TEB
概要
| 表記: | (4R,5S)-3-(1-(4,5-dihydrothiazol-2-yl)azetidin-3-ylthio)-5-((2S,3R)-3-hydroxy-1-oxobutan-2-yl)-4-methyl-4,5- dihydro-1H-pyrrole-2-carboxylic acid |
| 別名: | Tebipenem (open form) |
| 組成式: | C16 H23 N3 O4 S2 |
| 電荷: | 0 |
| 化学式量: | 385.502 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 | (4R,5S)-3-{[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (2S,3R)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-3-methyl-2-[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2,3-dihydro-1H-pyrrole-5-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 | 12.01 | O=C(O)C=3NC(C(C=O)C(O)C)C(C=3SC2CN(C1=NCCS1)C2)C |
| InChI | InChI | 1.03 | InChI=1S/C16H23N3O4S2/c1-8-12(11(7-20)9(2)21)18-13(15(22)23)14(8)25-10-5-19(6-10)16-17-3-4-24-16/h7-12,18,21H,3-6H2,1-2H3,(H,22,23)/t8-,9-,11-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | PGCJBZBFZXWIGF-CNVPUSNMSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(SC2CN(C2)C3=NCCS3)[C@@H]1C)C(O)=O |
| SMILES | CACTVS | 3.370 | C[CH](O)[CH](C=O)[CH]1NC(=C(SC2CN(C2)C3=NCCS3)[CH]1C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H]1[C@@H](NC(=C1SC2CN(C2)C3=NCCS3)C(=O)O)[C@H](C=O)[C@@H](C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(NC(=C1SC2CN(C2)C3=NCCS3)C(=O)O)C(C=O)C(C)O |
