HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound EKM

Identifiers

  • Canonical SMILES: 
    C[n+]1ccc(/C=C/Cc2sc3ccccc3[n+]2C)c4ccccc14
  • IUPAC name: 
    1-methyl-4-[(1E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-1-yl]quinolin-1-ium
  • InChi: 
    InChI=1S/C21H20N2S/c1-22-15-14-16(17-9-3-4-10-18(17)22)8-7-13-21-23(2)19-11-5-6-12-20(19)24-21/h3-12,14-15H,13H2,1-2H3/q+2/b8-7+
  • InChiKey: 
    BUHZEFGMJCIGHQ-BQYQJAHWSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

137349260

RNA-SM complexes

PDB code Deposition date Reference publication
6c64 Jan. 17, 2018 Trachman Robert J., Abdolahzadeh Amir, Andreoni Alessio, Cojocaru Razvan, Knutson Jay R., Ryckelynck Michael, Unrau Peter J., Ferré-D’Amaré Adrian R.. . Crystal Structures of the Mango-II RNA Aptamer Reveal Heterogeneous Fluorophore Binding and Guide Engineering of Variants with Improved Selectivity and Brightness Biochemistry
6c64 Jan. 17, 2018 Trachman Robert J., Abdolahzadeh Amir, Andreoni Alessio, Cojocaru Razvan, Knutson Jay R., Ryckelynck Michael, Unrau Peter J., Ferré-D’Amaré Adrian R.. . Crystal Structures of the Mango-II RNA Aptamer Reveal Heterogeneous Fluorophore Binding and Guide Engineering of Variants with Improved Selectivity and Brightness Biochemistry

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 332.13 g/mol
HBA 1
HBD 0
HBA + HBD
AlogP 3.96
TPSA 7.76
RB 3

Radar chart