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Crystal structure of methyl (S)-2-{(R)-4-[(tert-butoxycarbonyl)amino]-3-oxo-1,2-thiazolidin-2-yl}-3-methylbutanoate: a chemical model for oxidized protein tyrosine phosphatase 1B (PTP1B)
The asymmetric unit of the title compound, C(14)H(24)N(2)O(5)S, contains two independent molecules (A and B). In each molecule, the isothiazolidin-3-one ring adopts an envelope conformation with the methylene C atom as the flap. In the crystal, the A molecules are linked to one another by N—H⋯...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2015
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4518936/ https://www.ncbi.nlm.nih.gov/pubmed/26279856 http://dx.doi.org/10.1107/S2056989015010051 |
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author | Ruddraraju, Kasi Viswanatharaju Hillebrand, Roman Barnes, Charles L. Gates, Kent S. |
author_facet | Ruddraraju, Kasi Viswanatharaju Hillebrand, Roman Barnes, Charles L. Gates, Kent S. |
author_sort | Ruddraraju, Kasi Viswanatharaju |
collection | PubMed |
description | The asymmetric unit of the title compound, C(14)H(24)N(2)O(5)S, contains two independent molecules (A and B). In each molecule, the isothiazolidin-3-one ring adopts an envelope conformation with the methylene C atom as the flap. In the crystal, the A molecules are linked to one another by N—H⋯O hydrogen bonds, forming columns along [010]. The B molecules are also linked to one another by N—H⋯O hydrogen bonds, forming columns along the same direction, i.e. [010]. Within the individual columns, there are also C—H⋯S and C—H⋯O hydrogen bonds present. The columns of A and B molecules are linked by C—H⋯O hydrogen bonds, forming sheets parallel to (10-1). The absolute structure was determined by resonant scattering [Flack parameter = 0.00 (3)]. |
format | Online Article Text |
id | pubmed-4518936 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-45189362015-08-14 Crystal structure of methyl (S)-2-{(R)-4-[(tert-butoxycarbonyl)amino]-3-oxo-1,2-thiazolidin-2-yl}-3-methylbutanoate: a chemical model for oxidized protein tyrosine phosphatase 1B (PTP1B) Ruddraraju, Kasi Viswanatharaju Hillebrand, Roman Barnes, Charles L. Gates, Kent S. Acta Crystallogr E Crystallogr Commun Research Communications The asymmetric unit of the title compound, C(14)H(24)N(2)O(5)S, contains two independent molecules (A and B). In each molecule, the isothiazolidin-3-one ring adopts an envelope conformation with the methylene C atom as the flap. In the crystal, the A molecules are linked to one another by N—H⋯O hydrogen bonds, forming columns along [010]. The B molecules are also linked to one another by N—H⋯O hydrogen bonds, forming columns along the same direction, i.e. [010]. Within the individual columns, there are also C—H⋯S and C—H⋯O hydrogen bonds present. The columns of A and B molecules are linked by C—H⋯O hydrogen bonds, forming sheets parallel to (10-1). The absolute structure was determined by resonant scattering [Flack parameter = 0.00 (3)]. International Union of Crystallography 2015-06-03 /pmc/articles/PMC4518936/ /pubmed/26279856 http://dx.doi.org/10.1107/S2056989015010051 Text en © Ruddraraju et al. 2015 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
spellingShingle | Research Communications Ruddraraju, Kasi Viswanatharaju Hillebrand, Roman Barnes, Charles L. Gates, Kent S. Crystal structure of methyl (S)-2-{(R)-4-[(tert-butoxycarbonyl)amino]-3-oxo-1,2-thiazolidin-2-yl}-3-methylbutanoate: a chemical model for oxidized protein tyrosine phosphatase 1B (PTP1B) |
title | Crystal structure of methyl (S)-2-{(R)-4-[(tert-butoxycarbonyl)amino]-3-oxo-1,2-thiazolidin-2-yl}-3-methylbutanoate: a chemical model for oxidized protein tyrosine phosphatase 1B (PTP1B) |
title_full | Crystal structure of methyl (S)-2-{(R)-4-[(tert-butoxycarbonyl)amino]-3-oxo-1,2-thiazolidin-2-yl}-3-methylbutanoate: a chemical model for oxidized protein tyrosine phosphatase 1B (PTP1B) |
title_fullStr | Crystal structure of methyl (S)-2-{(R)-4-[(tert-butoxycarbonyl)amino]-3-oxo-1,2-thiazolidin-2-yl}-3-methylbutanoate: a chemical model for oxidized protein tyrosine phosphatase 1B (PTP1B) |
title_full_unstemmed | Crystal structure of methyl (S)-2-{(R)-4-[(tert-butoxycarbonyl)amino]-3-oxo-1,2-thiazolidin-2-yl}-3-methylbutanoate: a chemical model for oxidized protein tyrosine phosphatase 1B (PTP1B) |
title_short | Crystal structure of methyl (S)-2-{(R)-4-[(tert-butoxycarbonyl)amino]-3-oxo-1,2-thiazolidin-2-yl}-3-methylbutanoate: a chemical model for oxidized protein tyrosine phosphatase 1B (PTP1B) |
title_sort | crystal structure of methyl (s)-2-{(r)-4-[(tert-butoxycarbonyl)amino]-3-oxo-1,2-thiazolidin-2-yl}-3-methylbutanoate: a chemical model for oxidized protein tyrosine phosphatase 1b (ptp1b) |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4518936/ https://www.ncbi.nlm.nih.gov/pubmed/26279856 http://dx.doi.org/10.1107/S2056989015010051 |
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