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Structure paper

TitleI. Novel HCV NS5B polymerase inhibitors: discovery of indole 2-carboxylic acids with C3-heterocycles.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 21, Page 5336-5341, Year 2011
Publish dateJun 22, 2011 (structure data deposition date)
AuthorsAnilkumar, G.N. / Lesburg, C.A. / Selyutin, O. / Rosenblum, S.B. / Zeng, Q. / Jiang, Y. / Chan, T.Y. / Pu, H. / Vaccaro, H. / Wang, L. ...Anilkumar, G.N. / Lesburg, C.A. / Selyutin, O. / Rosenblum, S.B. / Zeng, Q. / Jiang, Y. / Chan, T.Y. / Pu, H. / Vaccaro, H. / Wang, L. / Bennett, F. / Chen, K.X. / Duca, J. / Gavalas, S. / Huang, Y. / Pinto, P. / Sannigrahi, M. / Velazquez, F. / Venkatraman, S. / Vibulbhan, B. / Agrawal, S. / Butkiewicz, N. / Feld, B. / Ferrari, E. / He, Z. / Jiang, C.K. / Palermo, R.E. / McMonagle, P. / Huang, H.C. / Shih, N.Y. / Njoroge, G. / Kozlowski, J.A.
External linksBioorg. Med. Chem. Lett. / PubMed:21840715
MethodsX-ray diffraction
Resolution1.73 - 2.5 Å
Structure data

PDB-3ska:
I. Novel HCV NS5B Polymerase Inhibitors: Discovery of Indole 2- Carboxylic Acids with C3-Heterocycles
Method: X-RAY DIFFRACTION / Resolution: 1.73 Å

PDB-3ske:
I. Novel HCV NS5B Polymerase Inhibitors: Discovery of Indole 2- Carboxylic Acids with C3-Heterocycles
Method: X-RAY DIFFRACTION / Resolution: 1.97 Å

PDB-3skh:
I. Novel HCV NS5B Polymerase Inhibitors: Discovery of Indole 2- Carboxylic Acids with C3-Heterocycles
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

Chemicals

ChemComp-PO4:
PHOSPHATE ION

ChemComp-053:
1-[(2-aminopyridin-4-yl)methyl]-3-(2-oxo-1,2-dihydropyridin-3-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid

ChemComp-HOH:
WATER

ChemComp-054:
1-[(2-aminopyridin-4-yl)methyl]-3-(2,4-dioxo-1,2-dihydrothieno[3,4-d]pyrimidin-3(4H)-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid

ChemComp-058:
1-benzyl-5-chloro-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid

Source
  • hepatitis c virus isolate hc-j4
Keywordstransferase/transferase INHIBITOR / RNA-dependent RNA polymerase / transferase-transferase INHIBITOR complex

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