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Harnessing RIBOnucleic acid - Small molecules Structures

Compound 6GU

Identifiers

  • Canonical SMILES: 
    Nc1nc(Cl)c2nc[nH]c2n1
  • IUPAC name: 
    6-chloro-9H-purin-2-amine
  • InChi: 
    InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)
  • InChiKey: 
    RYYIULNRIVUMTQ-UHFFFAOYSA-N
  • SMARTS: 
    [#7]-[#6]1:[#7]:[#6](-[#17]):[#6]2:[#7]:[#6]:[#7]:[#6]:2:[#7]:1

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 5360349 ChEMBL Logo CHEMBL226396 PDB Logo 6GU

RNA-SM complexes

PDB code Deposition date Reference publication
3fo4 Dec. 27, 2008 Gilbert Sunny D., Reyes Francis E., Edwards Andrea L., Batey Robert T.. 2009. Adaptive Ligand Binding by the Purine Riboswitch in the Recognition of Guanine and Adenine Analogs Structure
3ger Feb. 25, 2009 Gilbert Sunny D., Reyes Francis E., Edwards Andrea L., Batey Robert T.. 2009. Adaptive Ligand Binding by the Purine Riboswitch in the Recognition of Guanine and Adenine Analogs Structure
3gog March 19, 2009 Gilbert Sunny D., Reyes Francis E., Edwards Andrea L., Batey Robert T.. 2009. Adaptive Ligand Binding by the Purine Riboswitch in the Recognition of Guanine and Adenine Analogs Structure

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 169.02 g/mol
HBA 4
HBD 2
HBA + HBD
AlogP 0.59
TPSA 80.48
RB 0

Radar chart