PRD_000985
概要
| 名称: | N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-ethyl-L-leucinamide |
| 組成式: | C17 H28 N3 O5 P |
| 電荷: | 0 |
| 化学式量: | 385.395 |
| 分子種別: | peptide-like |
| ポリマー配列: | PHQ, PGL, LNE |
| 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~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-ethyl-L-leucinamide |
| OpenEye OEToolkits | 1.7.2 | N-[(2S)-1-(ethylamino)-4-methyl-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(NCC)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C17H28N3O5P/c1-4-18-16(21)15(10-13(2)3)20-26(23,24)12-19-17(22)25-11-14-8-6-5-7-9-14/h5-9,13,15H,4,10-12H2,1-3H3,(H,18,21)(H,19,22)(H2,20,23,24)/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | AYDYEZVQGYFZKJ-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCNC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1 |
| SMILES | CACTVS | 3.370 | CCNC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CCNC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CCNC(=O)C(CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O |
