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Molecular Pharmacology, Vol 8, 371-373, Copyright © 1972 by the American Society for Pharmacology and Experimental Therapeutics

On the Conformation of Acetylcholine and Acetylthiocholine

BERNARD PULLMAN 1 and PHILIPPE COURRIÈRE 1

1 Institute de Biologie Physico-Chimique, Paris 5e, France

A conformational map for acetylthiocholine has been constructed by the method of perturbative configuration interaction using localized orbitals. A global minimum, which is not apparent for acetylcholine, appears at tgr1 = 60-80 degrees and tgr2 = 180 degrees. This corresponds to a trans conformation and is in agreement with the preferred solution and crystal conformation.

Submitted on January 10, 1972






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