HARIBOSS logo

HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound G4A

Identifiers

  • Canonical SMILES: 
    CN1\C(Oc2ccccc12)=C\c3sc4ccccc4[n+]3CCC[S](O)(=O)=O
  • IUPAC name: 
    2-[(Z)-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium
  • InChi: 
    InChI=1S/C19H18N2O4S2/c1-20-14-7-2-4-9-16(14)25-18(20)13-19-21(11-6-12-27(22,23)24)15-8-3-5-10-17(15)26-19/h2-5,7-10,13H,6,11-12H2,1H3/p+1
  • InChiKey: 
    AHPYSIGATYXERL-UHFFFAOYSA-O
  • SMARTS: 
    [#6]-[#7]1/[#6](-[#8]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-1)=[#6]/[#6]1:[#16]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7+]:1-[#6]-[#6]-[#6]-[#16](-[#8])(=[#8])=[#8]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 102517773 PDB Logo G4A

RNA-SM complexes

PDB code Deposition date Reference publication
6db8 May 2, 2018 Shelke Sandip A., Shao Yaming, Laski Artur, Koirala Deepak, Weissman Benjamin P., Fuller James R., Tan Xiaohong, Constantin Tudor P., Waggoner Alan S., Bruchez Marcel P., Armitage Bruce A., Piccirilli Joseph A.. 2018. Structural basis for activation of fluorogenic dyes by an RNA aptamer lacking a G-quadruplex motif Nature Communications

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 403.08 g/mol
HBA 5
HBD 1
HBA + HBD
AlogP 3.29
TPSA 70.72
RB 5

Radar chart