PRD_000454
概要
| 名称: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide |
| 別名: | Fortovase SAQUINAVIR; RO 31-8959 |
| 組成式: | C38 H50 N6 O5 |
| 電荷: | 0 |
| 化学式量: | 670.841 |
| 分子種別: | peptide-like |
| ポリマー配列: | QNC, ASN, HP0, NTB |
| 非ポリマー要素: | |
| BIRDクラス: | Inhibitor |
| PDB中の表現: | single molecule |
| Families: | FAM_000327 |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N~1~-{(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}-N~2~-(quinolin-2-ylcarbonyl)-L-aspartamide |
| OpenEye OEToolkits | 1.7.0 | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide |
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=C(N)CC(NC(=O)c1nc2c(cc1)cccc2)C(=O)NC(Cc3ccccc3)C(O)CN5C(C(=O)NC(C)(C)C)CC4C(CCCC4)C5 |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(N)=O)NC(=O)c4ccc5ccccc5n4 |
| SMILES | CACTVS | 3.370 | CC(C)(C)NC(=O)[CH]1C[CH]2CCCC[CH]2CN1C[CH](O)[CH](Cc3ccccc3)NC(=O)[CH](CC(N)=O)NC(=O)c4ccc5ccccc5n4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@]1C[C@H]([C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)N)NC(=O)c4ccc5ccccc5n4)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(Cc3ccccc3)NC(=O)C(CC(=O)N)NC(=O)c4ccc5ccccc5n4)O |
| InChI | InChI | 1.03 | InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1 |
| InChIKey | InChI | 1.03 | QWAXKHKRTORLEM-UGJKXSETSA-N |
