BMH
概要
| 表記: | 5H-PYRAZOLO(1,2-A)(1,2,4)TRIAZOL-4-IUM, 6-((2-CARBOXY-6-(1-HYDROXYETHYL)-4-METHYL-7-OXO-1-AZABICYCLO(3.2.0)HEPT-2-EN-3-YL)THIO)-6,7-DIHYDRO-, HYDROXIDE, INNER SALT, (4R-(4ALPHA,5BETA,6BETA(R*)))- |
| 別名: | BIAPENEM (HYDLYZED) |
| 組成式: | C15 H22 N4 O5 S |
| 電荷: | 0 |
| 化学式量: | 370.424 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 | (S)-[(4R,5S)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl)-4-methyl-4,5-dihydro-1H-pyrrol-2-yl](hydroxy)methanolate |
| OpenEye OEToolkits | 1.5.0 | [(4R,5S)-3-[[(6S)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-8-ium-6-yl]sulfanyl]-5-[(2S,3R)-1,3-dihydroxy-1-oxo-butan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrol-2-yl]-hydroxy-methanolate |
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(C(O)C)C3NC(=C(SC2C[n+]1cncn1C2)C3C)C([O-])O |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H](O)[C@H]([C@@H]1NC(=C(S[C@H]2Cn3cnc[n+]3C2)[C@@H]1C)[C@H](O)[O-])C(O)=O |
| SMILES | CACTVS | 3.341 | C[CH](O)[CH]([CH]1NC(=C(S[CH]2Cn3cnc[n+]3C2)[CH]1C)[CH](O)[O-])C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1[C@@H](NC(=C1S[C@H]2Cn3cnc[n+]3C2)C(O)[O-])[C@@H]([C@@H](C)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1C(NC(=C1SC2Cn3cnc[n+]3C2)C(O)[O-])C(C(C)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H22N4O5S/c1-7-11(10(8(2)20)14(21)22)17-12(15(23)24)13(7)25-9-3-18-5-16-6-19(18)4-9/h5-11,15,17,20,23H,3-4H2,1-2H3,(H,21,22)/t7-,8-,10-,11-,15-/m1/s1 |
| InChIKey | InChI | 1.03 | GJACIOMQYIQIKX-FGOODDOWSA-N |
