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rdf:type |
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lifeskim:mentions |
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pubmed:issue |
3
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pubmed:dateCreated |
2005-1-28
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pubmed:abstractText |
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.
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pubmed:language |
eng
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pubmed:journal |
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pubmed:citationSubset |
IM
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pubmed:chemical |
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pubmed:status |
MEDLINE
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pubmed:month |
Feb
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pubmed:issn |
1477-0520
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pubmed:author |
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pubmed:issnType |
Print
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pubmed:day |
7
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pubmed:volume |
3
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pubmed:owner |
NLM
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pubmed:authorsComplete |
Y
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pubmed:pagination |
441-7
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pubmed:dateRevised |
2006-11-15
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pubmed:meshHeading |
pubmed-meshheading:15678181-Carboxylic Acids,
pubmed-meshheading:15678181-Dihydroorotase,
pubmed-meshheading:15678181-Enzyme Inhibitors,
pubmed-meshheading:15678181-Hydrogen Bonding,
pubmed-meshheading:15678181-Ligases,
pubmed-meshheading:15678181-Models, Chemical,
pubmed-meshheading:15678181-Models, Molecular,
pubmed-meshheading:15678181-Molecular Structure,
pubmed-meshheading:15678181-Pyrimidines,
pubmed-meshheading:15678181-Quantum Theory,
pubmed-meshheading:15678181-X-Ray Diffraction
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pubmed:year |
2005
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pubmed:articleTitle |
Experimental charge density of a potential DHO synthetase inhibitor: dimethyl-trans-2-oxohexahydro-pyrimidine-4,6-dicarboxylate.
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pubmed:affiliation |
Faculty of Pharmacy, University of Sydney, NSW 2006, Australia.
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pubmed:publicationType |
Journal Article,
Research Support, Non-U.S. Gov't
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