S7O
概要
| 表記: | 2-[methyl-[(9-oxidanylidene-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-3-yl)carbonyl]amino]ethanoic acid |
| 組成式: | C10 H11 N4 O4 |
| 電荷: | 1 |
| 化学式量: | 251.219 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-methyl-N-(3-oxo-2,3-dihydro-1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carbonyl)glycine |
| OpenEye OEToolkits | 2.0.7 | 2-[methyl-[(3-oxidanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-yl)carbonyl]amino]ethanoic 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)CN(C)C(=O)c1c[n+]2C(=O)NNc2cc1 |
| InChI | InChI | 1.06 | InChI=1S/C10H10N4O4/c1-13(5-8(15)16)9(17)6-2-3-7-11-12-10(18)14(7)4-6/h2-4H,5H2,1H3,(H2,12,15,16,18)/p+1 |
| InChIKey | InChI | 1.06 | FPESGUDHYYBDOL-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(CC(O)=O)C(=O)c1ccc2NNC(=O)[n+]2c1 |
| SMILES | CACTVS | 3.385 | CN(CC(O)=O)C(=O)c1ccc2NNC(=O)[n+]2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(CC(=O)O)C(=O)c1ccc2[n+](c1)C(=O)NN2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(CC(=O)O)C(=O)c1ccc2[n+](c1)C(=O)NN2 |
