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Structure of 3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazine isethionate solvate (lamotrigine isethionate) (1999)

Potter, Brian ; Palmer, Rex A. ; Withnall, Robert ; [et al.]

Springer

Journal of chemical crystallography 29 (1999), S. 701-706

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ISSN: 1572-8854

Keywords: lamotrigine ; lamictal ; hydrogen bonded complex ; x-ray crystallography ; crystal and molecular structure

Source: Springer Online Journal Archives 1860-2000

Topics: Geosciences , Physics

Notes: Abstract The crystal and molecular structure of lamotrigine isethionate, C9H8Cl2N5 + .HOC2H4SO3 − has been determined by direct methods. The compound crystallizes in the tetragonal space group I41/a. The isethionate moiety forms multiple hydrogen bonds to the lamotrigine nucleus, three from one isethionate, two from a symmetry related isethionate and a further two from two different symmetry related molecules. Protonation of N(2′) in the triazine ring, not observed in the native lamotrigine structure is presumably associated with the interaction of the isethionate moiety. Both rings in the lamotrigine moiety are essentially planar, with a dihedral angle of 66.08(7)° compared to 80.70° in native lamotrigine. The connecting bond length C(1)—C(6′) = 1.493(3) Å also correlates well with values in related compounds (1.480(3) Å) in the native structures.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1023/A:1009579922010

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The dynamics of gallamine: A potent neuromuscular blocker. A determination by quantum mechanics and molecular dynamics (i) in vacuo studies (1989)

Saldanha, José W. ; Howlin, Brendan ; Toit, Louis Du ; [et al.]

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 10 (1989), S. 975-981

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ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: The potent neuromuscular blocker, gallamine, possesses three chemically equivalent, flexible side chains, the motion of which has been proposed as important in its mode of action on the acetylcholine receptor in vivo. The flexibility of the side chains has been investigated in the present initial study by a combination of quantum mechanics and molecular dynamics on the isolated, unsolvated molecule. Net atomic charges for the gallamine molecule have been calculated using the semiempirical program MOPAC for use in the molecular dynamics simulation. The flexibility of the side chains has been shown to correlate with the range of fluctuations in torsion angles observed in the crystal structure of gallamine.

Additional Material: 4 Ill.