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| Ligand ID | GEK |
| InChI | InChI=1S/C16H22N6O7S/c17-7(16(27)28)1-2-30(4-9(23)24)3-8-11(25)12(26)15(29-8)22-6-21-10-13(18)19-5-20-14(10)22/h5-8,11-12,15,25-26H,1-4,17H2,(H3-,18,19,20,23,24,27,28)/t7-,8+,11+,12+,15+,30-/m0/s1 |
| InChIKey | VFFTYSZNZJBRBG-HEOPWLPUSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.370 | Nc1ncnc2n(cnc12)[CH]3O[CH](C[S+](CC[CH]([NH3+])C([O-])=O)CC([O-])=O)[CH](O)[CH]3O | | OpenEye OEToolkits 1.7.6 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[S@+](CC[C@@H](C(=O)[O-])[NH3+])CC(=O)[O-])O)O)N | | OpenEye OEToolkits 1.7.6 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C[S+](CCC(C(=O)[O-])[NH3+])CC(=O)[O-])O)O)N | | CACTVS 3.370 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C[S@+](CC[C@H]([NH3+])C([O-])=O)CC([O-])=O)[C@@H](O)[C@H]3O | | ACDLabs 12.01 | [O-]C(=O)C[S+](CCC(C([O-])=O)[NH3+])CC3OC(n2cnc1c(ncnc12)N)C(O)C3O |
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| Formula | C16 H22 N6 O7 S |
| Name | (2S)-4-[{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(carboxylatomethyl)sulfonio] -2-ammoniobutanoate;
CARBOXY-S-ADENOSYLMETHIONINE |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 4gek Chain A Residue 302
[Download ligand structure]
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[View ligand structure]
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