611
概要
| 表記: | N-[(E)-3-[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-4-ylsulfanyl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide |
| 組成式: | C19 H19 N3 O8 S |
| 電荷: | 0 |
| 化学式量: | 449.434 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 | pyridin-4-yl (5E)-5,6,7-trideoxy-7-[(2,3-dihydroxy-5-nitrobenzoyl)amino]-1-thio-beta-D-ribo-hept-5-enofuranoside |
| OpenEye OEToolkits | 1.7.0 | N-[(E)-3-[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-4-ylsulfanyl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide |
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-][N+](=O)c1cc(c(O)c(O)c1)C(=O)NC/C=C/C3OC(Sc2ccncc2)C(O)C3O |
| SMILES_CANONICAL | CACTVS | 3.370 | O[C@@H]1[C@H](O)[C@H](O[C@H]1Sc2ccncc2)\C=C\CNC(=O)c3cc(cc(O)c3O)[N+]([O-])=O |
| SMILES | CACTVS | 3.370 | O[CH]1[CH](O)[CH](O[CH]1Sc2ccncc2)C=CCNC(=O)c3cc(cc(O)c3O)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cnccc1S[C@H]2[C@@H]([C@@H]([C@H](O2)/C=C/CNC(=O)c3cc(cc(c3O)O)[N+](=O)[O-])O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cnccc1SC2C(C(C(O2)C=CCNC(=O)c3cc(cc(c3O)O)[N+](=O)[O-])O)O |
| InChI | InChI | 1.03 | InChI=1S/C19H19N3O8S/c23-13-9-10(22(28)29)8-12(15(13)24)18(27)21-5-1-2-14-16(25)17(26)19(30-14)31-11-3-6-20-7-4-11/h1-4,6-9,14,16-17,19,23-26H,5H2,(H,21,27)/b2-1+/t14-,16-,17-,19+/m1/s1 |
| InChIKey | InChI | 1.03 | XRZIENNFYKGKSZ-GXSCOFJOSA-N |
