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Tytuł:
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Crystal structure of 5-{4′-[(2-{2-[2-(2-ammonioethoxy)ethoxy]ethoxy}ethyl)carbamoyl]-4-methoxy-[1,1′-biphenyl]-3-yl}-3-oxo-1,2,5-thiadiazolidin-2-ide 1,1-dioxide: a potential inhibitor of the enzyme protein tyrosine phosphatase 1B (PTP1B)
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Autorzy:
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Kasi Viswanatharaju Ruddraraju
Roman Hillebrand
Charles L. Barnes
Kent S. Gates
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Temat:
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crystal structure
PTP1B
inhibitor
1,2,5-thiadiazolidin-3-one 1,1-dioxide
hydrogen bonding
Crystallography
QD901-999
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Źródło:
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Acta Crystallographica Section E: Crystallographic Communications, Vol 71, Iss 4, Pp 336-338 (2015)
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Wydawca:
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International Union of Crystallography, 2015.
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Rok publikacji:
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2015
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Kolekcja:
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LCC:Crystallography
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Typ dokumentu:
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article
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Opis pliku:
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electronic resource
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Język:
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English
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ISSN:
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2056-9890
20569890
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Relacje:
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http://scripts.iucr.org/cgi-bin/paper?S2056989015003850; https://doaj.org/toc/2056-9890
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DOI:
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10.1107/S2056989015003850
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Dostęp URL:
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https://doaj.org/article/ea114d6c607641d5962663726b259e7e  Link otwiera się w nowym oknie
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Numer akcesji:
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edsdoj.114d6c607641d5962663726b259e7e
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The title compound, C24H32N4O8S, (I), crystallizes as a zwitterion. The terminal amine N atom of the [(2-{2-[2-(2-ammonioethoxy)ethoxy]ethoxy}ethyl)carbamoyl] side chain is protonated, while the 1,2,5-thiadiazolidin-3-one 1,1-dioxide N atom is deprotonated. The side chain is turned over on itself with an intramolecular N—H...O hydrogen bond. The 1,2,5-thiadiazolidin-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, molecules 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 interactions present.