PRD_000653
概要
| 名称: | N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-phenylalanyl-L-leucine |
| 組成式: | C24 H32 N3 O7 P |
| 電荷: | 0 |
| 化学式量: | 505.501 |
| 分子種別: | NON-POLYMER |
| ポリマー配列: | PHQ, PGL, PHE, LEU |
| 非ポリマー要素: | |
| BIRDクラス: | Enzyme Inhibitor |
| PDB中の表現: | single molecule |
| Families: | FAM_001022 |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-phenylalanyl-L-leucine |
| OpenEye OEToolkits | 1.7.0 | (2S)-2-[[(2S)-2-[[hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoic 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(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)Cc2ccccc2)CC(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N[P](O)(=O)CNC(=O)OCc2ccccc2)C(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)N[P](O)(=O)CNC(=O)OCc2ccccc2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)N[P@](=O)(CNC(=O)OCc2ccccc2)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)CC(C(=O)O)NC(=O)C(Cc1ccccc1)NP(=O)(CNC(=O)OCc2ccccc2)O |
| InChI | InChI | 1.03 | InChI=1S/C24H32N3O7P/c1-17(2)13-21(23(29)30)26-22(28)20(14-18-9-5-3-6-10-18)27-35(32,33)16-25-24(31)34-15-19-11-7-4-8-12-19/h3-12,17,20-21H,13-16H2,1-2H3,(H,25,31)(H,26,28)(H,29,30)(H2,27,32,33)/t20-,21-/m0/s1 |
| InChIKey | InChI | 1.03 | XQFJAKNVSJXHDS-SFTDATJTSA-N |
