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Crystal Structure of a Benzimidazole Hepatitis C Virus Inhibitor Free and in Complex with the Viral RNA Target
Journal of Chemical Crystallography ( IF 0.4 ) Pub Date : 2013-04-18 , DOI: 10.1007/s10870-013-0410-5
Sergey M Dibrov 1 , Matthew A Parker , B Mikael Bergdahl , Thomas Hermann
Affiliation  

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, P21/c space group with unit cell parameters a = 15.7950(5) Å, b = 14.0128(4) Å, c = 8.8147(3) Å, β = 94.357(2)° 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.Graphical AbstractThe crystal structure of the title compound is described free and in complex with its viral target.

中文翻译:

不含并与病毒 RNA 靶标复合的苯并咪唑丙型肝炎病毒抑制剂的晶体结构

8-((二甲氨基)甲基)-1-(3-(二甲氨基)丙基)-1,7,8,9-四氢色基[5,6-d]咪唑-2-胺(1)的晶体结构,描述了丙型肝炎病毒内部核糖体进入位点的抑制剂,并与与病毒 RNA 靶标复合的化合物的结构进行了比较。化合物 1 通过戊烷蒸气扩散到二氯乙烷溶液中结晶。它在单斜晶系中结晶,P21/c 空间群具有晶胞参数 a = 15.7950(5) Å, b = 14.0128(4) Å, c = 8.8147(3) Å, β = 94.357(2)° 和一个晶胞1945.34(11) A-3 卷。小分子晶格中的堆积相互作用对应于化合物与病毒 RNA 靶标的关键相互作用。图形摘要标题化合物的晶体结构是自由描述的,并与其病毒靶标复合。
更新日期:2013-04-18
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