HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound 2QB

Identifiers

  • Canonical SMILES: 
    Cc1ncc(CN=[N+]=[N-])c(N)n1
  • IUPAC name: 
    5-(azidomethyl)-2-methylpyrimidin-4-amine
  • InChi: 
    InChI=1S/C6H8N6/c1-4-9-2-5(3-10-12-8)6(7)11-4/h2H,3H2,1H3,(H2,7,9,11)
  • InChiKey: 
    HRZOZFYDZBEQQQ-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

71372702

RNA-SM complexes

PDB code Deposition date Reference publication
4nya Dec. 10, 2013 Warner Katherine Deigan, Homan Philip, Weeks Kevin M., Smith Alison G., Abell Chris, Ferré-D’Amaré Adrian R.. . Validating Fragment-Based Drug Discovery for Biological RNAs: Lead Fragments Bind and Remodel the TPP Riboswitch Specifically Chemistry & Biology
4nya Dec. 10, 2013 Warner Katherine Deigan, Homan Philip, Weeks Kevin M., Smith Alison G., Abell Chris, Ferré-D’Amaré Adrian R.. . Validating Fragment-Based Drug Discovery for Biological RNAs: Lead Fragments Bind and Remodel the TPP Riboswitch Specifically Chemistry & Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 164.08 g/mol
HBA 4
HBD 1
HBA + HBD
AlogP 1.18
TPSA 100.56
RB 2

Radar chart