Conformational analysis of acetylcholine and related choline esters

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Conformational analysis of acetylcholine and related choline esters. / Frydenvang, Karla Andrea; Jensen, B.

In: Acta Crystallographica. Section B: Structural Science, Vol. 52 ( Pt 1), 1996, p. 184-93.

Research output: Contribution to journalJournal articleResearchpeer-review

Harvard

Frydenvang, KA & Jensen, B 1996, 'Conformational analysis of acetylcholine and related choline esters', Acta Crystallographica. Section B: Structural Science, vol. 52 ( Pt 1), pp. 184-93.

APA

Frydenvang, K. A., & Jensen, B. (1996). Conformational analysis of acetylcholine and related choline esters. Acta Crystallographica. Section B: Structural Science, 52 ( Pt 1), 184-93.

Vancouver

Frydenvang KA, Jensen B. Conformational analysis of acetylcholine and related choline esters. Acta Crystallographica. Section B: Structural Science. 1996;52 ( Pt 1):184-93.

Author

Frydenvang, Karla Andrea ; Jensen, B. / Conformational analysis of acetylcholine and related choline esters. In: Acta Crystallographica. Section B: Structural Science. 1996 ; Vol. 52 ( Pt 1). pp. 184-93.

Bibtex

@article{f5ce43e6a64c4e8881e54e33fae0ed9e,
title = "Conformational analysis of acetylcholine and related choline esters",
abstract = "The crystal structures of carbamoylcholine [2-(carbamoyloxy)-N,N,N-trimethylethanaminium] chloride, bromide and iodide, methoxycarbonylcholine [2-(methoxycarbonyloxy)-N,N,N-trimethylethanaminium] iodide, acetylcholine [2-(acetyloxy)-N,N,N-trimethylethanaminium] chloride and succinylcholine ¿2,2'-[(1,4-dioxo-1,4-butanediyl)bis(oxy)]bis(N,N,N-trimethylet hanaminium)¿ iodide have been redetermined at 105 K in order to obtain detailed and accurate information on the geometry of choline esters and to elucidate the conformationally dependent changes of geometry. The conformational flexibility and the preferred conformations are elucidated based on results obtained from X-ray crystallographic studies and molecular mechanics (MM2) calculations. The usefulness of molecular mechanics calculations for quaternary ammonium ions is discussed.",
keywords = "Acetylcholine, Carbachol, Chemistry, Physical, Choline, Crystallization, Crystallography, X-Ray, Hydrogen Bonding, Models, Molecular, Molecular Conformation, Physicochemical Phenomena, Succinylcholine, Thermodynamics",
author = "Frydenvang, {Karla Andrea} and B Jensen",
year = "1996",
language = "English",
volume = "52 ( Pt 1)",
pages = "184--93",
journal = "Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials",
issn = "2052-5192",
publisher = "Wiley",

}

RIS

TY - JOUR

T1 - Conformational analysis of acetylcholine and related choline esters

AU - Frydenvang, Karla Andrea

AU - Jensen, B

PY - 1996

Y1 - 1996

N2 - The crystal structures of carbamoylcholine [2-(carbamoyloxy)-N,N,N-trimethylethanaminium] chloride, bromide and iodide, methoxycarbonylcholine [2-(methoxycarbonyloxy)-N,N,N-trimethylethanaminium] iodide, acetylcholine [2-(acetyloxy)-N,N,N-trimethylethanaminium] chloride and succinylcholine ¿2,2'-[(1,4-dioxo-1,4-butanediyl)bis(oxy)]bis(N,N,N-trimethylet hanaminium)¿ iodide have been redetermined at 105 K in order to obtain detailed and accurate information on the geometry of choline esters and to elucidate the conformationally dependent changes of geometry. The conformational flexibility and the preferred conformations are elucidated based on results obtained from X-ray crystallographic studies and molecular mechanics (MM2) calculations. The usefulness of molecular mechanics calculations for quaternary ammonium ions is discussed.

AB - The crystal structures of carbamoylcholine [2-(carbamoyloxy)-N,N,N-trimethylethanaminium] chloride, bromide and iodide, methoxycarbonylcholine [2-(methoxycarbonyloxy)-N,N,N-trimethylethanaminium] iodide, acetylcholine [2-(acetyloxy)-N,N,N-trimethylethanaminium] chloride and succinylcholine ¿2,2'-[(1,4-dioxo-1,4-butanediyl)bis(oxy)]bis(N,N,N-trimethylet hanaminium)¿ iodide have been redetermined at 105 K in order to obtain detailed and accurate information on the geometry of choline esters and to elucidate the conformationally dependent changes of geometry. The conformational flexibility and the preferred conformations are elucidated based on results obtained from X-ray crystallographic studies and molecular mechanics (MM2) calculations. The usefulness of molecular mechanics calculations for quaternary ammonium ions is discussed.

KW - Acetylcholine

KW - Carbachol

KW - Chemistry, Physical

KW - Choline

KW - Crystallization

KW - Crystallography, X-Ray

KW - Hydrogen Bonding

KW - Models, Molecular

KW - Molecular Conformation

KW - Physicochemical Phenomena

KW - Succinylcholine

KW - Thermodynamics

M3 - Journal article

VL - 52 ( Pt 1)

SP - 184

EP - 193

JO - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials

JF - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials

SN - 2052-5192

ER -

ID: 40372515