BTF
概要
| 表記: | iron(II) tetracyano-5-(2-Oxo-hexahydro-thieno[3,4-d]imidazol-6-yl)-pentanoic acid (4'-methyl-[2,2']bipyridinyl-4-ylmethyl)-amide |
| 組成式: | C26 H27 Fe N9 O2 S |
| 電荷: | 0 |
| 化学式量: | 585.462 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.7 | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[(8,8,8,8-tetracyano-12-methyl-7$l^{4},9$l^{4}-diaza-8$l^{6}-ferratricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-yl)methyl]pentanamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.06 | InChI=1S/C22H27N5O2S.4CN.Fe/c1-14-6-8-23-16(10-14)17-11-15(7-9-24-17)12-25-20(28)5-3-2-4-19-21-18(13-30-19)26-22(29)27-21;4*1-2;/h6-11,18-19,21H,2-5,12-13H2,1H3,(H,25,28)(H2,26,27,29);;;;;/t18-,19-,21-;;;;;/m0...../s1 |
| InChIKey | InChI | 1.06 | ITCQNDJKWHDZGL-HIIDOUEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccnc(c1)c2cc(CNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)ccn2.N#C[Fe](C#N)(C#N)C#N |
| SMILES | CACTVS | 3.385 | Cc1ccnc(c1)c2cc(CNC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)ccn2.N#C[Fe](C#N)(C#N)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=CC=[N]2C(=C1)C3=CC(=CC=[N]3[Fe]2(C#N)(C#N)(C#N)C#N)CNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=CC=[N]2C(=C1)C3=CC(=CC=[N]3[Fe]2(C#N)(C#N)(C#N)C#N)CNC(=O)CCCCC4C5C(CS4)NC(=O)N5 |
