0PR
概要
| 表記: | N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-tyrosine |
| 別名: | PHOSPHO-5'-PYRIDOXYL TYROSINE |
| 組成式: | C17 H21 N2 O8 P |
| 電荷: | 0 |
| 化学式量: | 412.331 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 | N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-tyrosine |
| OpenEye OEToolkits | 1.7.0 | (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-(4-hydroxyphenyl)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 | 12.01 | O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)Cc2ccc(O)cc2 |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](Cc2ccc(O)cc2)C(O)=O)c1O |
| SMILES | CACTVS | 3.370 | Cc1ncc(CO[P](O)(O)=O)c(CN[CH](Cc2ccc(O)cc2)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](Cc2ccc(cc2)O)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC(Cc2ccc(cc2)O)C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H21N2O8P/c1-10-16(21)14(12(7-18-10)9-27-28(24,25)26)8-19-15(17(22)23)6-11-2-4-13(20)5-3-11/h2-5,7,15,19-21H,6,8-9H2,1H3,(H,22,23)(H2,24,25,26)/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | AGEIFYRIXWJCET-HNNXBMFYSA-N |
