PRD_000367
概要
| 名称: | 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phenyl]-L-phenylalaninamide |
| 組成式: | C26 H34 F3 N4 O3 |
| 電荷: | 1 |
| 化学式量: | 507.568 |
| 分子種別: | peptide-like |
| ポリマー配列: | TFA, LYS, PHE, ISO |
| 非ポリマー要素: | |
| BIRDクラス: | Inhibitor |
| PDB中の表現: | single molecule |
| Families: | FAM_000239 |
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phenyl]-L-phenylalaninamide |
| OpenEye OEToolkits | 1.5.0 | [(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-[(4-propan-2-ylphenyl)amino]propan-2-yl]amino]-5-(2,2,2-trifluoroethanoylamino)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(Nc1ccc(cc1)C(C)C)C(NC(=O)C(NC(=O)C(F)(F)F)CCCC[NH3+])Cc2ccccc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)cc1 |
| SMILES | CACTVS | 3.341 | CC(C)c1ccc(NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](CCCC[NH3+])NC(=O)C(F)(F)F)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)c1ccc(cc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)c1ccc(cc1)NC(=O)C(Cc2ccccc2)NC(=O)C(CCCC[NH3+])NC(=O)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C26H33F3N4O3/c1-17(2)19-11-13-20(14-12-19)31-24(35)22(16-18-8-4-3-5-9-18)32-23(34)21(10-6-7-15-30)33-25(36)26(27,28)29/h3-5,8-9,11-14,17,21-22H,6-7,10,15-16,30H2,1-2H3,(H,31,35)(H,32,34)(H,33,36)/p+1/t21-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | SKWCLCMPIGFAOR-VXKWHMMOSA-O |
