8O7
概要
| 表記: | N-(2-aminoethyl)-4'-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)-[1,1'-biphenyl]-4-sulfonami de |
| 別名: | N-(2-aminoethyl)-4'-{[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]methyl}[1,1'-biphenyl]-4-sulfon amide |
| 組成式: | C22 H24 N4 O3 S2 |
| 電荷: | 0 |
| 化学式量: | 456.581 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 | N-(2-aminoethyl)-4'-{[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]methyl}[1,1'-biphenyl]-4-sulfonamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-(2-azanylethyl)-4-[4-[(4-oxidanylidene-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]benzenesulfonamide |
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(N)CNS(=O)(c1ccc(cc1)c2ccc(cc2)CSC4=NC=3CCCC=3C(N4)=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C22H24N4O3S2/c23-12-13-24-31(28,29)18-10-8-17(9-11-18)16-6-4-15(5-7-16)14-30-22-25-20-3-1-2-19(20)21(27)26-22/h4-11,24H,1-3,12-14,23H2,(H,25,26,27) |
| InChIKey | InChI | 1.03 | YDCCHZDGDMSTQT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCN[S](=O)(=O)c1ccc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2 |
| SMILES | CACTVS | 3.385 | NCCN[S](=O)(=O)c1ccc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1CSC2=NC3=C(CCC3)C(=O)N2)c4ccc(cc4)S(=O)(=O)NCCN |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1CSC2=NC3=C(CCC3)C(=O)N2)c4ccc(cc4)S(=O)(=O)NCCN |
