PRD_001210
概要
| 名称: | N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide |
| 組成式: | C26 H43 N3 O5 |
| 電荷: | 0 |
| 化学式量: | 477.637 |
| 分子種別: | NON-POLYMER |
| ポリマー配列: | PHQ, LEU, LEU, DCL |
| 非ポリマー要素: | |
| BIRDクラス: | Inhibitor |
| PDB中の表現: | single molecule |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide |
| OpenEye OEToolkits | 1.7.6 | (phenylmethyl) N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxidanyl-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate |
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(NC(CC(C)C)CO)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C26H43N3O5/c1-17(2)12-21(15-30)27-24(31)22(13-18(3)4)28-25(32)23(14-19(5)6)29-26(33)34-16-20-10-8-7-9-11-20/h7-11,17-19,21-23,30H,12-16H2,1-6H3,(H,27,31)(H,28,32)(H,29,33)/t21-,22-,23-/m0/s1 |
| InChIKey | InChI | 1.03 | WUJQMWDTZKIKQZ-VABKMULXSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](CO)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1 |
