HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound X5R

Identifiers

  • Canonical SMILES: 
    COC(=O)\C=C\C1=NC(=C\c2cc(F)c(O)c(F)c2)/C(=O)N1C
  • IUPAC name: 
    methyl (2E)-3-{(4Z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl}prop-2-enoate
  • InChi: 
    InChI=1S/C15H12F2N2O4/c1-19-12(3-4-13(20)23-2)18-11(15(19)22)7-8-5-9(16)14(21)10(17)6-8/h3-7,21H,1-2H3/b4-3+,11-7-
  • InChiKey: 
    LXQQJPJEYBZZSO-ZDVGJPJSSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

71240545

RNA-SM complexes

PDB code Deposition date Reference publication
8eyu Oct. 28, 2022 Passalacqua Luiz F. M., Starich Mary R., Link Katie A., Wu Jiahui, Knutson Jay R., Tjandra Nico, Jaffrey Samie R., Ferré-D’Amaré Adrian R.. . Co-crystal structures of the fluorogenic aptamer Beetroot show that close homology may not predict similar RNA architecture Nature Communications
8eyu Oct. 28, 2022 Passalacqua Luiz F. M., Starich Mary R., Link Katie A., Wu Jiahui, Knutson Jay R., Tjandra Nico, Jaffrey Samie R., Ferré-D’Amaré Adrian R.. . Co-crystal structures of the fluorogenic aptamer Beetroot show that close homology may not predict similar RNA architecture Nature Communications

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 322.08 g/mol
HBA 5
HBD 1
HBA + HBD
AlogP 1.61
TPSA 79.20
RB 3

Radar chart