PRD_000955
概要
| 名称: | 3-hydroxy-N-{(2S,3R)-3-hydroxy-4-[(2-methylpropyl){[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino]-1-phenylbutan-2-yl}benzamide |
| 組成式: | C28 H31 N3 O6 S2 |
| 電荷: | 0 |
| 化学式量: | 569.692 |
| 分子種別: | NON-POLYMER |
| ポリマー配列: | 3HB, FV0, 5TS |
| 非ポリマー要素: | |
| BIRDクラス: | Inhibitor |
| PDB中の表現: | single molecule |
| 表記: | SYNTHETIC HIV-1 PROTEASE INHIBITOR |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 3-hydroxy-N-{(2S,3R)-3-hydroxy-4-[(2-methylpropyl){[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino]-1-phenylbutan-2-yl}benzamide |
| OpenEye OEToolkits | 1.7.2 | N-[(2S,3R)-4-[2-methylpropyl-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl-amino]-3-oxidanyl-1-phenyl-butan-2-yl]-3-oxidanyl-benzamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=S(=O)(c2sc(c1oncc1)cc2)N(CC(C)C)CC(O)C(NC(=O)c3cccc(O)c3)Cc4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C28H31N3O6S2/c1-19(2)17-31(39(35,36)27-12-11-26(38-27)25-13-14-29-37-25)18-24(33)23(15-20-7-4-3-5-8-20)30-28(34)21-9-6-10-22(32)16-21/h3-14,16,19,23-24,32-33H,15,17-18H2,1-2H3,(H,30,34)/t23-,24+/m0/s1 |
| InChIKey | InChI | 1.03 | YMMHVVLAGFSMTG-BJKOFHAPSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cccc(O)c2)[S](=O)(=O)c3sc(cc3)c4oncc4 |
| SMILES | CACTVS | 3.370 | CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)c2cccc(O)c2)[S](=O)(=O)c3sc(cc3)c4oncc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc(s3)c4ccno4 |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC(C)CN(CC(C(Cc1ccccc1)NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc(s3)c4ccno4 |
