HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound 1TU

Identifiers

  • Canonical SMILES: 
    Cn1c(C)nc(Cc2cc(F)c(O)c(F)c2)c1O
  • IUPAC name: 
    4-(3,5-difluoro-4-hydroxybenzyl)-1,2-dimethyl-1H-imidazol-5-ol
  • InChi: 
    InChI=1S/C12H12F2N2O2/c1-6-15-10(12(18)16(6)2)5-7-3-8(13)11(17)9(14)4-7/h3-4,17-18H,5H2,1-2H3
  • InChiKey: 
    MSZRPLCUVKFQJC-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

131633007

RNA-SM complexes

PDB code Deposition date Reference publication
4kzd May 29, 2013 Huang Hao, Suslov Nikolai B, Li Nan-Sheng, Shelke Sandip A, Evans Molly E, Koldobskaya Yelena, Rice Phoebe A, Piccirilli Joseph A. . A G-quadruplex–containing RNA activates fluorescence in a GFP-like fluorophore Nature Chemical Biology
5ob3 June 26, 2017 Fernandez-Millan Pablo, Autour Alexis, Ennifar Eric, Westhof Eric, Ryckelynck Michael. . Crystal structure and fluorescence properties of the iSpinach aptamer in complex with DFHBI RNA
7zj4 April 8, 2022

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 254.09 g/mol
HBA 4
HBD 2
HBA + HBD
AlogP 2.01
TPSA 58.28
RB 2

Radar chart