PRD_001053
概要
名称: | N-[(benzyloxy)carbonyl]glycyl-N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]glycinamide |
別名: | Z-Gly-Gly-Phe-Chloromethyl ketone (bound form) |
組成式: | C22 H26 Cl N3 O5 |
電荷: | 0 |
化学式量: | 447.912 |
分子種別: | NON-POLYMER |
ポリマー配列: | PHQ, GLY, GLY, HPH, 0QE |
非ポリマー要素: | |
BIRDクラス: | Enzyme inhibitor |
PDB中の表現: | single molecule |
表記: | The chlorormethyl ketone inhibitor linked to the protein through two covalent bonds with the active site serine and histidine |
Families: | FAM_000202 |
プログラム | バージョン | 表記 |
ACDLabs | 12.01 | N-[(benzyloxy)carbonyl]glycyl-N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]glycinamide |
OpenEye OEToolkits | 1.7.6 | (phenylmethyl) N-[2-[[2-[[(2S,3R)-4-chloranyl-3-oxidanyl-1-phenyl-butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]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 | ClCC(O)C(NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)Cc2ccccc2 |
InChI | InChI | 1.03 | InChI=1S/C22H26ClN3O5/c23-12-19(27)18(11-16-7-3-1-4-8-16)26-21(29)14-24-20(28)13-25-22(30)31-15-17-9-5-2-6-10-17/h1-10,18-19,27H,11-15H2,(H,24,28)(H,25,30)(H,26,29)/t18-,19-/m0/s1 |
InChIKey | InChI | 1.03 | WLEADEPGUSFGIL-OALUTQOASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H](CCl)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2 |
SMILES | CACTVS | 3.385 | O[CH](CCl)[CH](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)C[C@@H]([C@H](CCl)O)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2 |
SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CC(C(CCl)O)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2 |