PRD_000980
概要
| 名称: | N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-methyl-L-leucinamide |
| 組成式: | C16 H26 N3 O5 P |
| 電荷: | 0 |
| 化学式量: | 371.369 |
| 分子種別: | peptide-like |
| ポリマー配列: | PHQ, PGL, LNM |
| 非ポリマー要素: | |
| BIRDクラス: | 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~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-methyl-L-leucinamide |
| OpenEye OEToolkits | 1.7.2 | N-[(2S)-4-methyl-1-(methylamino)-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic 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)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C16H26N3O5P/c1-12(2)9-14(15(20)17-3)19-25(22,23)11-18-16(21)24-10-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,17,20)(H,18,21)(H2,19,22,23)/t14-/m0/s1 |
| InChIKey | InChI | 1.03 | VZBGTFZRCJNJEQ-AWEZNQCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CNC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1 |
| SMILES | CACTVS | 3.370 | CNC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC(C)C[C@@H](C(=O)NC)NP(=O)(CNC(=O)OCc1ccccc1)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC(C)CC(C(=O)NC)NP(=O)(CNC(=O)OCc1ccccc1)O |
