PRD_000909
概要
名称: | N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-L-leucinamide |
別名: | MG262 |
組成式: | C25 H42 B N3 O6 |
電荷: | 0 |
化学式量: | 491.428 |
分子種別: | peptide-like |
ポリマー配列: | PHQ, LEU, LEU, BLE |
非ポリマー要素: | |
BIRDクラス: | Enzyme 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)-1-(dihydroxyboranyl)-3-methylbutyl]-L-leucinamide |
OpenEye OEToolkits | 1.7.6 | [(1R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]boronic acid |
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(B(O)O)CC(C)C)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C |
InChI | InChI | 1.03 | InChI=1S/C25H42BN3O6/c1-16(2)12-20(24(31)29-22(26(33)34)14-18(5)6)27-23(30)21(13-17(3)4)28-25(32)35-15-19-10-8-7-9-11-19/h7-11,16-18,20-22,33-34H,12-15H2,1-6H3,(H,27,30)(H,28,32)(H,29,31)/t20-,21-,22-/m0/s1 |
InChIKey | InChI | 1.03 | MWKOOGAFELWOCD-FKBYEOEOSA-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)B(O)O |
SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)B(O)O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | B([C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)(O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | B(C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)(O)O |