HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound EKJ

Identifiers

  • Canonical SMILES: 
    COCCNC(=O)C[n+]1c(Cc2cc[n+](C)c3ccccc23)sc4ccccc14
  • IUPAC name: 
    4-[(3-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium
  • InChi: 
    InChI=1S/C23H24N3O2S/c1-25-13-11-17(18-7-3-4-8-19(18)25)15-23-26(16-22(27)24-12-14-28-2)20-9-5-6-10-21(20)29-23/h3-11,13H,12,14-16H2,1-2H3/q+1/p+1
  • InChiKey: 
    WEFGJTSJMBBARG-UHFFFAOYSA-O

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

137349259

RNA-SM complexes

PDB code Deposition date Reference publication
6c63 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
6c63 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
6c63 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
6c65 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
6c65 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
6c65 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 407.17 g/mol
HBA 3
HBD 1
HBA + HBD
AlogP 2.52
TPSA 46.09
RB 7

Radar chart