PY5
概要
| 表記: | 2-[O-PHOSPHONOPYRIDOXYL]-AMINO-PENTANOIC ACID |
| 別名: | VITAMIN B6 COMPLEXED WITH 2-AMINO-PENTANOIC ACID |
| 組成式: | C13 H21 N2 O7 P |
| 電荷: | 0 |
| 化学式量: | 348.289 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)-L-norvaline |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]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(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCC[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | CCC[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCC[C@@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCC(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H21N2O7P/c1-3-4-11(13(17)18)15-6-10-9(7-22-23(19,20)21)5-14-8(2)12(10)16/h5,11,15-16H,3-4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/t11-/m0/s1 |
| InChIKey | InChI | 1.03 | YYAMSLLSQINIQO-NSHDSACASA-N |
