FNS
概要
| 表記: | N-SULFO-FLAVIN MONONUCLEOTIDE |
| 組成式: | C17 H21 N4 O12 P S |
| 電荷: | 0 |
| 化学式量: | 536.407 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 | 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-5-sulfonato-3,4-dihydrobenzo[g]pteridin-5-ium-10(2H)-yl)-5-O-phosphono-D-ribitol |
| OpenEye OEToolkits | 1.7.6 | 7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2S,3S,4R)-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]benzo[g]pteridin-5-ium-5-sulfonate |
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 | N=2C(=O)NC(=O)C3=[N+](S([O-])(=O)=O)c1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H21N4O12PS/c1-7-3-9-10(4-8(7)2)21(35(30,31)32)13-15(18-17(26)19-16(13)25)20(9)5-11(22)14(24)12(23)6-33-34(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H3-,19,25,26,27,28,29,30,31,32)/t11-,12+,14-/m0/s1 |
| InChIKey | InChI | 1.03 | ZLPUGFBBLGQWBS-SCRDCRAPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)C3=[N+](c2cc1C)[S]([O-])(=O)=O |
| SMILES | CACTVS | 3.385 | Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)C3=[N+](c2cc1C)[S]([O-])(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc2c(cc1C)[N+](=C3C(=O)NC(=O)N=C3N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)S(=O)(=O)[O-] |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc2c(cc1C)[N+](=C3C(=O)NC(=O)N=C3N2CC(C(C(COP(=O)(O)O)O)O)O)S(=O)(=O)[O-] |
