On the Conformation of Acetylcholine and Acetylthiocholine

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 τ 1 = 60-80 degrees and τ 2 = 180 degrees. This corresponds to a trans conformatio...

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Bibliographic Details
Published inMolecular pharmacology Vol. 8; no. 3; pp. 371 - 373
Main Authors BERNARD PULLMAN, PHILIPPE COURRIÈRE
Format Journal Article
LanguageEnglish
Published United States American Society for Pharmacology and Experimental Therapeutics 01.05.1972
Subjects
Acetylcholine
Chemical Phenomena
Chemistry
Quantum Theory
Structure-Activity Relationship
Sulfides
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Summary: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 τ 1 = 60-80 degrees and τ 2 = 180 degrees. This corresponds to a trans conformation and is in agreement with the preferred solution and crystal conformation.
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ISSN:0026-895X
1521-0111