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| Ligand ID | IVC |
| InChI | InChI=1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1 |
| InChIKey | UYVZIWWBJMYRCD-ZMHDXICWSA-N |
| SMILES | | Software | SMILES |
|---|
| ACDLabs 12.01 | OP(OC1C(OC(C1O)n2cnc3c2ncnc3N)COP(OP(=O)(O)OCC(C)(C(O)C(=O)NCCC(NCCSC(CC(C)C)=O)=O)C)(O)=O)(O)=O | | OpenEye OEToolkits 1.9.2 | CC(C)CC(=O)SCCNC(=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)OP(=O)(O)O)O | | CACTVS 3.385 | CC(C)CC(=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 | | OpenEye OEToolkits 1.9.2 | CC(C)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O | | CACTVS 3.385 | CC(C)CC(=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 |
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| Formula | C26 H44 N7 O17 P3 S |
| Name | Isovaleryl-coenzyme A;
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 3-methylbutanethioate |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000008551494
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| PDB chain | 5k7z Chain C Residue 301
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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