title: Experimental charge density of a potential DHO synthetase inhibitor: dimethyl-trans-2-oxohexahydro-pyrimidine-4,6-dicarboxylate.
abstract: The experimental charge density distribution of dimethyl-trans-2-oxohexahydro-pyrimidine-4,6-dicarboxylate 1 has been determined using single-crystal X-ray diffraction data measured at 100 K, in terms of the rigid-pseudoatom formalism. Multipole refinement converged at R(F) = 0.034 for 7283 reflections with I > 3 sigma (I) and sin theta/lambda < or = 1.13 A(-1). Covalent and hydrogen bonding interactions are analyzed using a topological analysis of the Laplacian of the charge density. The experimentally derived electrostatic potential mapped onto the reactive surface of the molecule reveals the potential binding sites of 1.
authors.affiliation: Faculty of Pharmacy, University of Sydney, NSW 2006, Australia.
authors.forename: David E
authors.initials: DE
authors.lastname: Hibbs
authors.forename: Jacob
authors.initials: J
authors.lastname: Overgaard
authors.forename: Siân T
authors.initials: ST
authors.lastname: Howard
authors.forename: Thanh Ha
authors.initials: TH
authors.lastname: Nguyen
mesh_terms: D002264:Carboxylic Acids / Q000737:chemistry* / Q000494:pharmacology; D004080:Dihydroorotase / Q000037:antagonists & inhibitors; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000494:pharmacology; D006860:Hydrogen Bonding; D008025:Ligases / Q000037:antagonists & inhibitors; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D011743:Pyrimidines / Q000737:chemistry* / Q000494:pharmacology; D011789:Quantum Theory; D014961:X-Ray Diffraction
chemical_list: D002264:Carboxylic Acids; D004791:Enzyme Inhibitors; D011743:Pyrimidines; C511273:dimethyl-trans-2-oxohexahydro-pyrimidine-4,6-dicarboxylate; D004080:Dihydroorotase; D008025:Ligases