,8-,11-/m1/s1", "InChIKey": "IQZWKGWOBPJWMX-IOSLPCCCSA-N", "RCSB_ligands": "", "TPSA": "139.54", "abbrev": "\u027f", "atoms": "20", "building_blocks": "", "chemical_types": "methyl group", "comment": "", "degeneracy": "not applicable", "formula": "C11H15N5O4", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "Eubacteria", "lc_elution_comment": "between A and m6A (Kellner 2014, Kellner 2014)", "lc_elution_time": "1,65 (Kellner 2014); 1,91 (Kellner 2014)", "lc_reference_article": "904,905,906", "log_P": "-1.0904", "mass_avg": 281.268, "mass_monoiso": 281.1124, "mass_prot": 282.1202, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000000002A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "2-methyladenosine", "nature": "Natural", "product_ions": "150", "pubchem_id": 261450, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "219", "rna_types": "rRNA,tRNA", "short_name": "m2A", "smile": "Cc1nc2c(nc[n]2[C@H]2[C@H](O)[C@H](O)[C@@H](CO)O2)c(N)n1", "tautomers_image": true, "tautomers_smiles": true }, "41": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "9", "HBD": "3", "HMDBs": "HMDB0004044", "InChI": "InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1", "InChIKey": "WVGPGNPCZPYCLK-WOUKDFQISA-N", "RCSB_ligands": "", "TPSA": "116.76", "abbrev": "\u03b6", "atoms": "21", "building_blocks": "", "chemical_types": "methyl group,methyl group", "comment": "", "degeneracy": "not applicable", "formula": "C12H17N5O4", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "Eubacteria,Eukaryota", "lc_elution_comment": "after m6A (Kellner 2014, Kellner 2014)", "lc_elution_time": "1,86 (Kellner 2014); 2,57 (Kellner 2014)", "lc_reference_article": "904,905,906", "log_P": "-1.4962", "mass_avg": 295.294, "mass_monoiso": 295.1281, "mass_prot": 296.1359, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000000066A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "N6,N6-dimethyladenosine", "nature": "Natural", "product_ions": "164", "pubchem_id": 72266, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "192", "rna_types": "rRNA", "short_name": "m6,6A", "smile": "CN(C)c1ncnc2c1nc[n]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", "tautomers_image": false, "tautomers_smiles": false }, "51": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "10", "HBD": "4", "HMDBs": "HMDB0030388", "InChI": "InChI=1S/C16H23N5O4S/c1-8(2)4-5-17-13-10-14(20-16(19-13)26-3)21(7-18-10)15-12(24)11(23)9(6-22)25-15/h4,7,9,11-12,15,22-24H,5-6H2,1-3H3,(H,17,19,20)/t9-,11-,12-,15-/m1/s1", "InChIKey": "VZQXUWKZDSEQRR-SDBHATRESA-N", "RCSB_ligands": "", "TPSA": "150.85", "abbrev": "*", "atoms": "26", "building_blocks": "", "chemical_types": "heavy atom,other", "comment": "", "degeneracy": "not applicable", "formula": "C16H23N5O4S", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "Eubacteria", "lc_elution_comment": "after m6A (Kellner 2014)", "lc_elution_time": "3,54 (Kellner 2014)", "lc_reference_article": "904", "log_P": "0.6108", "mass_avg": 381.45, "mass_monoiso": 381.1471, "mass_prot": 382.1549, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000002161A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "2-methylthio-N6-isopentenyladenosine", "nature": "Natural", "product_ions": "250", "pubchem_id": 161337, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "240", "rna_types": "tRNA", "short_name": "ms2i6A", "smile": "CC(C)=CCNc1nc(SC)nc2c1nc[n]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", "tautomers_image": true, "tautomers_smiles": true }, "55": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "15", "HBD": "7", "HMDBs": "HMDB0041623", "InChI": "InChI=1S/C16H22N6O8S/c1-5(24)7(14(27)28)18-15(29)19-11-8-12(21-16(20-11)31-2)22(4-17-8)13-10(26)9(25)6(3-23)30-13/h4-7,9-10,13,23-26H,3H2,1-2H3,(H,27,28)(H2,18,19,20,21,29)/t5?,6-,7?,9-,10-,13-/m1/s1", "InChIKey": "MMNYGKPAZBIRKN-HZPYULPISA-N", "RCSB_ligands": "", "TPSA": "237.48", "abbrev": "[", "atoms": "31", "building_blocks": "", "chemical_types": "aminoacyl group,heavy atom,other", "comment": "", "degeneracy": "not applicable", "formula": "C16H22N6O8S", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "Eubacteria,Eukaryota", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-1.4209", "mass_avg": 458.446, "mass_monoiso": 458.122, "mass_prot": 459.1298, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000002162A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "2-methylthio-N6-threonylcarbamoyladenosine", "nature": "Natural", "product_ions": "327", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "378", "rna_types": "tRNA", "short_name": "ms2t6A", "smile": "CC(O)C(NC(Nc1nc(SC)nc2c1nc[n]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)=O)C(O)=O", "tautomers_image": true, "tautomers_smiles": true }, "56": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "9", "HBD": "4", "HMDBs": "HMDB0030388", "InChI": "InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1", "InChIKey": "USVMJSALORZVDV-SDBHATRESA-N", "RCSB_ligands": "", "TPSA": "125.55", "abbrev": "\u0427", "atoms": "24", "building_blocks": "", "chemical_types": "other", "comment": "", "degeneracy": "not applicable", "formula": "C15H21N5O4", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "Eubacteria,Eukaryota", "lc_elution_comment": "after m6A (Kellner 2014)", "lc_elution_time": "3,24 (Kellner 2014)", "lc_reference_article": "904,905", "log_P": "-0.1111", "mass_avg": 335.358, "mass_monoiso": 335.1594, "mass_prot": 336.1672, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000000061A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "N6-isopentenyladenosine", "nature": "Natural", "product_ions": "204/136/148", "pubchem_id": 266767, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "253", "rna_types": "tRNA", "short_name": "i6A", "smile": "CC(C)=CCNc1ncnc2c1nc[n]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", "tautomers_image": true, "tautomers_smiles": true }, "72": { "CYP2C9_isoform_image": false, "CYP2D6_isoform_image": false, "CYP3A4_isoform_image": false, "HBA1": null, "HBD": null, "HMDBs": "", "InChI": null, "InChIKey": null, "RCSB_ligands": "", "TPSA": null, "abbrev": "H", "atoms": null, "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "unknown modification", "formula": "", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": null, "mass_avg": 0.0, "mass_monoiso": 0.0, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": false, "modomics_code": "2000000999A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "unknown modified adenosine", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "", "rna_types": "rRNA,tRNA", "short_name": "xA", "smile": "", "tautomers_image": false, "tautomers_smiles": false }, "79": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "15", "HBD": "7", "HMDBs": "HMDB0041623", "InChI": "InChI=1S/C17H24N6O8S/c1-3-6(25)8(15(28)29)19-16(30)20-12-9-13(22-17(21-12)32-2)23(5-18-9)14-11(27)10(26)7(4-24)31-14/h5-8,10-11,14,24-27H,3-4H2,1-2H3,(H,28,29)(H2,19,20,21,22,30)/t6?,7-,8?,10-,11-,14-/m1/s1", "InChIKey": "AOKHBNWSFNLETG-DGTGAXRRSA-N", "RCSB_ligands": "", "TPSA": "237.48", "abbrev": "\u2248", "atoms": "32", "building_blocks": "", "chemical_types": "aminoacyl group,heavy atom,other,other", "comment": "", "degeneracy": "not applicable", "formula": "C17H24N6O8S", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-1.0308", "mass_avg": 472.473, "mass_monoiso": 472.1376, "mass_prot": 473.1454, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000002163A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "2-methylthio-N6-hydroxynorvalylcarbamoyladenosine", "nature": "Natural", "product_ions": "341", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "879", "related_nucleosides": "", "related_nucleotides": "376", "rna_types": "", "short_name": "ms2hn6A", "smile": "CCC(O)C(NC(Nc1nc(SC)nc2c1nc[n]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)=O)C(O)=O", "tautomers_image": true, "tautomers_smiles": true }, "82": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "9", "HBD": "3", "HMDBs": "HMDB0004044", "InChI": "InChI=1S/C12H17N5O4/c1-13-10-7-11(15-4-14-10)17(5-16-7)12-9(20-2)8(19)6(3-18)21-12/h4-6,8-9,12,18-19H,3H2,1-2H3,(H,13,14,15)/t6-,8-,9-,12-/m1/s1", "InChIKey": "GRYSXUXXBDSYRT-WOUKDFQISA-N", "RCSB_ligands": "", "TPSA": "114.55", "abbrev": "\u03c7", "atoms": "21", "building_blocks": "", "chemical_types": "methyl group,methyl group", "comment": "", "degeneracy": "not applicable", "formula": "C12H17N5O4", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-0.7934", "mass_avg": 295.294, "mass_monoiso": 295.1281, "mass_prot": 296.1359, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000000906A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "N6,2'-O-dimethyladenosine", "nature": "Natural", "product_ions": "150", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "430", "rna_types": "snRNA", "short_name": "m6Am", "smile": "CO[C@H]1[C@H]([n]2cnc3c2ncnc3NC)O[C@H](CO)[C@H]1O", "tautomers_image": true, "tautomers_smiles": true }, "83": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "9", "HBD": "4", "HMDBs": "HMDB0003331,HMDB0003331", "InChI": "InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1", "InChIKey": "GFYLSDSUCHVORB-IOSLPCCCSA-N", "RCSB_ligands": "", "TPSA": "129.41", "abbrev": "\u0462", "atoms": "20", "building_blocks": "", "chemical_types": "methyl group", "comment": "m1A has a positive charge at neutral pH.", "degeneracy": "not applicable", "formula": "C11H15N5O4", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "Archaea,Eubacteria,Eukaryota", "lc_elution_comment": "between U and G (Kellner 2014, Kellner 2014)", "lc_elution_time": "0,64 (Kellner 2014); 0,72 (Kellner 2014)", "lc_reference_article": "904,905,906", "log_P": "-2.0395", "mass_avg": 281.268, "mass_monoiso": 281.1124, "mass_prot": 282.1202, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000000001A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "1-methyladenosine", "nature": "Natural", "product_ions": "150", "pubchem_id": 27476, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "204", "rna_types": "rRNA,tRNA", "short_name": "m1A", "smile": "C[n]1c(=N)c2c([n]([C@H]3[C@H](O)[C@H](O)[C@@H](CO)O3)cn2)nc1", "tautomers_image": false, "tautomers_smiles": false }, "96": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "9", "HBD": "4", "HMDBs": "", "InChI": "InChI=1S/C11H15N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14)/t5-,7-,8-,11-/m1/s1", "InChIKey": "VQAYFKKCNSOZKM-IOSLPCCCSA-N", "RCSB_ligands": "", "TPSA": "125.55", "abbrev": "\u0416", "atoms": "20", "building_blocks": "", "chemical_types": "methyl group", "comment": "", "degeneracy": "not applicable", "formula": "C11H15N5O4", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "Eubacteria,Eukaryota", "lc_elution_comment": "after A (Kellner 2014, Kellner 2014)", "lc_elution_time": "1,66 (Kellner 2014); 1,97 (Kellner 2014)", "lc_reference_article": "904,906", "log_P": "-1.4475", "mass_avg": 281.268, "mass_monoiso": 281.1124, "mass_prot": 282.1202, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000000006A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "N6-methyladenosine", "nature": "Natural", "product_ions": "150", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "211", "rna_types": "mRNA,rRNA,snRNA,tRNA", "short_name": "m6A", "smile": "CNc1ncnc2c1nc[n]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", "tautomers_image": true, "tautomers_smiles": true }, "109": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "9", "HBD": "4", "HMDBs": "HMDB0000050,HMDB0000050", "InChI": "InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1", "InChIKey": "OIRDTQYFTABQOQ-KQYNXXCUSA-N", "RCSB_ligands": "", "TPSA": "139.54", "abbrev": "A", "atoms": "19", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "not applicable", "formula": "C10H13N5O4", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "Archaea,Eubacteria,Eukaryota", "lc_elution_comment": "", "lc_elution_time": "1.43", "lc_reference_article": "", "log_P": "-1.3988", "mass_avg": 267.241, "mass_monoiso": 267.0968, "mass_prot": 268.1046, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "adenosine", "nature": "Natural", "product_ions": "136", "pubchem_id": 60961, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "444", "rna_types": "", "short_name": "A", "smile": "Nc1ncnc2c1nc[n]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", "tautomers_image": true, "tautomers_smiles": true }, "113": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "8", "HBD": "4", "HMDBs": "HMDB0000195", "InChI": "InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1", "InChIKey": "UGQMRVRMYYASKQ-KQYNXXCUSA-N", "RCSB_ligands": "NOS", "TPSA": "133.49", "abbrev": "I", "atoms": "19", "building_blocks": "", "chemical_types": "other", "comment": "", "degeneracy": "not applicable", "formula": "C10H12N4O5", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "Eubacteria,Eukaryota", "lc_elution_comment": "between U and G (Kellner 2014, Kellner 2014)", "lc_elution_time": "0,95 (Kellner 2014, Kellner 2014)", "lc_reference_article": "904,905,906", "log_P": "-2.2689", "mass_avg": 268.226, "mass_monoiso": 268.0808, "mass_prot": 269.0886, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000000009A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "inosine", "nature": "Natural", "product_ions": "137", "pubchem_id": 6021, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "217", "rna_types": "tRNA", "short_name": "I", "smile": "OC[C@@H]1[C@@H](O)[C@@H](O)[C@H]([n]2c3nc[nH]c(=O)c3nc2)O1", "tautomers_image": true, "tautomers_smiles": true }, "114": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "13", "HBD": "6", "HMDBs": "HMDB0041623", "InChI": "InChI=1S/C13H16N6O7/c20-2-5-8(23)9(24)12(26-5)19-4-17-7-10(15-3-16-11(7)19)18-13(25)14-1-6(21)22/h3-5,8-9,12,20,23-24H,1-2H2,(H,21,22)(H2,14,15,16,18,25)/t5-,8-,9-,12-/m1/s1", "InChIKey": "AHESNRWOMYGILC-JJNLEZRASA-N", "RCSB_ligands": "", "TPSA": "191.95", "abbrev": "\u2261", "atoms": "26", "building_blocks": "", "chemical_types": "aminoacyl group,other", "comment": "g6A was isolated from bulk yeast tRNA", "degeneracy": "not applicable", "formula": "C13H16N6O7", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-1.8922", "mass_avg": 368.302, "mass_monoiso": 368.108, "mass_prot": 369.1158, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000000065A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "N6-glycinylcarbamoyladenosine", "nature": "Natural", "product_ions": "237", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "770", "related_nucleosides": "", "related_nucleotides": "435", "rna_types": "", "short_name": "g6A", "smile": "OC(CNC(Nc1ncnc2c1nc[n]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)=O)=O", "tautomers_image": true, "tautomers_smiles": true }, "124": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "9", "HBD": "2", "HMDBs": "HMDB0004044", "InChI": "InChI=1S/C13H19N5O4/c1-17(2)11-8-12(15-5-14-11)18(6-16-8)13-10(21-3)9(20)7(4-19)22-13/h5-7,9-10,13,19-20H,4H2,1-3H3/t7-,9-,10-,13-/m1/s1", "InChIKey": "IPRQAJTUSRLECG-QYVSTXNMSA-N", "RCSB_ligands": "", "TPSA": "105.76", "abbrev": "\u03b7", "atoms": "22", "building_blocks": "", "chemical_types": "methyl group,methyl group,methyl group", "comment": "", "degeneracy": "not applicable", "formula": "C13H19N5O4", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-0.8421", "mass_avg": 309.321, "mass_monoiso": 309.1437, "mass_prot": 310.1515, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000009066A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "N6,N6,2'-O-trimethyladenosine", "nature": "Natural", "product_ions": "164", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "431", "rna_types": "", "short_name": "m6,6Am", "smile": "CN(C)c1ncnc2c1nc[n]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OC", "tautomers_image": false, "tautomers_smiles": false }, "125": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "10", "HBD": "4", "HMDBs": "HMDB0004044", "InChI": "InChI=1S/C12H15N5O5/c1-5(19)16-10-7-11(14-3-13-10)17(4-15-7)12-9(21)8(20)6(2-18)22-12/h3-4,6,8-9,12,18,20-21H,2H2,1H3,(H,13,14,16,19)/t6-,8-,9-,12-/m1/s1", "InChIKey": "SLLVJTURCPWLTP-WOUKDFQISA-N", "RCSB_ligands": "", "TPSA": "142.62", "abbrev": "\u21d3", "atoms": "22", "building_blocks": "", "chemical_types": "", "comment": "found in bulk tRNA from Methanopyrus kandleri", "degeneracy": "not applicable", "formula": "C12H15N5O5", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-1.5308", "mass_avg": 309.278, "mass_monoiso": 309.1073, "mass_prot": 310.1151, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000000064A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "N6-acetyladenosine", "nature": "Natural", "product_ions": "178", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "852", "related_nucleosides": "", "related_nucleotides": "433", "rna_types": "", "short_name": "ac6A", "smile": "CC(Nc1ncnc2c1nc[n]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)=O", "tautomers_image": true, "tautomers_smiles": true }, "126": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "11", "HBD": "5", "HMDBs": "HMDB0030388", "InChI": "InChI=1S/C16H23N5O5S/c1-8(5-22)3-4-17-13-10-14(20-16(19-13)27-2)21(7-18-10)15-12(25)11(24)9(6-23)26-15/h3,7,9,11-12,15,22-25H,4-6H2,1-2H3,(H,17,19,20)/t9-,11-,12-,15-/m1/s1", "InChIKey": "QEWSGVMSLPHELX-SDBHATRESA-N", "RCSB_ligands": "", "TPSA": "171.08", "abbrev": "\u2260", "atoms": "27", "building_blocks": "", "chemical_types": "heavy atom,other,other", "comment": "", "degeneracy": "not applicable", "formula": "C16H23N5O5S", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "Eubacteria", "lc_elution_comment": "after m6A (Kellner 2014)", "lc_elution_time": "3,19 (Kellner 2014)", "lc_reference_article": "904", "log_P": "-0.4168", "mass_avg": 397.449, "mass_monoiso": 397.142, "mass_prot": 398.1498, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000002160A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "2-methylthio-N6-(cis-hydroxyisopentenyl) adenosine", "nature": "Natural", "product_ions": "266", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "375", "rna_types": "tRNA", "short_name": "ms2io6A", "smile": "CC(CO)=CCNc1nc(SC)nc2c1nc[n]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", "tautomers_image": true, "tautomers_smiles": true }, "127": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "9", "HBD": "3", "HMDBs": "HMDB0004326", "InChI": "InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1", "InChIKey": "FPUGCISOLXNPPC-IOSLPCCCSA-N", "RCSB_ligands": "", "TPSA": "128.54", "abbrev": "\u028d", "atoms": "20", "building_blocks": "", "chemical_types": "methyl group", "comment": "", "degeneracy": "not applicable", "formula": "C11H15N5O4", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "Eubacteria,Eukaryota", "lc_elution_comment": "between A and m6A (Kellner 2014, Kellner 2014)", "lc_elution_time": "1,59 (Kellner 2014); 1,83 (Kellner 2014)", "lc_reference_article": "904,905,906", "log_P": "-0.7447", "mass_avg": 281.268, "mass_monoiso": 281.1124, "mass_prot": 282.1195, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000000090A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "2'-O-methyladenosine", "nature": "Natural", "product_ions": "136", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "207", "rna_types": "rRNA,snRNA,snoRNA,tRNA", "short_name": "Am", "smile": "CO[C@H]1[C@H]([n]2cnc3c2ncnc3N)O[C@H](CO)[C@H]1O", "tautomers_image": true, "tautomers_smiles": true }, "128": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "8", "HBD": "3", "HMDBs": "HMDB0000195", "InChI": "InChI=1S/C11H14N4O5/c1-19-8-7(17)5(2-16)20-11(8)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8-,11-/m1/s1", "InChIKey": "HPHXOIULGYVAKW-IOSLPCCCSA-N", "RCSB_ligands": "", "TPSA": "122.49", "abbrev": "\u0428", "atoms": "20", "building_blocks": "", "chemical_types": "methyl group,other", "comment": "", "degeneracy": "not applicable", "formula": "C11H14N4O5", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-1.6148", "mass_avg": 282.253, "mass_monoiso": 282.0964, "mass_prot": 283.1042, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000000909A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "2'-O-methylinosine", "nature": "Natural", "product_ions": "137", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "367", "rna_types": "", "short_name": "Im", "smile": "CO[C@H]1[C@H]([n]2cnc3c2nc[nH]c3=O)O[C@H](CO)[C@H]1O", "tautomers_image": true, "tautomers_smiles": true }, "130": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "14", "HBD": "7", "HMDBs": "HMDB0041623", "InChI": "InChI=1S/C15H21N7O7/c1-5(24)7(16)13(27)21-15(28)20-11-8-12(18-3-17-11)22(4-19-8)14-10(26)9(25)6(2-23)29-14/h3-7,9-10,14,23-26H,2,16H2,1H3,(H2,17,18,20,21,27,28)/t5?,6-,7?,9-,10-,14-/m1/s1", "InChIKey": "OPPXXSJNEJKHJA-GQFURFNTSA-N", "RCSB_ligands": "", "TPSA": "217.97", "abbrev": "6", "atoms": "29", "building_blocks": "", "chemical_types": "aminoacyl group,other", "comment": "", "degeneracy": "not applicable", "formula": "C15H21N7O7", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "Eubacteria,Eukaryota", "lc_elution_comment": "between A and m6A (Kellner 2014)", "lc_elution_time": "1,62 (Kellner 2014)", "lc_reference_article": "904,905", "log_P": "-2.0418", "mass_avg": 411.37, "mass_monoiso": 412.1343, "mass_prot": 413.1421, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000000062A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "N6-threonylcarbamoyladenosine", "nature": "Natural", "product_ions": "281", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "231", "rna_types": "tRNA", "short_name": "t6A", "smile": "CC(O)C(N)C(NC(Nc1ncnc2c1nc[n]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)=O)=O", "tautomers_image": true, "tautomers_smiles": true }, "131": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "9", "HBD": "4", "HMDBs": "HMDB0000050", "InChI": "InChI=1S/C11H15N5O4/c1-4-15-6-9(12)13-3-14-10(6)16(4)11-8(19)7(18)5(2-17)20-11/h3,5,7-8,11,17-19H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1", "InChIKey": "RTGYRFMTJZYXPD-IOSLPCCCSA-N", "RCSB_ligands": "", "TPSA": "139.54", "abbrev": "\u00e2", "atoms": "20", "building_blocks": "", "chemical_types": "methyl group", "comment": "

\r\nThe methyltransferase Cfr making m8A, has only been found in\r\n Staphylococcus sciuri so far, but it has been investigated in E. coli by expression\r\n of Cfr from a plasmid coded gene. It methylates A2503 in E. coli 23S RNA to m8A.\r\n

\r\nAlso see: \r\nIdentification of 8-methyladenosine as the modification catalyzed by the\r\n radical SAM methyltransferase Cfr that confers antibiotic resistance in\r\n bacteria. Giessing AM, Jensen SS, Rasmussen A, Hansen LH, Gondela A, Long K, Vester B,\r\n Kirpekar F. RNA. 2009 Feb;15(2):327-36.
\r\n PMID: 19144912\r\n", "degeneracy": "not applicable", "formula": "C11H15N5O4", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "Eubacteria", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-1.0904", "mass_avg": 281.268, "mass_monoiso": 281.1124, "mass_prot": 282.1202, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000000008A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "8-methyladenosine", "nature": "Natural", "product_ions": "150", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "410", "rna_types": "rRNA", "short_name": "m8A", "smile": "Cc1nc2c(N)ncnc2[n]1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", "tautomers_image": true, "tautomers_smiles": true }, "136": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "9", "HBD": "4", "HMDBs": "HMDB0000050", "InChI": "InChI=1S/C12H17N5O4/c1-4-14-10(13)7-11(15-4)17(5(2)16-7)12-9(20)8(19)6(3-18)21-12/h6,8-9,12,18-20H,3H2,1-2H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1", "InChIKey": "FGMBEEFIKCGALL-WOUKDFQISA-N", "RCSB_ligands": "", "TPSA": "139.54", "abbrev": "\u00b1", "atoms": "21", "building_blocks": "", "chemical_types": "methyl group", "comment": "", "degeneracy": "not applicable", "formula": "C12H17N5O4", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "Eubacteria", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-0.782", "mass_avg": 295.294, "mass_monoiso": 295.1281, "mass_prot": 296.1358, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000000028A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "2,8-dimethyladenosine", "nature": "Natural", "product_ions": "164", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "259", "related_nucleosides": "", "related_nucleotides": "371", "rna_types": "rRNA", "short_name": "m2,8A", "smile": "Cc1nc2c(N)nc(C)nc2[n]1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", "tautomers_image": true, "tautomers_smiles": true }, "175": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "13", "HBD": "5", "HMDBs": "HMDB0000050", "InChI": "InChI=1S/C15H18N6O7/c1-5(23)7-14(26)28-15(19-7)20-11-8-12(17-3-16-11)21(4-18-8)13-10(25)9(24)6(2-22)27-13/h3-7,9-10,13,22-25H,2H2,1H3,(H,16,17,19,20)/t5?,6-,7?,9-,10-,13-/m1/s1", "InChIKey": "NIMLOKNRDJCYPO-HZPYULPISA-N", "RCSB_ligands": "", "TPSA": "184.44", "abbrev": "e", "atoms": "28", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "not applicable", "formula": "C15H18N6O7", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "Eubacteria", "lc_elution_comment": "between G and A (Kellner 2014); between A and m6A (Kellner 2014);", "lc_elution_time": "1,28 (Kellner 2014); 1,47 (Kellner 2014); 1,83 (Kellner 2014)", "lc_reference_article": "904", "log_P": "-2.3501", "mass_avg": 394.339, "mass_monoiso": 394.1237, "mass_prot": 395.1315, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000000069A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "cyclic N6-threonylcarbamoyladenosine", "nature": "Natural", "product_ions": "263", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "413", "rna_types": "tRNA", "short_name": "ct6A", "smile": "CC(O)C1NC(=Nc2ncnc3c2nc[n]3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)OC1=O", "tautomers_image": true, "tautomers_smiles": true }, "176": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "10", "HBD": "5", "HMDBs": "HMDB0004044", "InChI": "InChI=1S/C11H15N5O5/c17-1-5-7(19)8(20)11(21-5)16-3-14-6-9(15-4-18)12-2-13-10(6)16/h2-3,5,7-8,11,17-20H,1,4H2,(H,12,13,15)/t5-,7-,8-,11-/m1/s1", "InChIKey": "ZDSMLAYSJRQEGM-IOSLPCCCSA-N", "RCSB_ligands": "", "TPSA": "145.78", "abbrev": "\u03ea", "atoms": "21", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "not applicable", "formula": "C11H15N5O5", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "Eukaryota", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-2.1275", "mass_avg": 297.267, "mass_monoiso": 297.1073, "mass_prot": 298.1151, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000000068A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "N6-hydroxymethyladenosine", "nature": "Natural", "product_ions": "268/136", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "791", "related_nucleosides": "", "related_nucleotides": "436", "rna_types": "mRNA", "short_name": "hm6A", "smile": "O[C@H]1[C@H]([n]2cnc3c(NCO)ncnc23)O[C@H](CO)[C@H]1O", "tautomers_image": true, "tautomers_smiles": true }, "177": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "10", "HBD": "4", "HMDBs": "HMDB0004044", "InChI": "InChI=1S/C11H13N5O5/c17-1-5-7(19)8(20)11(21-5)16-3-14-6-9(15-4-18)12-2-13-10(6)16/h2-5,7-8,11,17,19-20H,1H2,(H,12,13,15,18)/t5-,7-,8-,11-/m1/s1", "InChIKey": "BBJXVWOUESNRCD-IOSLPCCCSA-N", "RCSB_ligands": "", "TPSA": "142.62", "abbrev": "\u03e8", "atoms": "21", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "not applicable", "formula": "C11H13N5O5", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "Eukaryota", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-1.285", "mass_avg": 295.251, "mass_monoiso": 295.0917, "mass_prot": 296.0995, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000000067A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "N6-formyladenosine", "nature": "Natural", "product_ions": "164", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "791", "related_nucleosides": "", "related_nucleotides": "434", "rna_types": "mRNA", "short_name": "f6A", "smile": "OC[C@H]1O[C@@H]([n]2cnc3c(NC=O)ncnc23)[C@H](O)[C@@H]1O", "tautomers_image": true, "tautomers_smiles": true }, "180": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "13", "HBD": "5", "HMDBs": "HMDB0041623", "InChI": "InChI=1S/C17H21N5O7S/c1-5(24)8-12(26)7(15(28)19-8)9-10-14(21-17(20-9)30-2)22(4-18-10)16-13(27)11(25)6(3-23)29-16/h4-8,11,13,16,23-25,27H,3H2,1-2H3,(H,19,28)/t5-,6-,7?,8+,11-,13-,16-/m1/s1", "InChIKey": "MNAMMHASXMZOKI-WVBGSMQSSA-N", "RCSB_ligands": "", "TPSA": "205.22", "abbrev": "\u00ff", "atoms": "30", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "not applicable", "formula": "C17H21N5O7S", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-1.9796", "mass_avg": 439.443, "mass_monoiso": 439.1162, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000002164A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "2-methylthio cyclic N6-threonylcarbamoyladenosine", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "930", "related_nucleosides": "", "related_nucleotides": "374", "rna_types": "", "short_name": "ms2ct6A", "smile": "CSc1nc2c(nc[n]2[C@H]2[C@H](O)[C@H](O)[C@@H](CO)O2)c(C2C(=O)[C@H]([C@H](O)C)NC2=O)n1", "tautomers_image": true, "tautomers_smiles": true }, "181": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "15", "HBD": "8", "HMDBs": "HMDB0041623", "InChI": "InChI=1S/C15H20N6O9/c22-1-5(24)7(14(27)28)19-15(29)20-11-8-12(17-3-16-11)21(4-18-8)13-10(26)9(25)6(2-23)30-13/h3-7,9-10,13,22-26H,1-2H2,(H,27,28)(H2,16,17,19,20,29)/t5?,6-,7?,9-,10-,13-/m1/s1", "InChIKey": "VNCHNCDAHRIAAU-HZPYULPISA-N", "RCSB_ligands": "", "TPSA": "232.41", "abbrev": "\u00ab", "atoms": "30", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "not applicable", "formula": "C15H20N6O9", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "Eukaryota", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-3.1704", "mass_avg": 428.354, "mass_monoiso": 428.1292, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000002165A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "hydroxy-N6-threonylcarbamoyladenosine", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "938", "related_nucleosides": "", "related_nucleotides": "417", "rna_types": "tRNA", "short_name": "ht6A", "smile": "OC(C(NC(Nc1ncnc2c1nc[n]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)=O)C(O)CO)=O", "tautomers_image": true, "tautomers_smiles": true }, "182": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "11", "HBD": "4", "HMDBs": "HMDB0030388", "InChI": "InChI=1S/C17H25N5O4S2/c1-9(2)4-5-18-14-11-15(21-17(20-14)28-8-27-3)22(7-19-11)16-13(25)12(24)10(6-23)26-16/h4,7,10,12-13,16,23-25H,5-6,8H2,1-3H3,(H,18,20,21)/t10-,12-,13-,16-/m1/s1", "InChIKey": "NFWRNKCNTZDCAI-XNIJJKJLSA-N", "RCSB_ligands": "", "TPSA": "176.15", "abbrev": "\u00a3", "atoms": "28", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "not applicable", "formula": "C17H25N5O4S2", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "after m6A", "lc_elution_time": "3.56", "lc_reference_article": "", "log_P": "1.3015", "mass_avg": 427.542, "mass_monoiso": 427.1347, "mass_prot": 428.0, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000021161A", "moiety_type": "nucleoside", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "2- methylthiomethylenethio-N6-isopentenyl-adenosine", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "939", "related_nucleosides": "", "related_nucleotides": "372", "rna_types": "", "short_name": "msms2i6A", "smile": "CC(C)=CCNc1nc(SCSC)nc2c1nc[n]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", "tautomers_image": true, "tautomers_smiles": true }, "192": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "12", "HBD": "2", "HMDBs": "", "InChI": "InChI=1S/C12H18N5O7P/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(19)8(18)6(24-12)3-23-25(20,21)22/h4-6,8-9,12,18-19H,3H2,1-2H3,(H2,20,21,22)/p-2/t6-,8-,9-,12-/m1/s1", "InChIKey": "OWRDTHWSVNWFAZ-WOUKDFQISA-L", "RCSB_ligands": "MA6", "TPSA": "178.76", "abbrev": "\u03b6", "atoms": "25", "building_blocks": "", "chemical_types": "", "comment": null, "degeneracy": "not aplicable", "formula": "C12H16N5O7P", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": null, "lc_elution_time": null, "lc_reference_article": "", "log_P": "-0.5028", "mass_avg": 373.259, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000066551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "6N-dimethyladenosine-5'-monophosphate", "nature": "Natural", "product_ions": null, "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "41", "related_nucleotides": "", "rna_types": "", "short_name": "pm6,6A", "smile": "[O-]P(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n]1c[n]c2c1[n]c[n]c2N(C)C)(=O)[O-]", "tautomers_image": false, "tautomers_smiles": false }, "204": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "12", "HBD": "3", "HMDBs": "", "InChI": "InChI=1S/C11H16N5O7P/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11-12,17-18H,2H2,1H3,(H2,19,20,21)/p-2/t5-,7-,8-,11-/m1/s1", "InChIKey": "BKBYKEWNXKDACS-IOSLPCCCSA-L", "RCSB_ligands": "1MA", "TPSA": "191.41", "abbrev": "\u0462", "atoms": "24", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "not aplicable", "formula": "C11H14N5O7P", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-1.0461", "mass_avg": 359.232, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000001551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "N(1)-methyladenosine 5'-monophosphate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "83", "related_nucleotides": "", "rna_types": "", "short_name": "pm1A", "smile": "C[n]1c(=N)c2c([n]([C@H]3[C@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O3)cn2)nc1", "tautomers_image": false, "tautomers_smiles": false }, "207": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "12", "HBD": "2", "HMDBs": "", "InChI": "InChI=1S/C11H16N5O7P/c1-21-8-7(17)5(2-22-24(18,19)20)23-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2,12,13,14)(H2,18,19,20)/p-2/t5-,7-,8-,11-/m1/s1", "InChIKey": "TVGFEBXIZUYVFR-IOSLPCCCSA-L", "RCSB_ligands": "A2M", "TPSA": "190.54", "abbrev": "\u028d", "atoms": "24", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "not aplicable", "formula": "C11H14N5O7P", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "0.2487", "mass_avg": 359.232, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000090551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "2'-O-methyladenosine 5'-(dihydrogen phosphate)", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "127", "related_nucleotides": "", "rna_types": "", "short_name": "pAm", "smile": "[O-]P(OC[C@H]1O[C@@H]([n]2c3[n]c[n]c(N)c3[n]c2)[C@@H]([C@@H]1O)OC)(=O)[O-]", "tautomers_image": true, "tautomers_smiles": true }, "211": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "12", "HBD": "3", "HMDBs": "", "InChI": "InChI=1S/C11H16N5O7P/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)(H2,19,20,21)/p-2/t5-,7-,8-,11-/m1/s1", "InChIKey": "WETVNPRPZIYMAC-IOSLPCCCSA-L", "RCSB_ligands": "6MZ", "TPSA": "187.55", "abbrev": "\u0416", "atoms": "24", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "not aplicable", "formula": "C11H14N5O7P", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-0.4541", "mass_avg": 359.232, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000006551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "N6-methyladenosine-5'-monophosphate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "96", "related_nucleotides": "", "rna_types": "", "short_name": "pm6A", "smile": "[O-]P(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n]1c[n]c2c1[n]c[n]c2NC)(=O)[O-]", "tautomers_image": true, "tautomers_smiles": true }, "215": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "14", "HBD": "1", "HMDBs": "", "InChI": "InChI=1S/C10H13N5O9P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(23-26(19,20)24-7)4(22-10)1-21-25(16,17)18/h2-4,6-7,10H,1H2,(H,19,20)(H2,11,12,13)(H2,16,17,18)/p-3/t4-,6-,7-,10-/m1/s1", "InChIKey": "HJMBCNJTGVMDOA-KQYNXXCUSA-K", "RCSB_ligands": "A23", "TPSA": "229.48", "abbrev": "\u0494", "atoms": "26", "building_blocks": "", "chemical_types": "", "comment": null, "degeneracy": "not aplicable", "formula": "C10H10N5O9P2", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": null, "lc_elution_time": null, "lc_reference_article": "", "log_P": "1.1954", "mass_avg": 406.162, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000003377A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "adenosine-5'-phosphate-2',3'-cyclic phosphate", "nature": "Natural", "product_ions": null, "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "109", "related_nucleotides": "", "rna_types": "", "short_name": "pA2'3'cp", "smile": "[O-][P@@]1(O[C@H]2[C@@H](O[C@H](COP(=O)([O-])[O-])[C@H]2O1)[n]1c[n]c2c1[n]c[n]c2N)=O", "tautomers_image": true, "tautomers_smiles": true }, "217": { "CYP2C9_isoform_image": false, "CYP2D6_isoform_image": false, "CYP3A4_isoform_image": false, "HBA1": "11", "HBD": "2", "HMDBs": "", "InChI": "InChI=1S/C10H12N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1", "InChIKey": "GBRQNNWXTJXSJL-KQYNXXCUSA-L", "RCSB_ligands": "I", "TPSA": "179.17", "abbrev": "I", "atoms": "23", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "not aplicable", "formula": "C10H10N4O8P", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-1.5586", "mass_avg": 345.182, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000009551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "inosine-5'-monophosphate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "113", "related_nucleotides": "", "rna_types": "", "short_name": "pI", "smile": "O[C@H]1[C@@H](O)[C@H]([n]2c3ncnc(=O)c3nc2)O[C@@H]1COP(=O)([O-])[O-]", "tautomers_image": false, "tautomers_smiles": false }, "219": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "12", "HBD": "3", "HMDBs": "", "InChI": "InChI=1S/C11H16N5O7P/c1-4-14-9(12)6-10(15-4)16(3-13-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3,5,7-8,11,17-18H,2H2,1H3,(H2,12,14,15)(H2,19,20,21)/p-2/t5-,7-,8-,11-/m1/s1", "InChIKey": "DEYSCYWEHGTTSA-IOSLPCCCSA-L", "RCSB_ligands": "2MA", "TPSA": "201.54", "abbrev": "\u027f", "atoms": "24", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "not aplicable", "formula": "C11H14N5O7P", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-0.097", "mass_avg": 359.232, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000002551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "2-methyladenosine-5'-monophosphate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "37", "related_nucleotides": "", "rna_types": "", "short_name": "pm2A", "smile": "Cc1nc2c(nc[n]2[C@H]2[C@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(N)n1", "tautomers_image": true, "tautomers_smiles": true }, "228": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "12", "HBD": "2", "HMDBs": "", "InChI": "InChI=1S/C11H14N5O7P/c12-8-5-9(14-3-13-8)16(4-15-5)10-6-7(17)11(23-10,1-21-6)2-22-24(18,19)20/h3-4,6-7,10,17H,1-2H2,(H2,12,13,14)(H2,18,19,20)/p-2/t6-,7+,10-,11-/m1/s1", "InChIKey": "OBTOXYBRQOXRBH-LRMGWDNHSA-L", "RCSB_ligands": "LCA", "TPSA": "175.07000000000002", "abbrev": "\u341c", "atoms": "38", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "not aplicable", "formula": "C11H14N5O7P", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-1.4549", "mass_avg": 357.216, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "[(1R,3R,4R,7S)-7-hydroxy-3-(adenin-9-YL)-2,5-dioxabicyclo[2.2.1]hept-1-YL]methyl dihydrogen phosphate", "nature": "Unnatural", "product_ions": "", "pubchem_id": 49867229, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "", "rna_types": "", "short_name": "LCA", "smile": "[O-]P(OC[C@]12CO[C@H]([C@@H]1O)[C@@H](O2)[n]1c[n]c2c1[n]c[n]c2N)(=O)[O-]", "tautomers_image": true, "tautomers_smiles": true }, "231": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "17", "HBD": "6", "HMDBs": "", "InChI": "InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)19-15(27)20-11-8-12(17-3-16-11)21(4-18-8)13-10(24)9(23)6(32-13)2-31-33(28,29)30/h3-7,9-10,13,22-24H,2H2,1H3,(H,25,26)(H2,28,29,30)(H2,16,17,19,20,27)/p-2/t5-,6-,7+,9-,10-,13-/m1/s1", "InChIKey": "BHFCEFYJTLMMEQ-DWVDDHQFSA-L", "RCSB_ligands": "T6A", "TPSA": "274.18", "abbrev": "6", "atoms": "33", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "not aplicable", "formula": "C15H19N6O11P", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-1.1494", "mass_avg": 490.319, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000062551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "N6-threonylcarbamoyladenosine-5'-monophosphate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "130", "related_nucleotides": "", "rna_types": "", "short_name": "pt6A", "smile": "[O-]P(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n]1c[n]c2c1[n]c[n]c2NC(=O)N[C@H](C(O)=O)[C@H](O)C)(=O)[O-]", "tautomers_image": true, "tautomers_smiles": true }, "233": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "18", "HBD": "3", "HMDBs": "", "InChI": "InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1", "InChIKey": "ZKHQWZAMYRWXGA-KQYNXXCUSA-J", "RCSB_ligands": "ATP", "TPSA": "319.88", "abbrev": "\u01bf", "atoms": "31", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "not aplicable", "formula": "C10H12N5O13P3", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "0.705", "mass_avg": 503.149, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000000553A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "adenosine-5'-triphosphate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "109", "related_nucleotides": "", "rna_types": "", "short_name": "pppA", "smile": "[O-][P@](OP(=O)([O-])[O-])(O[P@]([O-])(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n]1c[n]c2c1[n]c[n]c2N)=O)=O", "tautomers_image": true, "tautomers_smiles": true }, "236": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "12", "HBD": "4", "HMDBs": "", "InChI": "InChI=1S/C10H14N5O8P/c11-7-4-8(14-10(18)13-7)15(2-12-4)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/p-2/t3-,5-,6-,9-/m1/s1", "InChIKey": "CGCGQFDYTLYDPF-UUOKFMHZSA-L", "RCSB_ligands": "IG", "TPSA": "206.04", "abbrev": "\u343e", "atoms": "38", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "not aplicable", "formula": "C10H14N5O8P", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-2.569699999999999", "mass_avg": 361.205, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "isoguanosine-5'-monophosphate", "nature": "Unnatural", "product_ions": "", "pubchem_id": 14212362, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "", "rna_types": "", "short_name": "IG", "smile": "[O-]P(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2C1=NC(=O)NC=2N)(=O)[O-]", "tautomers_image": true, "tautomers_smiles": true }, "240": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "13", "HBD": "3", "HMDBs": "", "InChI": "InChI=1S/C16H24N5O7PS/c1-8(2)4-5-17-13-10-14(20-16(19-13)30-3)21(7-18-10)15-12(23)11(22)9(28-15)6-27-29(24,25)26/h4,7,9,11-12,15,22-23H,5-6H2,1-3H3,(H,17,19,20)(H2,24,25,26)/p-2/t9-,11-,12-,15-/m1/s1", "InChIKey": "XBXAAXAANNIENQ-SDBHATRESA-L", "RCSB_ligands": "MIA", "TPSA": "212.85", "abbrev": "*", "atoms": "30", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "not aplicable", "formula": "C16H22N5O7PS", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "1.6042", "mass_avg": 459.414, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2002161551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "2-methylthio-N6-isopentenyl-adenosine-5'-monophosphate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "51", "related_nucleotides": "", "rna_types": "", "short_name": "pms2i6A", "smile": "[O-]P(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n]1c[n]c2c1[n]c(SC)[n]c2NCC=C(C)C)(=O)[O-]", "tautomers_image": true, "tautomers_smiles": true }, "243": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "12", "HBD": "5", "HMDBs": "", "InChI": "InChI=1S/C10H14N5O6PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(21-10)1-20-22(18,19)23/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,23)/p-2/t4-,6-,7-,10-/m1/s1", "InChIKey": "UBCPYVAQZGCDJO-KQYNXXCUSA-L", "RCSB_ligands": "SRA", "TPSA": "174.66", "abbrev": "\u3422", "atoms": "35", "building_blocks": "", "chemical_types": "", "comment": null, "degeneracy": "not aplicable", "formula": "C10H14N5O6PS", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": null, "lc_elution_time": null, "lc_reference_article": "", "log_P": "-3.010599999999999", "mass_avg": 363.287, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "adenosine-5'-thio-monophosphate", "nature": "Unnatural", "product_ions": null, "pubchem_id": 6913230, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "", "rna_types": "", "short_name": "SRA", "smile": "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=S)[C@@H](O)[C@H]1O", "tautomers_image": true, "tautomers_smiles": true }, "251": { "CYP2C9_isoform_image": false, "CYP2D6_isoform_image": false, "CYP3A4_isoform_image": false, "HBA1": "11", "HBD": "1", "HMDBs": "", "InChI": "InChI=1S/C10H12N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H2,17,18,19)/p-2/t5-,6+,7+/m0/s1", "InChIKey": "UQRFHWXUWZMIPK-RRKCRQDMSA-L", "RCSB_ligands": "DI", "TPSA": "169.08", "abbrev": "", "atoms": "22", "building_blocks": "", "chemical_types": "", "comment": null, "degeneracy": "not aplicable", "formula": "C10H10N4O7P", "in_DNA": "Yes", "in_RNA": "No", "kingdom_types": "", "lc_elution_comment": null, "lc_elution_time": null, "lc_reference_article": "", "log_P": "-2.4644", "mass_avg": 329.183, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "2'-deoxyinosine-5'-monophosphate", "nature": "Natural", "product_ions": null, "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "", "rna_types": "", "short_name": "", "smile": "[C@H]1([n]2cnc3c2ncnc3=O)C[C@H](O)[C@@H](COP([O-])([O-])=O)O1", "tautomers_image": false, "tautomers_smiles": false }, "253": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "12", "HBD": "3", "HMDBs": "", "InChI": "InChI=1S/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/p-2/t9-,11-,12-,15-/m1/s1", "InChIKey": "DUISZFLWBAPRBR-SDBHATRESA-L", "RCSB_ligands": "6IA", "TPSA": "187.55", "abbrev": "\u0427", "atoms": "28", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "not aplicable", "formula": "C15H20N5O7P", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "0.8823", "mass_avg": 413.322, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000061551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "N6-isopentenyl-adenosine-5'-monophosphate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "51", "related_nucleotides": "", "rna_types": "", "short_name": "pi6A", "smile": "CC(=CCNc1c2c([n]([C@H]3[C@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O3)cn2)ncn1)C", "tautomers_image": true, "tautomers_smiles": true }, "256": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "19", "HBD": "4", "HMDBs": "", "InChI": "InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(9(22)6(32-14)2-31-36(27,28)29)34-15-10(23)8(21)5(33-15)1-30-35(24,25)26/h3-6,8-11,14-15,21-23H,1-2H2,(H2,16,17,18)(H2,24,25,26)(H2,27,28,29)/p-4/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1", "InChIKey": "BHIWBSNWEZIHHL-ZQSHOCFMSA-J", "RCSB_ligands": "RIA", "TPSA": "322.46", "abbrev": "\u02a9", "atoms": "36", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "not aplicable", "formula": "C15H19N5O14P2", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-0.9487", "mass_avg": 555.284, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2900255551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "2'-O-[(5'-phospho)ribosyl]adenosine-5'-monophosphate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "20", "related_nucleotides": "", "rna_types": "", "short_name": "pAr(p)", "smile": "[O-]P(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)O[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]1[n]1c[n]c2c1[n]c[n]c2N)(=O)[O-]", "tautomers_image": true, "tautomers_smiles": true }, "261": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "11", "HBD": "2", "HMDBs": "", "InChI": "InChI=1S/C10H13FN5O6P/c11-5-7(17)4(1-21-23(18,19)20)22-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1H2,(H2,12,13,14)(H2,18,19,20)/p-2/t4-,5-,7-,10-/m1/s1", "InChIKey": "WMEBOUQKZKATDW-QYYRPYCUSA-L", "RCSB_ligands": "AF2", "TPSA": "181.31", "abbrev": "\u3400", "atoms": "23", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "not aplicable", "formula": "C10H11FN5O6P", "in_DNA": "Yes", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "0.5718", "mass_avg": 347.196, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "2'-deoxy-2'-fluoroadenosine 5'-(dihydrogen phosphate)", "nature": "Unnatural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "", "rna_types": "", "short_name": "AF2", "smile": "[O-]P(OC[C@H]1O[C@H]([C@H](F)[C@@H]1O)[n]1c[n]c2c1[n]c[n]c2N)(=O)[O-]", "tautomers_image": true, "tautomers_smiles": true }, "265": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "12", "HBD": "3", "HMDBs": "", "InChI": "InChI=1S/C10H14N5O5PS2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(20-10)1-19-21(18,22)23/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,22,23)/p-2/t4-,6-,7-,10-/m1/s1", "InChIKey": "RPDDEEQJNPPYRG-KQYNXXCUSA-L", "RCSB_ligands": "ADS", "TPSA": "145.61", "abbrev": "\u3421", "atoms": "37", "building_blocks": "", "chemical_types": "", "comment": null, "degeneracy": "not aplicable", "formula": "C10H14N5O5PS2", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": null, "lc_elution_time": null, "lc_reference_article": "", "log_P": "0.0119999999999999", "mass_avg": 377.337, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "adenosine-5'-(dithio)phosphate", "nature": "Unnatural", "product_ions": null, "pubchem_id": 70789225, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "", "rna_types": "", "short_name": "ADS", "smile": "[S-]P(OC[C@@H]1[C@H]([C@@H](O)[C@@H](O1)[n]1c[n]c2c1[n]c[n]c2N)O)(=O)[S-]", "tautomers_image": true, "tautomers_smiles": true }, "266": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "12", "HBD": "3", "HMDBs": "", "InChI": "InChI=1S/C10H15N6O6P/c11-5-7(17)4(1-21-23(18,19)20)22-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H2,12,13,14)(H2,18,19,20)/p-2/t4-,5-,7-,10-/m1/s1", "InChIKey": "WCNLOVDQFDDWLB-QYYRPYCUSA-L", "RCSB_ligands": "2AD", "TPSA": "145.33", "abbrev": "\u3411", "atoms": "33", "building_blocks": "", "chemical_types": "", "comment": null, "degeneracy": "not aplicable", "formula": "C10H14N6O3", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": null, "lc_elution_time": null, "lc_reference_article": "", "log_P": "-2.0135999999999985", "mass_avg": 344.221, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "2'-amino-2'-deoxyadenosine", "nature": "Unnatural", "product_ions": null, "pubchem_id": 447594, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "", "rna_types": "", "short_name": "2AD", "smile": "N[C@H]1[C@H]([n]2c3c(c([n]c[n]3)N)[n]c2)O[C@H](COP(=O)([O-])[O-])[C@H]1O", "tautomers_image": true, "tautomers_smiles": true }, "271": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "12", "HBD": "3", "HMDBs": "", "InChI": "InChI=1S/C10H15N6O6P/c11-5-4(1-21-23(18,19)20)22-10(7(5)17)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H2,12,13,14)(H2,18,19,20)/p-2/t4-,5-,7-,10-/m1/s1", "InChIKey": "WIVGZDLLXCRANL-QYYRPYCUSA-L", "RCSB_ligands": "8AN", "TPSA": "191.86", "abbrev": "\u3413", "atoms": "38", "building_blocks": "", "chemical_types": "", "comment": null, "degeneracy": "not aplicable", "formula": "C10H15N6O6P", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": null, "lc_elution_time": null, "lc_reference_article": "", "log_P": "-1.896599999999999", "mass_avg": 344.221, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "3'-amino-3'-deoxyadenosine 5'-(dihydrogen phosphate)", "nature": "Unnatural", "product_ions": null, "pubchem_id": 46173764, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "", "rna_types": "", "short_name": "8AN", "smile": "[O-]P(OC[C@H]1O[C@H]([C@H](O)[C@@H]1N)[n]1c[n]c2c1[n]c[n]c2N)(=O)[O-]", "tautomers_image": true, "tautomers_smiles": true }, "290": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "15", "HBD": "3", "HMDBs": "", "InChI": "InChI=1S/C22H30N7O8P/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(30)16(15(37-22)9-36-38(32,33)34)27-21(31)14(23)8-12-4-6-13(35-3)7-5-12/h4-7,10-11,14-16,18,22,30H,8-9,23H2,1-3H3,(H,27,31)(H2,32,33,34)/p-2/t14-,15+,16+,18+,22+/m0/s1", "InChIKey": "NYICMZBLMICLBS-NVWDDTSBSA-L", "RCSB_ligands": "PPU", "TPSA": "207.41", "abbrev": "\u3424", "atoms": "68", "building_blocks": "", "chemical_types": "", "comment": null, "degeneracy": "not aplicable", "formula": "C22H30N7O8P", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": null, "lc_elution_time": null, "lc_reference_article": "", "log_P": "-0.6766999999999971", "mass_avg": 549.474, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "puromycin-5'-monophosphate", "nature": "Unnatural", "product_ions": null, "pubchem_id": 446782, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "", "rna_types": "", "short_name": "PPU", "smile": "[O-]P(OC[C@H]1O[C@H]([C@H](O)[C@@H]1NC([C@@H](N)Cc1ccc(OC)cc1)=O)[n]1c[n]c2c1[n]c[n]c2N(C)C)(=O)[O-]", "tautomers_image": true, "tautomers_smiles": true }, "294": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "11", "HBD": "2", "HMDBs": "", "InChI": "InChI=1S/C10H14N5O6P/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(21-10)2-20-22(17,18)19/h3-6,10,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/p-2/t5-,6+,10+/m0/s1", "InChIKey": "XKFCKNDXVMFENB-BAJZRUMYSA-L", "RCSB_ligands": "3DA", "TPSA": "165.84", "abbrev": "\u3414", "atoms": "36", "building_blocks": "", "chemical_types": "", "comment": null, "degeneracy": "not aplicable", "formula": "C10H14N5O6P", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": null, "lc_elution_time": null, "lc_reference_article": "", "log_P": "-0.8338000000000003", "mass_avg": 329.206, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "3'-deoxyadenosine-5'-monophosphate", "nature": "Unnatural", "product_ions": null, "pubchem_id": 9883997, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "", "rna_types": "", "short_name": "3DA", "smile": "[O-]P(OC[C@H]1O[C@H]([C@H](O)C1)[n]1c[n]c2c1[n]c[n]c2N)(=O)[O-]", "tautomers_image": true, "tautomers_smiles": true }, "295": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "11", "HBD": "4", "HMDBs": "", "InChI": "InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-1/t4-,6-,7-,10-/m1/s1", "InChIKey": "UDMBCSSLTHHNCD-KQYNXXCUSA-M", "RCSB_ligands": "AP7", "TPSA": "187.32", "abbrev": "\u341b", "atoms": "38", "building_blocks": "", "chemical_types": "", "comment": null, "degeneracy": "not aplicable", "formula": "C10H15N5O7P+", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": null, "lc_elution_time": null, "lc_reference_article": "", "log_P": "-2.443899999999999", "mass_avg": 346.213, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "N1-protonated adenosine-5'-monophosphate", "nature": "Unnatural", "product_ions": null, "pubchem_id": 49866637, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "", "rna_types": "", "short_name": "AP7", "smile": "[O-]P(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n]1c[n]c2c1[n]c[nH+]c2N)(=O)[O-]", "tautomers_image": true, "tautomers_smiles": true }, "298": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "11", "HBD": "4", "HMDBs": "", "InChI": "InChI=1S/C11H16N5O6P/c1-23(19,20)21-2-5-7(17)8(18)11(22-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H,19,20)(H2,12,13,14)/p-1/t5-,7-,8-,11-/m1/s1", "InChIKey": "PXSSQXBLDTZHLF-IOSLPCCCSA-M", "RCSB_ligands": "45A", "TPSA": "165.84", "abbrev": "\u3417", "atoms": "39", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "not aplicable", "formula": "C11H16N5O6P", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-1.1405000000000003", "mass_avg": 345.248, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "5'-O-[(S)-hydroxy(methyl)phosphoryl]adenosine", "nature": "Unnatural", "product_ions": "", "pubchem_id": 445093, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "", "rna_types": "", "short_name": "45A", "smile": "CP(OC[C@@H]1[C@@H](O)[C@@H](O)[C@H]([n]2c3c(c(ncn3)N)nc2)O1)(=O)[O-]", "tautomers_image": true, "tautomers_smiles": true }, "302": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "17", "HBD": "5", "HMDBs": "", "InChI": "InChI=1S/C16H23N6O11P/c1-6(23)8(15(26)27)20-16(28)21(2)12-9-13(18-4-17-12)22(5-19-9)14-11(25)10(24)7(33-14)3-32-34(29,30)31/h4-8,10-11,14,23-25H,3H2,1-2H3,(H,20,28)(H,26,27)(H2,29,30,31)/p-2/t6-,7-,8+,10-,11-,14-/m1/s1", "InChIKey": "VIABIDFODSKCDL-KQSSXJRRSA-L", "RCSB_ligands": "AET", "TPSA": "265.39", "abbrev": "E", "atoms": "34", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "not aplicable", "formula": "C16H21N6O11P", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-1.1981", "mass_avg": 504.345, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000662551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "N6-methyl-N6-threonylcarbamoyladenosine-5'-monophosphate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "130", "related_nucleotides": "", "rna_types": "", "short_name": "pm6t6A", "smile": "[O-]P(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n]1c[n]c2c1[n]c[n]c2N(C)C(=O)N[C@H](C(O)=O)[C@H](O)C)(=O)[O-]", "tautomers_image": true, "tautomers_smiles": true }, "303": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "14", "HBD": "2", "HMDBs": "", "InChI": "InChI=1S/C14H19N8O6P/c1-2-7-3-22(20-19-7)10-11(23)8(4-27-29(24,25)26)28-14(10)21-6-18-9-12(15)16-5-17-13(9)21/h3,5-6,8,10-11,14,23H,2,4H2,1H3,(H2,15,16,17)(H2,24,25,26)/p-2/t8-,10-,11-,14-/m1/s1", "InChIKey": "TWWQOUJMYDQJOB-IDTAVKCVSA-L", "RCSB_ligands": "A9Z", "TPSA": "196.55", "abbrev": "\u3412", "atoms": "48", "building_blocks": "", "chemical_types": "", "comment": null, "degeneracy": "not aplicable", "formula": "C14H19N8O6P", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": null, "lc_elution_time": null, "lc_reference_article": "", "log_P": "-0.8287", "mass_avg": 424.309, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "2'-deoxy-2'-(4-ethyl-1H-1,2,3-triazol-1-yl)adenosine 5'-(dihydrogen phosphate)", "nature": "Unnatural", "product_ions": null, "pubchem_id": 137348913, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "", "rna_types": "", "short_name": "A9Z", "smile": "[O-]P(OC[C@H]1O[C@@H]([n]2c3[n]c[n]c(N)c3[n]c2)[C@@H]([C@@H]1O)[n]1[n][n]c(c1)CC)(=O)[O-]", "tautomers_image": true, "tautomers_smiles": true }, "304": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "13", "HBD": "1", "HMDBs": "", "InChI": "InChI=1S/C17H17BFN5O8P/c19-9-1-2-10-8(3-9)4-28-18(10)31-13-11(5-29-33(25,26)27)30-17(14(13)32-18)24-7-23-12-15(20)21-6-22-16(12)24/h1-3,6-7,11,13-14,17H,4-5H2,(H2,20,21,22)(H2,25,26,27)/q-1/p-2/t11-,13-,14-,17-,18+/m1/s1", "InChIKey": "ZLSXXTYLUMEAGG-LBTDBDNISA-L", "RCSB_ligands": "ANZ", "TPSA": "173.29999999999998", "abbrev": "\u341f", "atoms": "50", "building_blocks": "", "chemical_types": "", "comment": null, "degeneracy": "not aplicable", "formula": "C17H17BFN5O8P-", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": null, "lc_elution_time": null, "lc_reference_article": "", "log_P": "-0.2854000000000001", "mass_avg": 478.113, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "[(6-amino-9H-purin-9-YL)-[5-fluoro-1,3-dihydro-1-hydroxy-2,1-benzoxaborole]-4'YL]methyl dihydrogen phosphate", "nature": "Unnatural", "product_ions": null, "pubchem_id": 16214829, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "", "rna_types": "", "short_name": "ANZ", "smile": "[O-]P(OC[C@H]1O[C@@H]([n]2c3[n]c[n]c(N)c3[n]c2)[C@@H]2O[B@-]3(O[C@H]12)OCc1c3ccc(F)c1)(=O)[O-]", "tautomers_image": true, "tautomers_smiles": true }, "310": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "15", "HBD": "2", "HMDBs": "", "InChI": "InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-4/t4-,6-,7-,10-/m1/s1", "InChIKey": "WHTCPDAXWFLDIH-KQYNXXCUSA-J", "RCSB_ligands": "A3P", "TPSA": "263.54", "abbrev": "\u1ee2", "atoms": "27", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "not aplicable", "formula": "C10H11N5O10P2", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "0.588", "mass_avg": 423.169, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000033551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "adenosine-3',5'-diphosphate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "109", "related_nucleotides": "", "rna_types": "", "short_name": "pAp", "smile": "[O-]P(O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])[O-])[n]1c[n]c2c1[n]c[n]c2N)(=O)[O-]", "tautomers_image": true, "tautomers_smiles": true }, "315": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "12", "HBD": "3", "HMDBs": "", "InChI": "InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7+,10-/m1/s1", "InChIKey": "UDMBCSSLTHHNCD-UHTZMRCNSA-L", "RCSB_ligands": "A5O", "TPSA": "186.07", "abbrev": "\u3420", "atoms": "37", "building_blocks": "", "chemical_types": "", "comment": null, "degeneracy": "not aplicable", "formula": "C10H14N5O7P", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": null, "lc_elution_time": null, "lc_reference_article": "", "log_P": "-1.863", "mass_avg": 345.205, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "adenine arabinose-5'-phosphate", "nature": "Unnatural", "product_ions": null, "pubchem_id": 34768, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "", "rna_types": "", "short_name": "A5O", "smile": "[O-]P(OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)[n]1c[n]c2c1[n]c[n]c2N)(=O)[O-]", "tautomers_image": true, "tautomers_smiles": true }, "316": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "11", "HBD": "2", "HMDBs": "", "InChI": "InChI=1S/C10H13FN5O6P/c11-5-7(17)4(1-21-23(18,19)20)22-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1H2,(H2,12,13,14)(H2,18,19,20)/p-2/t4-,5+,7-,10-/m1/s1", "InChIKey": "WMEBOUQKZKATDW-GQTRHBFLSA-L", "RCSB_ligands": "A5L", "TPSA": "181.31", "abbrev": "\u3401", "atoms": "23", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "not aplicable", "formula": "C10H11FN5O6P", "in_DNA": "Yes", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "0.5718", "mass_avg": 347.196, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-9H-purin-6-amine", "nature": "Unnatural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "", "rna_types": "", "short_name": "A5L", "smile": "[O-]P(OC[C@H]1O[C@H]([C@@H](F)[C@@H]1O)[n]1c[n]c2c1[n]c[n]c2N)(=O)[O-]", "tautomers_image": true, "tautomers_smiles": true }, "317": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "15", "HBD": "3", "HMDBs": "", "InChI": "InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1", "InChIKey": "XTWYTFMLZFPYCI-KQYNXXCUSA-K", "RCSB_ligands": "", "TPSA": "260.71", "abbrev": "", "atoms": "27", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "not aplicable", "formula": "C10H12N5O10P2", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "0.1498", "mass_avg": 424.177, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000000552A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "adenosine-5'-diphosphate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "109", "related_nucleotides": "", "rna_types": "", "short_name": "ppA", "smile": "[O-][P@@](OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n]1c[n]c2c1[n]c[n]c2N)(OP([O-])(=O)[O-])=O", "tautomers_image": true, "tautomers_smiles": true }, "325": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "12", "HBD": "2", "HMDBs": "", "InChI": "InChI=1S/C12H19N6O6P/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(19)7(13)6(24-12)3-23-25(20,21)22/h4-7,9,12,19H,3,13H2,1-2H3,(H2,20,21,22)/p-2/t6-,7-,9-,12-/m1/s1", "InChIKey": "BFPIKGKMRKBBBF-GRIPGOBMSA-L", "RCSB_ligands": "5AA", "TPSA": "184.55", "abbrev": "\u3402", "atoms": "25", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "not aplicable", "formula": "C12H17N6O6P", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "0.1639", "mass_avg": 372.274, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "N6-dimethyl-3'-amino-adenosine-5'-monophosphate", "nature": "Unnatural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "", "rna_types": "", "short_name": "5AA", "smile": "[O-]P(OC[C@H]1O[C@H]([C@H](O)[C@@H]1N)[n]1c[n]c2c1[n]c[n]c2N(C)C)(=O)[O-]", "tautomers_image": false, "tautomers_smiles": false }, "340": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "12", "HBD": "2", "HMDBs": "", "InChI": "InChI=1S/C12H18N5O7P/c1-16-4-15-11-7(10(16)13)14-5-17(11)12-9(22-2)8(18)6(24-12)3-23-25(19,20)21/h4-6,8-9,12-13,18H,3H2,1-2H3,(H2,19,20,21)/p-2/t6-,8-,9-,12-/m1/s1", "InChIKey": "HJNGEIFVNBNRDN-WOUKDFQISA-L", "RCSB_ligands": "", "TPSA": "180.41", "abbrev": "\u0153", "atoms": "25", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "", "formula": "C12H16N5O7P", "in_DNA": null, "in_RNA": null, "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-0.392", "mass_avg": 373.259, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000901551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "1,2'-O-dimethyladenosine-5'-monophosphate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "32", "related_nucleotides": "", "rna_types": "", "short_name": "pm1Am", "smile": "CO[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]1[n]1cnc2c(=N)[n](C)cnc12", "tautomers_image": false, "tautomers_smiles": false }, "342": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "12", "HBD": "1", "HMDBs": "", "InChI": "InChI=1S/C12H17N4O8P/c1-15-4-14-10-7(11(15)18)13-5-16(10)12-9(22-2)8(17)6(24-12)3-23-25(19,20)21/h4-6,8-9,12,17H,3H2,1-2H3,(H2,19,20,21)/p-2/t6-,8-,9-,12-/m1/s1", "InChIKey": "QMUZBFOCLALONG-WOUKDFQISA-L", "RCSB_ligands": "", "TPSA": "173.63", "abbrev": "\u03be", "atoms": "25", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "", "formula": "C12H15N4O8P", "in_DNA": null, "in_RNA": null, "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-0.611", "mass_avg": 374.243, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2009019551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "1,2'-O-dimethylinosine-5'-monophosphate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "33", "related_nucleotides": "", "rna_types": "", "short_name": "pm1Im", "smile": "CO[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]1[n]1cnc2c(=O)[n](C)cnc12", "tautomers_image": false, "tautomers_smiles": false }, "344": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "12", "HBD": "2", "HMDBs": "", "InChI": "InChI=1S/C11H15N4O8P/c1-14-3-13-9-6(10(14)18)12-4-15(9)11-8(17)7(16)5(23-11)2-22-24(19,20)21/h3-5,7-8,11,16-17H,2H2,1H3,(H2,19,20,21)/p-2/t5-,7-,8-,11-/m1/s1", "InChIKey": "CPKNFRPSNBOHIM-IOSLPCCCSA-L", "RCSB_ligands": "", "TPSA": "184.63", "abbrev": "O", "atoms": "24", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "", "formula": "C11H13N4O8P", "in_DNA": null, "in_RNA": null, "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-1.2651", "mass_avg": 360.217, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000019551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "1-methylinosine-5'-monophosphate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "26", "related_nucleotides": "", "rna_types": "", "short_name": "pm1I", "smile": "C[n]1cnc2c(nc[n]2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1=O", "tautomers_image": false, "tautomers_smiles": false }, "367": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "11", "HBD": "2", "HMDBs": "", "InChI": "InChI=1S/C11H15N4O8P/c1-21-8-7(16)5(2-22-24(18,19)20)23-11(8)15-4-14-6-9(15)12-3-13-10(6)17/h3-5,7-8,11,16H,2H2,1H3,(H,12,13,17)(H2,18,19,20)/p-2/t5-,7-,8-,11-/m1/s1", "InChIKey": "MWHCPXIIGADQLW-IOSLPCCCSA-L", "RCSB_ligands": "", "TPSA": "184.49", "abbrev": "\u0428", "atoms": "24", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "", "formula": "C11H13N4O8P", "in_DNA": null, "in_RNA": null, "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-0.6214", "mass_avg": 360.217, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000909551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "2'-O-methylinosine-5'-monophosphate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "128", "related_nucleotides": "", "rna_types": "", "short_name": "pIm", "smile": "CO[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]1[n]1cnc2c(=O)[nH]cnc12", "tautomers_image": true, "tautomers_smiles": true }, "371": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "12", "HBD": "3", "HMDBs": "", "InChI": "InChI=1S/C12H18N5O7P/c1-4-14-10(13)7-11(15-4)17(5(2)16-7)12-9(19)8(18)6(24-12)3-23-25(20,21)22/h6,8-9,12,18-19H,3H2,1-2H3,(H2,13,14,15)(H2,20,21,22)/p-2/t6-,8-,9-,12-/m1/s1", "InChIKey": "YUHKBTJEYBIOJY-WOUKDFQISA-L", "RCSB_ligands": "", "TPSA": "201.54", "abbrev": "\u00b1", "atoms": "25", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "", "formula": "C12H16N5O7P", "in_DNA": null, "in_RNA": null, "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "0.2114", "mass_avg": 373.259, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000028551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "2,8-dimethyladenosine-5'-monophosphate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "136", "related_nucleotides": "", "rna_types": "", "short_name": "pm2,8A", "smile": "Cc1nc(N)c2nc(C)[n]([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1", "tautomers_image": true, "tautomers_smiles": true }, "372": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "14", "HBD": "3", "HMDBs": "", "InChI": "InChI=1S/C17H26N5O7PS2/c1-9(2)4-5-18-14-11-15(21-17(20-14)32-8-31-3)22(7-19-11)16-13(24)12(23)10(29-16)6-28-30(25,26)27/h4,7,10,12-13,16,23-24H,5-6,8H2,1-3H3,(H,18,20,21)(H2,25,26,27)/p-2/t10-,12-,13-,16-/m1/s1", "InChIKey": "XOLURCUASUTVMS-XNIJJKJLSA-L", "RCSB_ligands": "", "TPSA": "238.15", "abbrev": "\u00a3", "atoms": "32", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "", "formula": "C17H24N5O7PS2", "in_DNA": null, "in_RNA": null, "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "2.2949", "mass_avg": 505.506, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2021161551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "2- methylthiomethylenethio-N6-isopentenyl-adenosine-5'-monophosphate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "182", "related_nucleotides": "", "rna_types": "", "short_name": "pmsms2i6A", "smile": "CSCSc1nc(NCC=C(C)C)c2nc[n]([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1", "tautomers_image": true, "tautomers_smiles": true }, "374": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "16", "HBD": "4", "HMDBs": "", "InChI": "InChI=1S/C17H22N5O10PS/c1-5(23)8-12(25)7(15(27)19-8)9-10-14(21-17(20-9)34-2)22(4-18-10)16-13(26)11(24)6(32-16)3-31-33(28,29)30/h4-8,11,13,16,23-24,26H,3H2,1-2H3,(H,19,27)(H2,28,29,30)/p-2/t5-,6-,7?,8+,11-,13-,16-/m1/s1", "InChIKey": "LBJXCOJHSQYHRF-WVBGSMQSSA-L", "RCSB_ligands": "", "TPSA": "267.22", "abbrev": "\u00ff", "atoms": "34", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "", "formula": "C17H20N5O10PS", "in_DNA": null, "in_RNA": null, "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-0.9862", "mass_avg": 517.407, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2002164551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "2-methylthio cyclic N6-threonylcarbamoyladenosine-5'-monophosphate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "180", "related_nucleotides": "", "rna_types": "", "short_name": "pms2ct6A", "smile": "CSc1nc(C2C(=O)N[C@@H]([C@@H](C)O)C2=O)c2nc[n]([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1", "tautomers_image": true, "tautomers_smiles": true }, "375": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "14", "HBD": "4", "HMDBs": "", "InChI": "InChI=1S/C16H24N5O8PS/c1-8(5-22)3-4-17-13-10-14(20-16(19-13)31-2)21(7-18-10)15-12(24)11(23)9(29-15)6-28-30(25,26)27/h3,7,9,11-12,15,22-24H,4-6H2,1-2H3,(H,17,19,20)(H2,25,26,27)/p-2/t9-,11-,12-,15-/m1/s1", "InChIKey": "SBHUFFXGLLCMFX-SDBHATRESA-L", "RCSB_ligands": "", "TPSA": "233.08", "abbrev": "\u2260", "atoms": "31", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "", "formula": "C16H22N5O8PS", "in_DNA": null, "in_RNA": null, "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "0.5766", "mass_avg": 475.413, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2002160551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "2-methylthio-N6-(cis-hydroxyisopentenyl) adenosine-5'-monophosphate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "126", "related_nucleotides": "", "rna_types": "", "short_name": "pms2io6A", "smile": "CSc1nc(NCC=C(C)CO)c2nc[n]([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1", "tautomers_image": true, "tautomers_smiles": true }, "376": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "18", "HBD": "6", "HMDBs": "", "InChI": "InChI=1S/C17H25N6O11PS/c1-3-6(24)8(15(27)28)19-16(29)20-12-9-13(22-17(21-12)36-2)23(5-18-9)14-11(26)10(25)7(34-14)4-33-35(30,31)32/h5-8,10-11,14,24-26H,3-4H2,1-2H3,(H,27,28)(H2,30,31,32)(H2,19,20,21,22,29)/p-2/t6?,7-,8?,10-,11-,14-/m1/s1", "InChIKey": "UTSQGHCKOAXZIX-DGTGAXRRSA-L", "RCSB_ligands": "", "TPSA": "299.48", "abbrev": "\u2248", "atoms": "36", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "", "formula": "C17H23N6O11PS", "in_DNA": null, "in_RNA": null, "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-0.0374", "mass_avg": 550.437, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2002163551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "2-methylthio-N6-hydroxynorvalylcarbamoyladenosine-5'-monophosphate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "79", "related_nucleotides": "", "rna_types": "", "short_name": "pms2hn6A", "smile": "CCC(O)C(NC(=O)Nc1nc(SC)nc2c1nc[n]2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O)C(=O)O", "tautomers_image": true, "tautomers_smiles": true }, "377": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "13", "HBD": "3", "HMDBs": "", "InChI": "InChI=1S/C12H18N5O7PS/c1-13-9-6-10(16-12(15-9)26-2)17(4-14-6)11-8(19)7(18)5(24-11)3-23-25(20,21)22/h4-5,7-8,11,18-19H,3H2,1-2H3,(H,13,15,16)(H2,20,21,22)/p-2/t5-,7-,8-,11-/m1/s1", "InChIKey": "CXKOHPQQIHCMSO-IOSLPCCCSA-L", "RCSB_ligands": "", "TPSA": "212.85", "abbrev": "\u221e", "atoms": "26", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "", "formula": "C12H16N5O7PS", "in_DNA": null, "in_RNA": null, "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "0.2678", "mass_avg": 405.324, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000621551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "2-methylthio-N6-methyladenosine-5'-monophosphate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "5", "related_nucleotides": "", "rna_types": "", "short_name": "pms2m6A", "smile": "CNc1nc(SC)nc2c1nc[n]2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O", "tautomers_image": true, "tautomers_smiles": true }, "378": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "18", "HBD": "6", "HMDBs": "", "InChI": "InChI=1S/C16H23N6O11PS/c1-5(23)7(14(26)27)18-15(28)19-11-8-12(21-16(20-11)35-2)22(4-17-8)13-10(25)9(24)6(33-13)3-32-34(29,30)31/h4-7,9-10,13,23-25H,3H2,1-2H3,(H,26,27)(H2,29,30,31)(H2,18,19,20,21,28)/p-2/t5?,6-,7?,9-,10-,13-/m1/s1", "InChIKey": "CVAJCPGRFVTHBT-HZPYULPISA-L", "RCSB_ligands": "12A", "TPSA": "299.48", "abbrev": "[", "atoms": "35", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "", "formula": "C16H21N6O11PS", "in_DNA": null, "in_RNA": null, "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-0.4275", "mass_avg": 536.41, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2002162551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "2-methylthio-N6-threonylcarbamoyladenosine-5'-monophosphate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "55", "related_nucleotides": "", "rna_types": "", "short_name": "pms2t6A", "smile": "CSc1nc(NC(=O)NC(C(=O)O)C(C)O)c2nc[n]([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1", "tautomers_image": true, "tautomers_smiles": true }, "410": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "12", "HBD": "3", "HMDBs": "", "InChI": "InChI=1S/C11H16N5O7P/c1-4-15-6-9(12)13-3-14-10(6)16(4)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3,5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)(H2,19,20,21)/p-2/t5-,7-,8-,11-/m1/s1", "InChIKey": "JWZROMVIBJLGRQ-IOSLPCCCSA-L", "RCSB_ligands": "", "TPSA": "201.54", "abbrev": "\u00e2", "atoms": "24", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "", "formula": "C11H14N5O7P", "in_DNA": null, "in_RNA": null, "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-0.097", "mass_avg": 359.232, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000008551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "8-methyladenosine-5'-monophosphate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "131", "related_nucleotides": "", "rna_types": "", "short_name": "pm8A", "smile": "Cc1nc2c(N)ncnc2[n]1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O", "tautomers_image": true, "tautomers_smiles": true }, "413": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "16", "HBD": "4", "HMDBs": "", "InChI": "InChI=1S/C15H19N6O10P/c1-5(22)7-14(25)31-15(19-7)20-11-8-12(17-3-16-11)21(4-18-8)13-10(24)9(23)6(30-13)2-29-32(26,27)28/h3-7,9-10,13,22-24H,2H2,1H3,(H2,26,27,28)(H,16,17,19,20)/p-2/t5?,6-,7?,9-,10-,13-/m1/s1", "InChIKey": "UOWQVIGOQLXGSK-HZPYULPISA-L", "RCSB_ligands": "", "TPSA": "246.44", "abbrev": "e", "atoms": "32", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "", "formula": "C15H17N6O10P", "in_DNA": null, "in_RNA": null, "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-1.3567", "mass_avg": 472.303, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000069551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "cyclic N6-threonylcarbamoyladenosine-5'-monophosphate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "175", "related_nucleotides": "", "rna_types": "", "short_name": "pct6A", "smile": "CC(O)C1NC(=Nc2ncnc3c2nc[n]3[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)OC1=O", "tautomers_image": true, "tautomers_smiles": true }, "417": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "18", "HBD": "7", "HMDBs": "", "InChI": "InChI=1S/C15H21N6O12P/c22-1-5(23)7(14(26)27)19-15(28)20-11-8-12(17-3-16-11)21(4-18-8)13-10(25)9(24)6(33-13)2-32-34(29,30)31/h3-7,9-10,13,22-25H,1-2H2,(H,26,27)(H2,29,30,31)(H2,16,17,19,20,28)/p-2/t5?,6-,7?,9-,10-,13-/m1/s1", "InChIKey": "CSEXAYMULHGRCQ-HZPYULPISA-L", "RCSB_ligands": "", "TPSA": "294.41", "abbrev": "\u00ab", "atoms": "34", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "", "formula": "C15H19N6O12P", "in_DNA": null, "in_RNA": null, "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-2.177", "mass_avg": 506.318, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2002165551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "hydroxy-N6-threonylcarbamoyladenosine-5'-monophosphate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "181", "related_nucleotides": "", "rna_types": "", "short_name": "pht6A", "smile": "O=C(Nc1ncnc2c1nc[n]2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O)NC(C(=O)O)C(O)CO", "tautomers_image": true, "tautomers_smiles": true }, "430": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "12", "HBD": "2", "HMDBs": "", "InChI": "InChI=1S/C12H18N5O7P/c1-13-10-7-11(15-4-14-10)17(5-16-7)12-9(22-2)8(18)6(24-12)3-23-25(19,20)21/h4-6,8-9,12,18H,3H2,1-2H3,(H,13,14,15)(H2,19,20,21)/p-2/t6-,8-,9-,12-/m1/s1", "InChIKey": "RCPFPDICXYXAPF-WOUKDFQISA-L", "RCSB_ligands": "", "TPSA": "176.55", "abbrev": "\u03c7", "atoms": "25", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "", "formula": "C12H16N5O7P", "in_DNA": null, "in_RNA": null, "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "0.2", "mass_avg": 373.259, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000906551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "N6,2'-O-dimethyladenosine-5'-monophospate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "82", "related_nucleotides": "", "rna_types": "", "short_name": "pm6Am", "smile": "CNc1ncnc2c1nc[n]2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1OC", "tautomers_image": true, "tautomers_smiles": true }, "431": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "12", "HBD": "1", "HMDBs": "", "InChI": "InChI=1S/C13H20N5O7P/c1-17(2)11-8-12(15-5-14-11)18(6-16-8)13-10(23-3)9(19)7(25-13)4-24-26(20,21)22/h5-7,9-10,13,19H,4H2,1-3H3,(H2,20,21,22)/p-2/t7-,9-,10-,13-/m1/s1", "InChIKey": "OROHJDZFJOHPRL-QYVSTXNMSA-L", "RCSB_ligands": "", "TPSA": "167.76", "abbrev": "\u03b7", "atoms": "26", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "", "formula": "C13H18N5O7P", "in_DNA": null, "in_RNA": null, "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "0.1513", "mass_avg": 387.285, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2009066551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "N6,N6,2'-O-trimethyladenosine-5'-monophospate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "124", "related_nucleotides": "", "rna_types": "", "short_name": "pm6,6Am", "smile": "CO[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]1[n]1cnc2c(N(C)C)ncnc12", "tautomers_image": false, "tautomers_smiles": false }, "432": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "13", "HBD": "4", "HMDBs": "", "InChI": "InChI=1S/C15H22N5O8P/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(28-15)5-27-29(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,16,17,18)(H2,24,25,26)/p-2/t9-,11-,12-,15-/m1/s1", "InChIKey": "IRILMCCKFANGJQ-SDBHATRESA-L", "RCSB_ligands": "", "TPSA": "207.78", "abbrev": "\u1efc", "atoms": "29", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "", "formula": "C15H20N5O8P", "in_DNA": null, "in_RNA": null, "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-0.1453", "mass_avg": 429.322, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000060551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "N6-(cis-hydroxyisopentenyl)adenosine-5'-monophospate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "10", "related_nucleotides": "", "rna_types": "", "short_name": "pio6A", "smile": "CC(=CCNc1ncnc2c1nc[n]2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O)CO", "tautomers_image": true, "tautomers_smiles": true }, "433": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "13", "HBD": "3", "HMDBs": "", "InChI": "InChI=1S/C12H16N5O8P/c1-5(18)16-10-7-11(14-3-13-10)17(4-15-7)12-9(20)8(19)6(25-12)2-24-26(21,22)23/h3-4,6,8-9,12,19-20H,2H2,1H3,(H2,21,22,23)(H,13,14,16,18)/p-2/t6-,8-,9-,12-/m1/s1", "InChIKey": "HEIJLJLFABINGL-WOUKDFQISA-L", "RCSB_ligands": "", "TPSA": "204.62", "abbrev": "\u21d3", "atoms": "26", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "", "formula": "C12H14N5O8P", "in_DNA": null, "in_RNA": null, "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-0.5374", "mass_avg": 387.242, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000064551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "N6-acetyladenosine-5'-monophospate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "125", "related_nucleotides": "", "rna_types": "", "short_name": "pac6A", "smile": "CC(=O)Nc1ncnc2c1nc[n]2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O", "tautomers_image": true, "tautomers_smiles": true }, "434": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "13", "HBD": "3", "HMDBs": "", "InChI": "InChI=1S/C11H14N5O8P/c17-4-15-9-6-10(13-2-12-9)16(3-14-6)11-8(19)7(18)5(24-11)1-23-25(20,21)22/h2-5,7-8,11,18-19H,1H2,(H2,20,21,22)(H,12,13,15,17)/p-2/t5-,7-,8-,11-/m1/s1", "InChIKey": "PZPJTESGCRELTA-IOSLPCCCSA-L", "RCSB_ligands": "", "TPSA": "204.62", "abbrev": "\u03e8", "atoms": "25", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "", "formula": "C11H12N5O8P", "in_DNA": null, "in_RNA": null, "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-0.2916", "mass_avg": 373.215, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000067551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "N6-formyladenosine-5'-monophospate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "177", "related_nucleotides": "", "rna_types": "", "short_name": "pf6A", "smile": "O=CNc1ncnc2c1nc[n]2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O", "tautomers_image": true, "tautomers_smiles": true }, "435": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "16", "HBD": "5", "HMDBs": "", "InChI": "InChI=1S/C13H17N6O10P/c20-6(21)1-14-13(24)18-10-7-11(16-3-15-10)19(4-17-7)12-9(23)8(22)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,22-23H,1-2H2,(H,20,21)(H2,25,26,27)(H2,14,15,16,18,24)/p-2/t5-,8-,9-,12-/m1/s1", "InChIKey": "AJRPJXAGFQSUFS-JJNLEZRASA-L", "RCSB_ligands": "", "TPSA": "253.95", "abbrev": "\u2261", "atoms": "30", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "", "formula": "C13H15N6O10P", "in_DNA": null, "in_RNA": null, "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-0.8988", "mass_avg": 446.266, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000065551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "N6-glycinylcarbamoyladenosine-5'-monophosphate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "114", "related_nucleotides": "", "rna_types": "", "short_name": "pg6A", "smile": "O=C(O)CNC(=O)Nc1ncnc2c1nc[n]2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O", "tautomers_image": true, "tautomers_smiles": true }, "436": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "13", "HBD": "4", "HMDBs": "", "InChI": "InChI=1S/C11H16N5O8P/c17-4-15-9-6-10(13-2-12-9)16(3-14-6)11-8(19)7(18)5(24-11)1-23-25(20,21)22/h2-3,5,7-8,11,17-19H,1,4H2,(H,12,13,15)(H2,20,21,22)/p-2/t5-,7-,8-,11-/m1/s1", "InChIKey": "HLCXXKLOAHDOAW-IOSLPCCCSA-L", "RCSB_ligands": "", "TPSA": "207.78", "abbrev": "\u03ea", "atoms": "25", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "", "formula": "C11H14N5O8P", "in_DNA": null, "in_RNA": null, "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-1.1341", "mass_avg": 375.231, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000068551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "N6-hydroxymethyladenosine-5'-monophosphate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "176", "related_nucleotides": "", "rna_types": "", "short_name": "phm6A", "smile": "O=P([O-])([O-])OC[C@H]1O[C@@H]([n]2cnc3c(NCO)ncnc23)[C@H](O)[C@@H]1O", "tautomers_image": true, "tautomers_smiles": true }, "437": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "17", "HBD": "6", "HMDBs": "", "InChI": "InChI=1S/C16H23N6O11P/c1-2-6(23)8(15(26)27)20-16(28)21-12-9-13(18-4-17-12)22(5-19-9)14-11(25)10(24)7(33-14)3-32-34(29,30)31/h4-8,10-11,14,23-25H,2-3H2,1H3,(H,26,27)(H2,29,30,31)(H2,17,18,20,21,28)/p-2/t6?,7-,8?,10-,11-,14-/m1/s1", "InChIKey": "FCEWVPFYLVOGID-DGTGAXRRSA-L", "RCSB_ligands": "", "TPSA": "274.18", "abbrev": "\u221a", "atoms": "34", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "", "formula": "C16H21N6O11P", "in_DNA": null, "in_RNA": null, "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-0.7593", "mass_avg": 504.345, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "2000063551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "N6-hydroxynorvalylcarbamoyladenosine-5'-monophosphate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "19", "related_nucleotides": "", "rna_types": "", "short_name": "phn6A", "smile": "CCC(O)C(NC(=O)Nc1ncnc2c1nc[n]2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O)C(=O)O", "tautomers_image": true, "tautomers_smiles": true }, "444": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": "12", "HBD": "3", "HMDBs": "", "InChI": "InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1", "InChIKey": "UDMBCSSLTHHNCD-KQYNXXCUSA-L", "RCSB_ligands": "", "TPSA": "201.54", "abbrev": "A", "atoms": "23", "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "", "formula": "C10H12N5O7P", "in_DNA": null, "in_RNA": null, "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": "-0.4054", "mass_avg": 345.205, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": true, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "adenosine-5'-monophosphate", "nature": "Natural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "109", "related_nucleotides": "", "rna_types": "", "short_name": "pA", "smile": "Nc1c2c([n]([C@H]3[C@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O3)cn2)ncn1", "tautomers_image": true, "tautomers_smiles": true }, "447": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": null, "HBD": null, "HMDBs": "", "InChI": "InChI=1S/C10H15N6O5P/c11-5-1-7(21-6(5)2-20-22(17,18)19)16-4-15-8-9(12)13-3-14-10(8)16/h3-7H,1-2,11H2,(H2,12,13,14)(H2,17,18,19)/t5-,6+,7+/m0/s1", "InChIKey": "CQMGILZSAPHZQF-RRKCRQDMSA-N", "RCSB_ligands": "", "TPSA": null, "abbrev": "\u4e32", "atoms": null, "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "", "formula": "C10H15N6O5P", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": null, "mass_avg": null, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": false, "modified_residue_2D_smi_file": false, "modified_residue_3D_mol2_file": false, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "1000000551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "[(2S,3S,5R)-3-amino-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate\"", "nature": "Unnatural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "", "rna_types": "", "short_name": "A43", "smile": "c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)N)N", "tautomers_image": true, "tautomers_smiles": true }, "454": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": null, "HBD": null, "HMDBs": "", "InChI": null, "InChIKey": null, "RCSB_ligands": "", "TPSA": null, "abbrev": "\u4ece", "atoms": null, "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "", "formula": "C9H12N5O5P", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": null, "mass_avg": null, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": false, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "1000000551U", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "[(2R,3S,5R)-5-(6-amino-8-deuteriopurin-9-yl)-3-hydroxyoxolan-2-yl]phosphonicacid", "nature": "Unnatural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "", "rna_types": "", "short_name": "2HA", "smile": "[2H]c2nc1c(N)ncnc1n2[C@H]3C[C@H](O)[C@@H](P(=O)(O)O)O3", "tautomers_image": true, "tautomers_smiles": false }, "458": { "CYP2C9_isoform_image": true, "CYP2D6_isoform_image": true, "CYP3A4_isoform_image": true, "HBA1": null, "HBD": null, "HMDBs": "", "InChI": "InChI=1S/C9H12N5O6P/c10-6-3-7(12-1-11-6)14(2-13-3)8-4(15)5(16)9(20-8)21(17,18)19/h1-2,4-5,8-9,15-16H,(H2,10,11,12)(H2,17,18,19)/t4?,5-,8+,9+/m0/s1", "InChIKey": "VPRXJAHZVKEKQS-NHAGEOGHSA-N", "RCSB_ligands": "", "TPSA": null, "abbrev": "\u4e83", "atoms": null, "building_blocks": "", "chemical_types": "", "comment": "", "degeneracy": "", "formula": "C9H12N5O6P", "in_DNA": "No", "in_RNA": "Yes", "kingdom_types": "", "lc_elution_comment": "", "lc_elution_time": "", "lc_reference_article": "", "log_P": null, "mass_avg": null, "mass_monoiso": null, "mass_prot": null, "modified_residue_2D_mol2_file": true, "modified_residue_2D_mol_file": true, "modified_residue_2D_pdb_file": true, "modified_residue_2D_sdf_file": true, "modified_residue_2D_smi_file": false, "modified_residue_3D_mol2_file": true, "modified_residue_3D_mol_file": true, "modified_residue_3D_pdb_file": true, "modified_residue_3D_sdf_file": true, "modified_residue_image_file": true, "modomics_code": "3000000551A", "moiety_type": "nucleotide", "ms_file": false, "ms_reference": "", "msms_file": false, "msmsms_file": false, "name": "[(2R,3S,5R)-5-(6-amino-8-deuteriopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]phosphonicacid", "nature": "Unnatural", "product_ions": "", "pubchem_id": null, "reference_moiety": "Adenosine", "related_articles": "", "related_nucleosides": "", "related_nucleotides": "", "rna_types": "", "short_name": "AD2", "smile": "[2H]c2nc1c(N)ncnc1n2[C@@H]3O[C@H](P(=O)(O)O)[C@@H](O)C3O", "tautomers_image": true, "tautomers_smiles": false } }