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Acta Crystallogr C. 1999 Dec 15;55 ( Pt 12):2122-4. Unique Identifier : AIDSLINE MED/20106037
Sudbeck EA; Jennissen JD; Venkatachalam TK; Uckun FM; Department of Structural Biology, Hughes Institute, St Paul, MN; 55113, USA. esudbeck@ih.org
Abstract: The crystal structure of the title compound, C16H18Br-N3O2S (HI-236), a potent non-nucleoside inhibitor of HIV-1 reverse transcriptase, revealed an intramolecular hydrogen bond between a thiourea N atom and the pyridyl-N atom [N-H...N = 2.671 (3) A, graph-set motif S1(1)(6)] that imparts a more rigid conformation to the molecule. A second hydrogen bond between a thiourea N atom and the thiocarbonyl-S atom [N-H2...S = 3.403 (2) A, graph-set motif R2(2)(8)] was observed between inversion-related molecules of HI-236. The first-level hydrogen-bond graph-set notation for HI-236 was determined to be S1(1)(6)R2(2)(8).
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