D38
概要
| 表記: | N~2~-[(2S)-2-{[1-(4-carboxybenzyl)-1H-1,2,3-triazol-4-yl]methyl}-3-methylbutanoyl]-L-lysine |
| 組成式: | C22 H31 N5 O5 |
| 電荷: | 0 |
| 化学式量: | 445.512 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 11.02 | N~2~-[(2S)-2-{[1-(4-carboxybenzyl)-1H-1,2,3-triazol-4-yl]methyl}-3-methylbutanoyl]-L-lysine |
| OpenEye OEToolkits | 1.6.1 | 4-[[4-[(2S)-2-[[(2S)-6-azanyl-1-hydroxy-1-oxo-hexan-2-yl]carbamoyl]-3-methyl-butyl]-1,2,3-triazol-1-yl]methyl]benzoic acid |
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 | 11.02 | O=C(O)C(NC(=O)C(C(C)C)Cc1nnn(c1)Cc2ccc(C(=O)O)cc2)CCCCN |
| SMILES_CANONICAL | CACTVS | 3.352 | CC(C)[C@H](Cc1cn(Cc2ccc(cc2)C(O)=O)nn1)C(=O)N[C@@H](CCCCN)C(O)=O |
| SMILES | CACTVS | 3.352 | CC(C)[CH](Cc1cn(Cc2ccc(cc2)C(O)=O)nn1)C(=O)N[CH](CCCCN)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)[C@H](Cc1cn(nn1)Cc2ccc(cc2)C(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)C(Cc1cn(nn1)Cc2ccc(cc2)C(=O)O)C(=O)NC(CCCCN)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C22H31N5O5/c1-14(2)18(20(28)24-19(22(31)32)5-3-4-10-23)11-17-13-27(26-25-17)12-15-6-8-16(9-7-15)21(29)30/h6-9,13-14,18-19H,3-5,10-12,23H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t18-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | ZFYKXBBWZOQIRM-OALUTQOASA-N |
