PRD_000309
概要
| 名称: | L-leucyl-N-(2-oxopropyl)-L-phenylalaninamide |
| 組成式: | C26 H31 N5 O5 |
| 化学式量: | 493.555 |
| 分子種別: | peptide-like |
| ポリマー配列: | PHQ, LEU, PHE, GLY, 0HQ |
| 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-[(benzyloxy)carbonyl]-L-leucyl-N-(3-diazo-2-oxopropyl)-L-phenylalaninamide |
| OpenEye OEToolkits | 1.7.6 | (phenylmethyl) N-[(2S)-1-[[(2S)-1-[(3-diazo-2-oxidanylidene-propyl)amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate |
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 | [N-]=[N+]=C/C(=O)CNC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)Cc2ccccc2 |
| InChI | InChI | 1.03 | InChI=1S/C26H31N5O5/c1-18(2)13-22(31-26(35)36-17-20-11-7-4-8-12-20)25(34)30-23(14-19-9-5-3-6-10-19)24(33)28-15-21(32)16-29-27/h3-12,16,18,22-23H,13-15,17H2,1-2H3,(H,28,33)(H,30,34)(H,31,35)/t22-,23-/m1/s1 |
| InChIKey | InChI | 1.03 | IUGUNYFKCMJXBV-DHIUTWEWSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)C=[N+]=[N-] |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(=O)NCC(=O)C=[N+]=[N-] |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)C=[N+]=[N-])NC(=O)OCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)C=[N+]=[N-])NC(=O)OCc2ccccc2 |
