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Conformation and charge distribution of bicyclic β-lactams: Structure-activity relationships (1992)

Fernández, Berta ; Carballiera, Luís ; Ríos, Miguel A.

New York : Wiley-Blackwell

Biopolymers 32 (1992), S. 97-106

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ISSN: 0006-3525

Keywords: Chemistry ; Polymer and Materials Science

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: The structures of 7-oxo-1-azabicyclo[3.2.0] heptane and its 4-oxa, 3-ethylene-4-oxa, and 3-ethylene-6-methyl-4-oxa derivatives, and of 8-oxo-1-azabicyclo[4.2.0] octane and its 5-oxa derivative, were studied by ab initio methods. Conformations were refined without constraints using the 4-21G and the 4-21G* basis sets, and energies and charge distributions were improved by single-point 6-31G*/4-21G* calculations. The results are interpreted in terms of structural trends related to β-lactamase inhibitor capability.

Additional Material: 3 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/bip.360320112

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