HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound QW4

Identifiers

  • Canonical SMILES: 
    CN1C=C\C(=C/c2sc3ccccc3[n+]2CC(C)=O)c4ccccc14
  • IUPAC name: 
    2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-(2-oxopropyl)-1,3-benzothiazol-3-ium
  • InChi: 
    InChI=1S/C21H19N2OS/c1-15(24)14-23-19-9-5-6-10-20(19)25-21(23)13-16-11-12-22(2)18-8-4-3-7-17(16)18/h3-13H,14H2,1-2H3/q+1
  • InChiKey: 
    MNJLWFGXGDINRC-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

146672985

RNA-SM complexes

PDB code Deposition date Reference publication
6v9d Dec. 13, 2019 Trachman Robert J., Cojocaru Razvan, Wu Di, Piszczek Grzegorz, Ryckelynck Michael, Unrau Peter J., Ferré-D’Amaré Adrian R.. . Structure-Guided Engineering of the Homodimeric Mango-IV Fluorescence Turn-on Aptamer Yields an RNA FRET Pair Structure

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 347.12 g/mol
HBA 3
HBD 0
HBA + HBD
AlogP 4.28
TPSA 24.19
RB 3

Radar chart