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TitleOptimization of Triarylpyridinone Inhibitors of the Main Protease of SARS-CoV-2 to Low-Nanomolar Antiviral Potency.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 12, Page 1325-1332, Year 2021
Publish dateJun 3, 2021 (structure data deposition date)
AuthorsZhang, C.H. / Spasov, K.A. / Reilly, R.A. / Hollander, K. / Stone, E.A. / Ippolito, J.A. / Liosi, M.E. / Deshmukh, M.G. / Tirado-Rives, J. / Zhang, S. ...Zhang, C.H. / Spasov, K.A. / Reilly, R.A. / Hollander, K. / Stone, E.A. / Ippolito, J.A. / Liosi, M.E. / Deshmukh, M.G. / Tirado-Rives, J. / Zhang, S. / Liang, Z. / Miller, S.J. / Isaacs, F. / Lindenbach, B.D. / Anderson, K.S. / Jorgensen, W.L.
External linksAcs Med. Chem. Lett. / PubMed:34408808
MethodsX-ray diffraction
Resolution1.94 Å
Structure data

PDB-7n44:
Crystal structure of the SARS-CoV-2 (2019-NCoV) main protease in complex with 5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione (compound 13)
Method: X-RAY DIFFRACTION / Resolution: 1.94 Å

Chemicals

ChemComp-06I:
5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione

ChemComp-HOH:
WATER

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsHYDROLASE / novel coronavirus / antiviral / drug design / viral protein

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