title: X-ray crystallographic analysis of 3-(2'-phenyl-2,4'-bithiazole-4-carboxamido) propyldimethylsulphonium iodide, an analogue of the DNA-binding portion of bleomycin A2.
abstract: The crystal and molecular structure of the title compound, an analogue of the DNA binding region of bleomycin A2, has been determined by X-ray crystallography. All the three independent molecules in an asymmetric unit are approximately planar with fully extended side chains. A computer graphics model-building study has shown that the phenyl group and the second thiazole ring can be intercalated between the base pairs of the double-stranded deoxydinucleoside phosphate d(CpG), and also that the sulphonium cation can interact with a backbone phosphate group. This model is in accord with NMR spectral data.
mesh_terms: D001761:Bleomycin; D003201:Computers; D004247:DNA; D008958:Models, Molecular; D009690:Nucleic Acid Conformation; D013844:Thiazoles; D014961:X-Ray Diffraction
chemical_list: D013844:Thiazoles; D001761:Bleomycin; C035778:3-(2'-phenyl-2,4'-bithiazole-4-carboxamido)propyldimethylsulfonium; D004247:DNA