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Harnessing RIBOnucleic acid - Small molecules Structures

Compound GZ4

Identifiers

  • Canonical SMILES: 
    Cc1cc2nc3C(=O)NC(=O)Nc3[n+](CCCc4ccccc4)c2cc1C
  • IUPAC name: 
    7,8-dimethyl-2,4-dioxo-10-(3-phenylpropyl)-1,2,3,4-tetrahydrobenzo[g]pteridin-10-ium
  • InChi: 
    InChI=1S/C21H20N4O2/c1-13-11-16-17(12-14(13)2)25(10-6-9-15-7-4-3-5-8-15)19-18(22-16)20(26)24-21(27)23-19/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,24,26,27)/p+1
  • InChiKey: 
    LVUMBLZQGDFTPC-UHFFFAOYSA-O
  • SMARTS: 
    [#6]-[#6]1:[#6]:[#6]2:[#7]:[#6]3:[#6](=[#8]):[#7]:[#6](=[#8]):[#7]:[#6]:3:[#7+](-[#6]-[#6]-[#6]-[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3):[#6]:2:[#6]:[#6]:1-[#6]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 134812686 PDB Logo GZ4

RNA-SM complexes

PDB code Deposition date Reference publication
6dn3 June 5, 2018 Vicens Quentin, Mondragón Estefanía, Reyes Francis E., Coish Philip, Aristoff Paul, Berman Judd, Kaur Harpreet, Kells Kevin W., Wickens Phil, Wilson Jeffery, Gadwood Robert C., Schostarez Heinrich J., Suto Robert K., Blount Kenneth F., Batey Robert T.. 2018. Structure–Activity Relationship of Flavin Analogues That Target the Flavin Mononucleotide Riboswitch ACS Chemical Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 361.17 g/mol
HBA 3
HBD 2
HBA + HBD
AlogP 2.30
TPSA 82.49
RB 4

Radar chart