PRD_000337
概要
| 名称: | BENZYLOXYCARBONYL-LEUCINE-VALINE-GLYCINE-METHYLENE |
| 組成式: | C22 H31 N5 O5 |
| 化学式量: | 445.512 |
| 分子種別: | peptide-like |
| ポリマー配列: | PHQ, LEU, VAL, 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-valinamide |
| OpenEye OEToolkits | 1.7.6 | (phenylmethyl) N-[(2S)-1-[[(2S)-1-[(3-diazo-2-oxidanylidene-propyl)amino]-3-methyl-1-oxidanylidene-butan-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)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C22H31N5O5/c1-14(2)10-18(26-22(31)32-13-16-8-6-5-7-9-16)20(29)27-19(15(3)4)21(30)24-11-17(28)12-25-23/h5-9,12,14-15,18-19H,10-11,13H2,1-4H3,(H,24,30)(H,26,31)(H,27,29) |
| InChIKey | InChI | 1.03 | KRMMQWXJLDORCJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)C=[N+]=[N-] |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C(C)C)C(=O)NCC(=O)C=[N+]=[N-] |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)C=[N+]=[N-])NC(=O)OCc1ccccc1 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(C(C)C)C(=O)NCC(=O)C=[N+]=[N-])NC(=O)OCc1ccccc1 |
