3LM
概要
| 表記: | (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-(methylsulfanyl)but-2-enoic acid |
| 組成式: | C13 H19 N2 O7 P S |
| 電荷: | 0 |
| 化学式量: | 378.338 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-(methylsulfanyl)but-2-enoic acid |
| OpenEye OEToolkits | 1.7.0 | (E)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-4-methylsulfanyl-but-2-enoic 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=P(O)(O)OCc1cnc(c(O)c1CNC(=C/CSC)/C(=O)O)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CSC\C=C(NCc1c(O)c(C)ncc1CO[P](O)(O)=O)/C(O)=O |
| SMILES | CACTVS | 3.370 | CSCC=C(NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CN/C(=C/CSC)/C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC(=CCSC)C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H19N2O7PS/c1-8-12(16)10(6-15-11(13(17)18)3-4-24-2)9(5-14-8)7-22-23(19,20)21/h3,5,15-16H,4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/b11-3+ |
| InChIKey | InChI | 1.03 | LPFNPHQQDYAHKU-QDEBKDIKSA-N |
