E1S
概要
| 表記: | N~2~-{3-[4-(5-methylthiophen-2-yl)phenyl]propanoyl}-L-alpha-glutamine |
| 組成式: | C19 H22 N2 O4 S |
| 電荷: | 0 |
| 化学式量: | 374.454 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N~2~-{3-[4-(5-methylthiophen-2-yl)phenyl]propanoyl}-L-alpha-glutamine |
| OpenEye OEToolkits | 1.7.2 | (4S)-5-azanyl-4-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxidanylidene-pentanoic 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 | 12.01 | O=C(O)CCC(C(=O)N)NC(=O)CCc2ccc(c1sc(cc1)C)cc2 |
| InChI | InChI | 1.03 | InChI=1S/C19H22N2O4S/c1-12-2-9-16(26-12)14-6-3-13(4-7-14)5-10-17(22)21-15(19(20)25)8-11-18(23)24/h2-4,6-7,9,15H,5,8,10-11H2,1H3,(H2,20,25)(H,21,22)(H,23,24)/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | XNDAUZRSIAEAAR-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1sc(cc1)c2ccc(CCC(=O)N[C@@H](CCC(O)=O)C(N)=O)cc2 |
| SMILES | CACTVS | 3.370 | Cc1sc(cc1)c2ccc(CCC(=O)N[CH](CCC(O)=O)C(N)=O)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1ccc(s1)c2ccc(cc2)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.7.2 | Cc1ccc(s1)c2ccc(cc2)CCC(=O)NC(CCC(=O)O)C(=O)N |
