FEJ
概要
| 表記: | (2S,3S)-3-hydroxy-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-methylpentanoic acid (non-preferred name) |
| 別名: | (2S,3S)-isopropylserine |
| 組成式: | C14 H21 N2 O8 P |
| 電荷: | 0 |
| 化学式量: | 376.299 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 | (2S,3S)-3-hydroxy-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-methylpentanoic acid (non-preferred name) |
| OpenEye OEToolkits | 2.0.6 | (2~{S},3~{S})-4-methyl-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-oxidanyl-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 | 12.01 | OP(O)(=O)OCc1cnc(c(c1[C@H]=NC(C(C(C)C)O)C(O)=O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C14H21N2O8P/c1-7(2)12(17)11(14(19)20)16-5-10-9(6-24-25(21,22)23)4-15-8(3)13(10)18/h4-5,7,11-12,17-18H,6H2,1-3H3,(H,19,20)(H2,21,22,23)/b16-5+/t11-,12-/m0/s1 |
| InChIKey | InChI | 1.03 | VDGFQULJGQPRGZ-BGTSGQOBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](O)[C@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)[CH](O)[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H]([C@H](C(C)C)O)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C(C(C)C)O)C(=O)O)O |
