Y3D
概要
| 表記: | (1R,3S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-oxocyclopentane-1-carboxylic acid |
| 組成式: | C14 H17 N2 O8 P |
| 電荷: | 0 |
| 化学式量: | 372.267 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 | (1R,3S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-oxocyclopentane-1-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{R},3~{S})-3-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-4-oxidanylidene-cyclopentane-1-carboxylic 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 | [C@H](c1c(cnc(C)c1O)COP(=O)(O)O)=NC2CC(CC2=O)C(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C14H17N2O8P/c1-7-13(18)10(9(4-15-7)6-24-25(21,22)23)5-16-11-2-8(14(19)20)3-12(11)17/h4-5,8,11,18H,2-3,6H2,1H3,(H,19,20)(H2,21,22,23)/b16-5+/t8-,11+/m1/s1 |
| InChIKey | InChI | 1.03 | XLGFWCHBZWEILL-SNTOBFBISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=N[C@H]2C[C@H](CC2=O)C(O)=O)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=N[CH]2C[CH](CC2=O)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H]2C[C@H](CC2=O)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2CC(CC2=O)C(=O)O)O |
