PRD_000652
概要
| 名称: | N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-valyl-L-leucine |
| 組成式: | C20 H32 N3 O7 P |
| 電荷: | 0 |
| 化学式量: | 457.458 |
| 分子種別: | NON-POLYMER |
| ポリマー配列: | PHQ, PGL, VAL, 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-valyl-L-leucine |
| OpenEye OEToolkits | 1.7.0 | (2S)-2-[[(2S)-2-[[hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]-3-methyl-butanoyl]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)C(C)C)CC(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)[C@@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(C)C)C(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(C)C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)N[P@](=O)(CNC(=O)OCc1ccccc1)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)CC(C(=O)O)NC(=O)C(C(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O |
| InChI | InChI | 1.03 | InChI=1S/C20H32N3O7P/c1-13(2)10-16(19(25)26)22-18(24)17(14(3)4)23-31(28,29)12-21-20(27)30-11-15-8-6-5-7-9-15/h5-9,13-14,16-17H,10-12H2,1-4H3,(H,21,27)(H,22,24)(H,25,26)(H2,23,28,29)/t16-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | NFEZDCCCWWWKAJ-IRXDYDNUSA-N |
