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Harnessing RIBOnucleic acid - Small molecules Structures

Compound QSA

Identifiers

  • Canonical SMILES: 
    CNC(=O)C[n+]1c(sc2ccccc12)\C=C3/C=CN(C)c4ccccc34
  • IUPAC name: 
    3-[2-(methylamino)-2-oxoethyl]-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium
  • InChi: 
    InChI=1S/C21H19N3OS/c1-22-20(25)14-24-18-9-5-6-10-19(18)26-21(24)13-15-11-12-23(2)17-8-4-3-7-16(15)17/h3-13H,14H2,1-2H3/p+1
  • InChiKey: 
    TZTFXKRTFIOKBN-UHFFFAOYSA-O
  • SMARTS: 
    [#6]-[#7]-[#6](=[#8])-[#6]-[#7+]1:[#6](:[#16]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)/[#6]=[#6]1\[#6]=[#6]-[#7](-[#6])-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-1

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 146672984 PDB Logo QSA

RNA-SM complexes

PDB code Deposition date Reference publication
6v9b Dec. 13, 2019 Trachman Robert J., Cojocaru Razvan, Wu Di, Piszczek Grzegorz, Ryckelynck Michael, Unrau Peter J., Ferré-D’Amaré Adrian R.. 2020. Structure-Guided Engineering of the Homodimeric Mango-IV Fluorescence Turn-on Aptamer Yields an RNA FRET Pair Structure
6v9b Dec. 13, 2019 Trachman Robert J., Cojocaru Razvan, Wu Di, Piszczek Grzegorz, Ryckelynck Michael, Unrau Peter J., Ferré-D’Amaré Adrian R.. 2020. Structure-Guided Engineering of the Homodimeric Mango-IV Fluorescence Turn-on Aptamer Yields an RNA FRET Pair Structure
6v9b Dec. 13, 2019 Trachman Robert J., Cojocaru Razvan, Wu Di, Piszczek Grzegorz, Ryckelynck Michael, Unrau Peter J., Ferré-D’Amaré Adrian R.. 2020. 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 362.13 g/mol
HBA 3
HBD 1
HBA + HBD
AlogP 3.44
TPSA 36.22
RB 3

Radar chart