Structure of PDB 3nuj Chain A Binding Site BS01 |
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| Ligand ID | 478 |
| InChI | InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1 |
| InChIKey | YMARZQAQMVYCKC-OEMFJLHTSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.370 | CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CCOC2)[S](=O)(=O)c3ccc(N)cc3 | | ACDLabs 12.01 | O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3 | | OpenEye OEToolkits 1.7.0 | CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CCOC2)O)S(=O)(=O)c3ccc(cc3)N | | OpenEye OEToolkits 1.7.0 | CC(C)C[N@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)c3ccc(cc3)N | | CACTVS 3.370 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)[S](=O)(=O)c3ccc(N)cc3 |
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| Formula | C25 H35 N3 O6 S |
| Name | {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER;
Amprenavir |
| ChEMBL | CHEMBL116 |
| DrugBank | DB00701 |
| ZINC | ZINC000003809192
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| PDB chain | 3nuj Chain B Residue 401
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