PRD_001178
概要
| 名称: | P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl-1-oxo-1-(propylamino)pentan-2-yl)phosphonamidic acid |
| 別名: | N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-propyl-L-leucinamide |
| 組成式: | C18 H30 N3 O5 P |
| 電荷: | 0 |
| 化学式量: | 399.422 |
| 分子種別: | PEPTIDE-LIKE |
| ポリマー配列: | PHQ, PGL, LEU, 3CN |
| 非ポリマー要素: | |
| BIRDクラス: | Inhibitor |
| PDB中の表現: | single molecule |
| 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-propyl-L-leucinamide |
| OpenEye OEToolkits | 1.7.6 | N-[(2S)-4-methyl-1-oxidanylidene-1-(propylamino)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(NCCC)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C18H30N3O5P/c1-4-10-19-17(22)16(11-14(2)3)21-27(24,25)13-20-18(23)26-12-15-8-6-5-7-9-15/h5-9,14,16H,4,10-13H2,1-3H3,(H,19,22)(H,20,23)(H2,21,24,25)/t16-/m0/s1 |
| InChIKey | InChI | 1.03 | GSTDCDKICCYPKA-INIZCTEOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCNC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1 |
| SMILES | CACTVS | 3.385 | CCCNC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCNC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCNC(=O)C(CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O |
