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TitleSynthesis of deuterated S-217622 (Ensitrelvir) with antiviral activity against coronaviruses including SARS-CoV-2.
Journal, issue, pagesAntiviral Res., Vol. 213, Page 105586-105586, Year 2023
Publish dateNov 8, 2022 (structure data deposition date)
AuthorsYang, Y. / Cao, L. / Yan, M. / Zhou, J. / Yang, S. / Xu, T. / Huang, S. / Li, K. / Zhou, Q. / Li, G. ...Yang, Y. / Cao, L. / Yan, M. / Zhou, J. / Yang, S. / Xu, T. / Huang, S. / Li, K. / Zhou, Q. / Li, G. / Zhu, Y. / Cong, F. / Zhang, H. / Guo, D. / Li, Y. / Zhang, X.
External linksAntiviral Res. / PubMed:36997073
MethodsX-ray diffraction
Resolution1.51 Å
Structure data

PDB-8hef:
The Crystal structure of deuterated S-217622 (Ensitrelvir) bound to the main protease (3CLpro/Mpro) of SARS-CoV-2
Method: X-RAY DIFFRACTION / Resolution: 1.51 Å

Chemicals

ChemComp-7YY:
6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione / medication, antivirus, protease inhibitor*YM

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsVIRAL PROTEIN / SARS-COV-2 / main protease / 3CLpro / inhibitor / deuterated compound

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