281
概要
| 表記: | (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(S)-{(1R)-1-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-METHYLPROPYL}(HYDROXY)PHOSPHORYL]PROPANOIC ACID |
| 組成式: | C20 H25 N4 O6 P S2 |
| 電荷: | 0 |
| 化学式量: | 512.539 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 | (2S)-2-[3-(aminomethyl)phenyl]-3-[(S)-{(1R)-1-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-methylpropyl}(hydroxy)phosphoryl]propanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[3-(aminomethyl)phenyl]-3-[[(1R)-1-(2,1,3-benzothiadiazol-7-ylsulfonylamino)-2-methyl-propyl]-hydroxy-phosphoryl]propanoic 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(c1cccc(c1)CN)CP(=O)(O)C(NS(=O)(=O)c2cccc3nsnc23)C(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@H](N[S](=O)(=O)c1cccc2nsnc12)[P@](O)(=O)C[C@H](C(O)=O)c3cccc(CN)c3 |
| SMILES | CACTVS | 3.341 | CC(C)[CH](N[S](=O)(=O)c1cccc2nsnc12)[P](O)(=O)C[CH](C(O)=O)c3cccc(CN)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)[C@H](NS(=O)(=O)c1cccc2c1nsn2)[P@](=O)(C[C@@H](c3cccc(c3)CN)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C(NS(=O)(=O)c1cccc2c1nsn2)P(=O)(CC(c3cccc(c3)CN)C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H25N4O6PS2/c1-12(2)19(24-33(29,30)17-8-4-7-16-18(17)23-32-22-16)31(27,28)11-15(20(25)26)14-6-3-5-13(9-14)10-21/h3-9,12,15,19,24H,10-11,21H2,1-2H3,(H,25,26)(H,27,28)/t15-,19+/m0/s1 |
| InChIKey | InChI | 1.03 | JQWWNMPDAALMKI-HNAYVOBHSA-N |
