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| Ligand ID | 8JD |
| InChI | InChI=1S/C23H39N7O13P2S/c1-4-46-8-7-25-14(31)5-6-26-21(35)18(34)23(2,3)10-41-45(38,39)43-44(36,37)40-9-13-16(32)17(33)22(42-13)30-12-29-15-19(24)27-11-28-20(15)30/h11-13,16-18,22,32-34H,4-10H2,1-3H3,(H,25,31)(H,26,35)(H,36,37)(H,38,39)(H2,24,27,28)/t13-,16-,17-,18+,22-/m1/s1 |
| InChIKey | ZYQGAGMIMDQCKA-ZSJPKINUSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CCSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 | | CACTVS 3.385 | CCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 | | ACDLabs 12.01 | Nc2ncnc3n(C1OC(C(O)C1O)COP(O)(=O)OP(O)(=O)OCC(C)(C(C(NCCC(NCCSCC)=O)=O)O)C)cnc23 | | OpenEye OEToolkits 2.0.6 | CCSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O | | OpenEye OEToolkits 2.0.6 | CCSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O |
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| Formula | C23 H39 N7 O13 P2 S |
| Name | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (3R)-4-[(3-{[2-(ethylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name);
Ethyl Coenzyme A |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 5uqr Chain B Residue 504
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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