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Crystal structure of 5-{4'-[(2-{2-[2-(2-ammonio-eth-oxy)eth-oxy]eth-oxy}eth-yl)carbamo-yl]-4-meth-oxy-[1,1'-biphen-yl]-3-yl}-3-oxo-1,2,5-thia-diazo-lidin-2-ide 1,1-dioxide: a potential inhibitor of the enzyme protein tyrosine phosphatase 1B (PTP1B).
Ruddraraju, Kasi Viswanatharaju; Hillebrand, Roman; Barnes, Charles L; Gates, Kent S.
Afiliação
  • Ruddraraju KV; 125 Chemistry Bldg, University of Missouri Columbia, MO 65211, USA.
  • Hillebrand R; 125 Chemistry Bldg, University of Missouri Columbia, MO 65211, USA.
  • Barnes CL; 125 Chemistry Bldg, University of Missouri Columbia, MO 65211, USA.
  • Gates KS; 125 Chemistry Bldg, University of Missouri Columbia, MO 65211, USA.
Acta Crystallogr E Crystallogr Commun ; 71(Pt 4): 336-8, 2015 Apr 01.
Article em En | MEDLINE | ID: mdl-26029383
The title compound, C24H32N4O8S, (I), crystallizes as a zwitterion. The terminal amine N atom of the [(2-{2-[2-(2-ammonio-eth-oxy)eth-oxy]eth-oxy}eth-yl)carbamo-yl] side chain is protonated, while the 1,2,5-thia-diazo-lidin-3-one 1,1-dioxide N atom is deprotonated. The side chain is turned over on itself with an intra-molecular N-H⋯O hydrogen bond. The 1,2,5-thia-diazo-lidin-3-one 1,1-dioxide ring has an envelope conformation with the aryl-substituted N atom as the flap. Its mean plane is inclined by 62.87 (8)° to the aryl ring to which it is attached, while the aryl rings of the biphenyl unit are inclined to one another by 20.81 (8)°. In the crystal, mol-ecules are linked by N-H⋯O and N-H⋯N hydrogen bonds, forming slabs lying parallel to (010). Within the slabs there are C-H⋯O and C-H⋯N hydrogen bonds and C-H⋯π inter-actions present.
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Texto completo: 1 Base de dados: MEDLINE Idioma: En Revista: Acta Crystallogr E Crystallogr Commun Ano de publicação: 2015 Tipo de documento: Article País de afiliação: Estados Unidos

Texto completo: 1 Base de dados: MEDLINE Idioma: En Revista: Acta Crystallogr E Crystallogr Commun Ano de publicação: 2015 Tipo de documento: Article País de afiliação: Estados Unidos