PKF
概要
| 表記: | CARBOBENZOXY-PRO-LYS-PHE-Y(PO2)-ALA-PRO-OME |
| 組成式: | C36 H52 N6 O9 P |
| 電荷: | 1 |
| 化学式量: | 743.807 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | methyl N-[(R)-[(1R)-1-({1-[(benzyloxy)carbonyl]-L-prolyl-6-ammonio-L-norleucyl}amino)-2-phenylethyl](hydroxy)phosphoryl]-L-alanyl-L-prolinate |
| OpenEye OEToolkits | 1.5.0 | [(5S)-6-[[(1R)-1-[hydroxy-[[(2S)-1-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-1-oxo-propan-2-yl]amino]phosphoryl]-2-phenyl-ethyl]amino]-6-oxo-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]carbonylamino]hexyl]azanium |
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 | 10.04 | O=C(NC(C(=O)NC(Cc1ccccc1)P(=O)(O)NC(C(=O)N2C(C(=O)OC)CCC2)C)CCCC[NH3+])C4N(C(=O)OCc3ccccc3)CCC4 |
| SMILES_CANONICAL | CACTVS | 3.341 | COC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N[P@@](O)(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]3CCCN3C(=O)OCc4ccccc4 |
| SMILES | CACTVS | 3.341 | COC(=O)[CH]1CCCN1C(=O)[CH](C)N[P](O)(=O)[CH](Cc2ccccc2)NC(=O)[CH](CCCC[NH3+])NC(=O)[CH]3CCCN3C(=O)OCc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H](C(=O)N1CCC[C@H]1C(=O)OC)N[P@@](=O)([C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]3CCCN3C(=O)OCc4ccccc4)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C(=O)N1CCCC1C(=O)OC)NP(=O)(C(Cc2ccccc2)NC(=O)C(CCCC[NH3+])NC(=O)C3CCCN3C(=O)OCc4ccccc4)O |
| InChI | InChI | 1.03 | InChI=1S/C36H51N6O9P/c1-25(34(45)41-21-12-19-30(41)35(46)50-2)40-52(48,49)31(23-26-13-5-3-6-14-26)39-32(43)28(17-9-10-20-37)38-33(44)29-18-11-22-42(29)36(47)51-24-27-15-7-4-8-16-27/h3-8,13-16,25,28-31H,9-12,17-24,37H2,1-2H3,(H,38,44)(H,39,43)(H2,40,48,49)/p+1/t25-,28-,29-,30-,31+/m0/s1 |
| InChIKey | InChI | 1.03 | JVJRALIDWYDPLY-HEPRJOMSSA-O |
