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| Ligand ID | 3KK |
| InChI | InChI=1S/C25H42N7O18P3S/c1-24(2,18(35)21(36)28-6-5-14(33)27-7-8-54-23(37)25(3,4)38)10-47-53(44,45)50-52(42,43)46-9-13-17(49-51(39,40)41)16(34)22(48-13)32-12-31-15-19(26)29-11-30-20(15)32/h11-13,16-18,22,34-35,38H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,16-,17-,18+,22-/m1/s1 |
| InChIKey | FFVUICCDNWZCRC-ZSJPKINUSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | CC(C)(O)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23 | | ACDLabs 12.01 | O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C(O)(C)C | | OpenEye OEToolkits 1.7.6 | CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C(C)(C)O)O | | OpenEye OEToolkits 1.7.6 | CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(C)(C)O)O | | CACTVS 3.385 | CC(C)(O)C(=O)SCCNC(=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[P](O)(O)=O)n2cnc3c(N)ncnc23 |
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| Formula | C25 H42 N7 O18 P3 S |
| Name | S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 2-hydroxy-2-methylpropanethioate;
2-Hydroxyisobutyryl-Coenzyme A |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000216125318
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| PDB chain | 7pt2 Chain B Residue 702
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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