TPI
概要
| 表記: | 4-CARBAMOYL-4-{[6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALENE-2-CARBONYL]-AMINO}-BUTYRIC ACID |
| 組成式: | C17 H17 F2 N2 O7 P |
| 電荷: | 0 |
| 化学式量: | 430.297 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 | N~2~-({6-[difluoro(phosphono)methyl]naphthalen-2-yl}carbonyl)-L-alpha-glutamine |
| OpenEye OEToolkits | 1.5.0 | (4S)-5-amino-4-[[6-(difluoro-phosphono-methyl)naphthalen-2-yl]carbonylamino]-5-oxo-pentanoic 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(N)C(NC(=O)c1ccc2c(c1)ccc(c2)C(F)(F)P(=O)(O)O)CCC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=O)[C@H](CCC(O)=O)NC(=O)c1ccc2cc(ccc2c1)C(F)(F)[P](O)(O)=O |
| SMILES | CACTVS | 3.341 | NC(=O)[CH](CCC(O)=O)NC(=O)c1ccc2cc(ccc2c1)C(F)(F)[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(cc2c1cc(cc2)C(F)(F)P(=O)(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(cc2c1cc(cc2)C(F)(F)P(=O)(O)O)C(=O)NC(CCC(=O)O)C(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C17H17F2N2O7P/c18-17(19,29(26,27)28)12-4-3-9-7-11(2-1-10(9)8-12)16(25)21-13(15(20)24)5-6-14(22)23/h1-4,7-8,13H,5-6H2,(H2,20,24)(H,21,25)(H,22,23)(H2,26,27,28)/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | OWWCIKSGGKYNHT-ZDUSSCGKSA-N |
