HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound DCT

Identifiers

  • Canonical SMILES: 
    NC1=NC(=O)N(C=C1)[C@H]2CC[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)O2
  • InChi: 
    InChI=1S/C9H16N3O12P3/c10-7-3-4-12(9(13)11-7)8-2-1-6(22-8)5-21-26(17,18)24-27(19,20)23-25(14,15)16/h3-4,6,8H,1-2,5H2,(H,17,18)(H,19,20)(H2,10,11,13)(H2,14,15,16)/t6-,8+/m0/s1
  • InChiKey: 
    ARLKCWCREKRROD-POYBYMJQSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

119119 CHEMBL1201384

RNA-SM complexes

PDB code Deposition date Reference publication
3olb Aug. 25, 2010 Gong Peng, Peersen Olve B.. . Structural basis for active site closure by the poliovirus RNA-dependent RNA polymerase Proceedings of the National Academy of Sciences
3olb Aug. 25, 2010 Gong Peng, Peersen Olve B.. . Structural basis for active site closure by the poliovirus RNA-dependent RNA polymerase Proceedings of the National Academy of Sciences
3olb Aug. 25, 2010 Gong Peng, Peersen Olve B.. . Structural basis for active site closure by the poliovirus RNA-dependent RNA polymerase Proceedings of the National Academy of Sciences
3olb Aug. 25, 2010 Gong Peng, Peersen Olve B.. . Structural basis for active site closure by the poliovirus RNA-dependent RNA polymerase Proceedings of the National Academy of Sciences
4bwm July 3, 2013 Blatter Nina, Bergen Konrad, Nolte Oliver, Welte Wolfram, Diederichs Kay, Mayer Jutta, Wieland Markus, Marx Andreas. . Structure and Function of an RNA‐Reading Thermostable DNA Polymerase Angewandte Chemie International Edition
4k4y April 12, 2013 Gong Peng, Kortus Matthew G., Nix Jay C., Davis Ralph E., Peersen Olve B.. . Structures of Coxsackievirus, Rhinovirus, and Poliovirus Polymerase Elongation Complexes Solved by Engineering RNA Mediated Crystal Contacts PLoS ONE
4k4y April 12, 2013 Gong Peng, Kortus Matthew G., Nix Jay C., Davis Ralph E., Peersen Olve B.. . Structures of Coxsackievirus, Rhinovirus, and Poliovirus Polymerase Elongation Complexes Solved by Engineering RNA Mediated Crystal Contacts PLoS ONE
4k4y April 12, 2013 Gong Peng, Kortus Matthew G., Nix Jay C., Davis Ralph E., Peersen Olve B.. . Structures of Coxsackievirus, Rhinovirus, and Poliovirus Polymerase Elongation Complexes Solved by Engineering RNA Mediated Crystal Contacts PLoS ONE
4k4y April 12, 2013 Gong Peng, Kortus Matthew G., Nix Jay C., Davis Ralph E., Peersen Olve B.. . Structures of Coxsackievirus, Rhinovirus, and Poliovirus Polymerase Elongation Complexes Solved by Engineering RNA Mediated Crystal Contacts PLoS ONE
6kwr Sept. 8, 2019 Shi Wei, Ye Han-Qing, Deng Cheng-Lin, Li Rui, Zhang Bo, Gong Peng. . A nucleobase-binding pocket in a viral RNA-dependent RNA polymerase contributes to elongation complex stability Nucleic Acids Research

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 451.00 g/mol
HBA 10
HBD 5
HBA + HBD
AlogP -0.15
TPSA 229.96
RB 8

Radar chart