PRD_000236
概要
| 名称: | N-acetyl-L-alanyl-N-{(1S)-3,3-difluoro-1-(1-methylethyl)-2,4-dioxo-4-[(2-phenylethyl)amino]butyl}-L-prolinamide |
| 組成式: | C25 H37 F2 N4 O5 |
| 化学式量: | 511.582 |
| 分子種別: | peptide-like |
| ポリマー配列: | ACE, ALA, PRO, VAI, FPA, PEA |
| 非ポリマー要素: | |
| BIRDクラス: | Inhibitor |
| PDB中の表現: | polymer |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-acetyl-L-alanyl-N-{(3S,4R)-5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-[(2-phenylethyl)ammonio]hexan-3-yl}-L-prolinamide |
| OpenEye OEToolkits | 1.7.6 | [(4S)-4-[[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidin-2-yl]carbonylamino]-2,2-bis(fluoranyl)-5-methyl-3-oxidanyl-hexanoyl]-(2-phenylethyl)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 | 12.01 | O=C(NC(C(C)C)C(O)C(F)(F)C(=O)[NH2+]CCc1ccccc1)C2N(C(=O)C(NC(=O)C)C)CCC2 |
| InChI | InChI | 1.03 | InChI=1S/C25H36F2N4O5/c1-15(2)20(21(33)25(26,27)24(36)28-13-12-18-9-6-5-7-10-18)30-22(34)19-11-8-14-31(19)23(35)16(3)29-17(4)32/h5-7,9-10,15-16,19-21,33H,8,11-14H2,1-4H3,(H,28,36)(H,29,32)(H,30,34)/p+1/t16-,19+,20-,21+/m0/s1 |
| InChIKey | InChI | 1.03 | BPMZCRLIQGUKDU-NASSWSRMSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(C)=O)[C@H](O)C(F)(F)C(=O)[NH2+]CCc2ccccc2 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](NC(=O)[CH]1CCCN1C(=O)[CH](C)NC(C)=O)[CH](O)C(F)(F)C(=O)[NH2+]CCc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(C(C(=O)[NH2+]CCc2ccccc2)(F)F)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(C(C(C(=O)[NH2+]CCc1ccccc1)(F)F)O)NC(=O)C2CCCN2C(=O)C(C)NC(=O)C |
