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TitleDiscovery of Danoprevir (ITMN-191/R7227), a Highly Selective and Potent Inhibitor of Hepatitis C Virus (HCV) NS3/4A Protease.
Journal, issue, pagesJ. Med. Chem., Vol. 57, Page 1753-1769, Year 2014
Publish dateMay 20, 2013 (structure data deposition date)
AuthorsJiang, Y. / Andrews, S.W. / Condroski, K.R. / Buckman, B. / Serebryany, V. / Wenglowsky, S. / Kennedy, A.L. / Madduru, M.R. / Wang, B. / Lyon, M. ...Jiang, Y. / Andrews, S.W. / Condroski, K.R. / Buckman, B. / Serebryany, V. / Wenglowsky, S. / Kennedy, A.L. / Madduru, M.R. / Wang, B. / Lyon, M. / Doherty, G.A. / Woodard, B.T. / Lemieux, C. / Do, M.G. / Zhang, H. / Ballard, J. / Vigers, G. / Brandhuber, B.J. / Stengel, P. / Josey, J.A. / Beigelman, L. / Blatt, L. / Seiwert, S.D.
External linksJ. Med. Chem. / PubMed:23672640
MethodsX-ray diffraction
Resolution2.3 Å
Structure data

PDB-4ktc:
NS3/NS4A protease with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-1X3:
(2R,6S,13aR,14aR,16aS)-6-{[(cyclopentyloxy)carbonyl]amino}-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxooctadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 3,4-dihydroisoquinoline-2(1H)-carboxylate

ChemComp-HOH:
WATER

Source
  • hepatitis c virus (isolate japanese)
  • synthetic (others)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / Protease / HYDROLASE-HYDROLASE INHIBITOR complex

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