PRD_001200
概要
名称: | N-[(benzyloxy)carbonyl]-L-leucyl-N-{(1R,2S)-1-hydroxy-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-2-yl}-L-leucinamide |
別名: | PHQ-LEU-LEU-LEU-EPOXYKETONE, unbound form |
組成式: | C29 H47 N3 O6 |
電荷: | 0 |
化学式量: | 533.7 |
分子種別: | peptide-like |
ポリマー配列: | PHQ, LEU, LEU, 2LS |
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-{(1R,2S)-1-hydroxy-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-2-yl}-L-leucinamide |
OpenEye OEToolkits | 1.7.6 | (phenylmethyl) N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(1R,2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-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(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(C(O)C2(OC2)C)CC(C)C)CC(C)C)CC(C)C |
InChI | InChI | 1.03 | InChI=1S/C29H47N3O6/c1-18(2)13-22(25(33)29(7)17-38-29)30-26(34)23(14-19(3)4)31-27(35)24(15-20(5)6)32-28(36)37-16-21-11-9-8-10-12-21/h8-12,18-20,22-25,33H,13-17H2,1-7H3,(H,30,34)(H,31,35)(H,32,36)/t22-,23-,24-,25+,29+/m0/s1 |
InChIKey | InChI | 1.03 | HBAZSHAOSQCUFB-ABJYOQOBSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | 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@@]2(C)CO2 |
SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)[CH](O)[C]2(C)CO2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@@H]([C@H]([C@]1(CO1)C)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(C1(CO1)C)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2 |