Obsolete: MC1
概要
| 表記: | METHICILLIN ACYL-SERINE |
| 組成式: | C20 H25 N3 O9 S |
| 電荷: | -2 |
| 化学式量: | 483.492 Da |
| 分子種別: | L-PEPTIDE LINKING |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (2R,4S)-2-{(1R)-2-[(2S)-2-amino-2-carboxylatoethoxy]-1-[(2,6-dimethoxybenzoyl)amino]-2-oxoethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylate |
| OpenEye OEToolkits | 1.7.6 | (2R,4S)-2-[(1R)-2-[(2S)-2-azanyl-3-oxidanidyl-3-oxidanylidene-propoxy]-1-[(2,6-dimethoxyphenyl)carbonylamino]-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate |
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(NC(C(=O)OCC(C([O-])=O)N)C1SC(C(N1)C([O-])=O)(C)C)c2c(OC)cccc2OC |
| InChI | InChI | 1.03 | InChI=1S/C20H27N3O9S/c1-20(2)14(18(27)28)23-16(33-20)13(19(29)32-8-9(21)17(25)26)22-15(24)12-10(30-3)6-5-7-11(12)31-4/h5-7,9,13-14,16,23H,8,21H2,1-4H3,(H,22,24)(H,25,26)(H,27,28)/p-2/t9-,13-,14-,16+/m0/s1 |
| InChIKey | InChI | 1.03 | GFYFFUGNPVBDAK-ZHBCMPEGSA-L |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1cccc(OC)c1C(=O)N[C@@H]([C@@H]2N[C@@H](C([O-])=O)C(C)(C)S2)C(=O)OC[C@H](N)C([O-])=O |
| SMILES | CACTVS | 3.370 | COc1cccc(OC)c1C(=O)N[CH]([CH]2N[CH](C([O-])=O)C(C)(C)S2)C(=O)OC[CH](N)C([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1([C@@H](N[C@H](S1)[C@@H](C(=O)OC[C@@H](C(=O)[O-])N)NC(=O)c2c(cccc2OC)OC)C(=O)[O-])C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1(C(NC(S1)C(C(=O)OCC(C(=O)[O-])N)NC(=O)c2c(cccc2OC)OC)C(=O)[O-])C |
