Experimental charge density of a potential DHO synthetase inhibitor: dimethyl-trans-2-oxohexahydro-pyrimidine-4,6-dicarboxylate.
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.
Hibbs
David E
DE
Faculty of Pharmacy, University of Sydney, NSW 2006, Australia.
Overgaard
Jacob
J
Howard
Siân T
ST
Nguyen
Thanh Ha
TH
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
D002264:Carboxylic Acids; D004791:Enzyme Inhibitors; D011743:Pyrimidines; C511273:dimethyl-trans-2-oxohexahydro-pyrimidine-4,6-dicarboxylate; D004080:Dihydroorotase; D008025:Ligases