I1T
概要
| 表記: | (1S,3R,4S)-3-formyl-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopentane-1-carboxylic acid |
| 組成式: | C15 H21 N2 O8 P |
| 電荷: | 0 |
| 化学式量: | 388.31 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 | (1S,3R,4S)-3-formyl-4-[({2-methyl-3-oxido-5-[(phosphonooxy)methyl]pyridin-1-ium-4-yl}methyl)azaniumyl]cyclopentane-1-carboxylate |
| OpenEye OEToolkits | 2.0.7 | (1~{S},3~{R},4~{S})-3-methanoyl-4-[[2-methyl-3-oxidanidyl-5-(phosphonooxymethyl)pyridin-1-ium-4-yl]methylazaniumyl]cyclopentane-1-carboxylate |
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)OCc1c[nH+]c(C)c([O-])c1C[NH2+]C1CC(CC1C=O)C([O-])=O |
| InChI | InChI | 1.03 | InChI=1S/C15H21N2O8P/c1-8-14(19)12(11(4-16-8)7-25-26(22,23)24)5-17-13-3-9(15(20)21)2-10(13)6-18/h4,6,9-10,13,17,19H,2-3,5,7H2,1H3,(H,20,21)(H2,22,23,24)/t9-,10-,13-/m0/s1 |
| InChIKey | InChI | 1.03 | QPJGRJWUQOEMOU-KWBADKCTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1[nH+]cc(CO[P](O)(O)=O)c(C[NH2+][C@H]2C[C@H](C[C@H]2C=O)C([O-])=O)c1[O-] |
| SMILES | CACTVS | 3.385 | Cc1[nH+]cc(CO[P](O)(O)=O)c(C[NH2+][CH]2C[CH](C[CH]2C=O)C([O-])=O)c1[O-] |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(c[nH+]1)COP(=O)(O)O)C[NH2+][C@H]2C[C@H](C[C@H]2C=O)C(=O)[O-])[O-] |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(c[nH+]1)COP(=O)(O)O)C[NH2+]C2CC(CC2C=O)C(=O)[O-])[O-] |
