PRD_001205
概要
| 名称: | N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S,3S)-2-hydroxy-5-methyl-1-oxo-1-(phenylamino)hexan-3-yl]-L-leucinamide |
| 別名: | PHQ-Leu-Leu-Leu-ketoamide, bound form |
| 組成式: | C33 H48 N4 O6 |
| 電荷: | 0 |
| 化学式量: | 596.757 |
| 分子種別: | peptide-like |
| ポリマー配列: | PHQ, LEU, LEU, L3O, ANL |
| 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,3S)-2-hydroxy-5-methyl-1-oxo-1-(phenylamino)hexan-3-yl]-L-leucinamide |
| OpenEye OEToolkits | 1.7.6 | (phenylmethyl) N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S,3S)-5-methyl-2-oxidanyl-1-oxidanylidene-1-phenylazanyl-hexan-3-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(Nc1ccccc1)C(O)C(NC(=O)C(NC(=O)C(NC(=O)OCc2ccccc2)CC(C)C)CC(C)C)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C33H48N4O6/c1-21(2)17-26(29(38)32(41)34-25-15-11-8-12-16-25)35-30(39)27(18-22(3)4)36-31(40)28(19-23(5)6)37-33(42)43-20-24-13-9-7-10-14-24/h7-16,21-23,26-29,38H,17-20H2,1-6H3,(H,34,41)(H,35,39)(H,36,40)(H,37,42)/t26-,27-,28-,29-/m0/s1 |
| InChIKey | InChI | 1.03 | XUZGBFOVPMXSJC-DZUOILHNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@H](O)C(=O)Nc2ccccc2 |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)[CH](O)C(=O)Nc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@@H]([C@@H](C(=O)Nc1ccccc1)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(C(=O)Nc1ccccc1)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2 |
