PMG
概要
| 表記: | N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-2-METHYL-L-GLUTAMIC ACID |
| 別名: | N-PYRIDOXYL-2-METHYL-L-GLUTAMIC ACID-5'-MONOPHOSPHATE |
| 組成式: | C14 H21 N2 O9 P |
| 電荷: | 0 |
| 化学式量: | 392.298 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-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-2-methyl-L-glutamic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-2-methyl-pentanedioic 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(NCc1c(cnc(c1O)C)COP(=O)(O)O)(C)CCC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(CN[C@@](C)(CCC(O)=O)C(O)=O)c1O |
| SMILES | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(CN[C](C)(CCC(O)=O)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@](C)(CCC(=O)O)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)(CCC(=O)O)C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H21N2O9P/c1-8-12(19)10(9(5-15-8)7-25-26(22,23)24)6-16-14(2,13(20)21)4-3-11(17)18/h5,16,19H,3-4,6-7H2,1-2H3,(H,17,18)(H,20,21)(H2,22,23,24)/t14-/m0/s1 |
| InChIKey | InChI | 1.03 | CNIVMJHNGQZEAY-AWEZNQCLSA-N |
