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TitleDiastereomeric Resolution Yields Highly Potent Inhibitor of SARS-CoV-2 Main Protease.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 13328-13342, Year 2022
Publish dateJun 13, 2022 (structure data deposition date)
AuthorsCooper, M.S. / Zhang, L. / Ibrahim, M. / Zhang, K. / Sun, X. / Roske, J. / Gohl, M. / Bronstrup, M. / Cowell, J.K. / Sauerhering, L. ...Cooper, M.S. / Zhang, L. / Ibrahim, M. / Zhang, K. / Sun, X. / Roske, J. / Gohl, M. / Bronstrup, M. / Cowell, J.K. / Sauerhering, L. / Becker, S. / Vangeel, L. / Jochmans, D. / Neyts, J. / Rox, K. / Marsh, G.P. / Maple, H.J. / Hilgenfeld, R.
External linksJ. Med. Chem. / PubMed:36179320
MethodsX-ray diffraction
Resolution1.75 - 2.5 Å
Structure data

PDB-8a4q:
crystal structures of diastereomer (R,S,S)-13b (13b-H) in complex with the SARS-CoV-2 Mpro.
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-8a4t:
crystal structures of diastereomer (S,S,S)-13b (13b-K) in complex with the SARS-CoV-2 Mpro
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

Chemicals

ChemComp-V9R:
~{tert}-butyl ~{N}-[1-[(2~{R})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-O6K:
~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsANTIVIRAL PROTEIN / SARSCoV2 / COVID19 / Mpro / 3CLpro / inhibitor / Zhang / L.

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