Crystal Structure of a Benzimidazole Hepatitis C Virus Inhibitor Free and in Complex with the Viral RNA Target
Crystal Structure of a Benzimidazole Hepatitis C Virus Inhibitor Free and in Complex with the Viral RNA Target
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DOI：
10.1007/s10870-013-0410-5
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发表时间：
2013-05-01
影响因子：
0.8
通讯作者：
Hermann, Thomas
中科院分区：
文献类型：
--
作者：
Dibrov, Sergey M.;Parker, Matthew A.;Hermann, Thomas
描述了丙型肝炎病毒内部核糖体进入位点抑制剂8-（（二甲氨基）甲基）-1-（3-（二甲氨基）丙基）-1,7,8,9-四氢铬氨基[5,6-d]咪唑-2胺(1)的晶体结构，并将其与病毒RNA靶标复合物的结构进行了比较。化合物1在戊烷蒸气扩散到二氯乙烷溶液中结晶。单斜晶系为P2(1)/c空间群，晶胞参数为a = 15.7950(5), b = 14.0128(4), c = 8.8147(3), β = 94.357(2) a度，晶胞体积为1945.34(11)a（-3）。小分子晶格中的包装相互作用对应于化合物与病毒RNA靶标的关键相互作用。标题化合物的晶体结构被描述为自由的，并与它的病毒目标复杂。
The crystal structure of 8-((dimethylamino)methyl)-1-(3-(dimethylamino)propyl)-1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine (1), an inhibitor of the hepatitis C virus internal ribosome entry site, is described and compared to the structure of the compound in complex with the viral RNA target. Compound 1 crystallized by pentane vapor diffusion into dichloroethane solution. It crystallized in the monoclinic system, P2(1)/c space group with unit cell parameters a = 15.7950(5) , b = 14.0128(4) , c = 8.8147(3) , beta = 94.357(2)A degrees and a cell volume of 1945.34(11) A(-3). Packing interactions in the small molecule crystal lattice correspond to key interactions of the compound with the viral RNA target.The crystal structure of the title compound is described free and in complex with its viral target.