FDT
概要
| 表記: | (7R)-6-FORMYL-7-(1-METHYL-1H-1,2,3-TRIAZOL-4-YL)-4,7-DIHYDRO-1,4-THIAZEPINE-3-CARBOXYLIC ACID |
| 別名: | 7-(1-METHYL-1,2,3-TRIAZOL-4-YL)-6-FORMYL-2,7-DIHYDRO-[1,4]THIAZEPINE-3-CARBOXYLIC ACID BRL42715; C6-(N1-METHYL-1,2,3-TRIAZOLYLMETHYLENE)PENEM |
| 組成式: | C10 H10 N4 O3 S |
| 電荷: | 0 |
| 化学式量: | 266.276 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | (7S)-6-formyl-7-(1-methyl-1H-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (7S)-6-methanoyl-7-(1-methyl-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic 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 | 10.04 | O=C(O)C=1NC=C(C=O)C(SC=1)c2nnn(c2)C |
| SMILES_CANONICAL | CACTVS | 3.341 | Cn1cc(nn1)[C@H]2SC=C(NC=C2C=O)C(O)=O |
| SMILES | CACTVS | 3.341 | Cn1cc(nn1)[CH]2SC=C(NC=C2C=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cn1cc(nn1)[C@@H]2C(=CNC(=CS2)C(=O)O)C=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cn1cc(nn1)C2C(=CNC(=CS2)C(=O)O)C=O |
| InChI | InChI | 1.03 | InChI=1S/C10H10N4O3S/c1-14-3-7(12-13-14)9-6(4-15)2-11-8(5-18-9)10(16)17/h2-5,9,11H,1H3,(H,16,17)/t9-/m0/s1 |
| InChIKey | InChI | 1.03 | BCPHJDLBOJMWOD-VIFPVBQESA-N |
