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TitlePeptidomimetic nitrile warheads as SARS-CoV-2 3CL protease inhibitors.
Journal, issue, pagesRsc Med Chem, Vol. 12, Page 1722-1730, Year 2021
Publish dateJun 24, 2021 (structure data deposition date)
AuthorsBai, B. / Arutyunova, E. / Khan, M.B. / Lu, J. / Joyce, M.A. / Saffran, H.A. / Shields, J.A. / Kandadai, A.S. / Belovodskiy, A. / Hena, M. ...Bai, B. / Arutyunova, E. / Khan, M.B. / Lu, J. / Joyce, M.A. / Saffran, H.A. / Shields, J.A. / Kandadai, A.S. / Belovodskiy, A. / Hena, M. / Vuong, W. / Lamer, T. / Young, H.S. / Vederas, J.C. / Tyrrell, D.L. / Lemieux, M.J. / Nieman, J.A.
External linksRsc Med Chem / PubMed:34778773
MethodsX-ray diffraction
Resolution2.15 Å
Structure data

PDB-7r7h:
Peptidomimetic nitrile warheads as SARS-CoV-2 3CL protease inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

Chemicals

ChemComp-4IT:
N-[(2S)-1-({(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

ChemComp-HOH:
WATER

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsVIRAL PROTEIN / HYDROLASE-HYDROLASE INHIBITOR complex / HYDROLASE

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