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| Ligand ID | BTX |
| InChI | InChI=1S/C20H30N7O8PS/c21-17-14-18(23-8-22-17)27(9-24-14)19-16(29)15(28)11(35-19)6-34-36(31,32)33-5-3-1-2-4-12-13-10(7-37-12)25-20(30)26-13/h8-13,15-16,19,28-29H,1-7H2,(H,31,32)(H2,21,22,23)(H2,25,26,30)/t10-,11+,12-,13-,15+,16+,19+/m0/s1 |
| InChIKey | KBOGUFFJCBPJEH-SQGSUPJISA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.341 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)OCCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H]3O | | CACTVS 3.341 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OCCCCC[CH]4SC[CH]5NC(=O)N[CH]45)[CH](O)[CH]3O | | ACDLabs 10.04 | O=C1NC2C(SCC2N1)CCCCCOP(=O)(O)OCC5OC(n3c4ncnc(N)c4nc3)C(O)C5O | | OpenEye OEToolkits 1.5.0 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OCCCCCC4C5C(CS4)NC(=O)N5)O)O)N | | OpenEye OEToolkits 1.5.0 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OCCCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)O)N |
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| Formula | C20 H30 N7 O8 P S |
| Name | ((2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDROFURAN-2-YL)METHYL 5-((3AS,4S,6AR)-2-OXO-HEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL)PENTYL HYDROGEN PHOSPHATE;
BIOTINOL-5-AMP |
| ChEMBL | CHEMBL1231498 |
| DrugBank | DB04651 |
| ZINC | ZINC000014881284
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| PDB chain | 2e41 Chain A Residue 1301
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[View ligand structure]
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