title: Crystal structure of a benzimidazole hepatitis C virus inhibitor free and in complex with the viral RNA target.
abstract: 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. Compound1crystallized by pentane vapor diffusion into dichloroethane solution. It crystallized in the monoclinic system, P21/c space group with unit cell parametersa= 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.
authors.affiliation: Department of Chemistry and Biochemistry, University of California, San Diego, 9500 Gilman Drive, La Jolla, CA 92093, USA.
authors.forename: Sergey M
authors.initials: SM
authors.lastname: Dibrov
authors.forename: Matthew A
authors.initials: MA
authors.lastname: Parker
authors.forename: B Mikael
authors.initials: BM
authors.lastname: Bergdahl
authors.forename: Thomas
authors.initials: T
authors.lastname: Hermann
keywords: RNA target; antiviral; benzimidazole; hepatitis C virus; translation inhibitor