HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound ZKP

Identifiers

  • Canonical SMILES: 
    CS[Fe]1S[Fe]S[Fe]S1
  • InChi: 
    InChI=1S/CH3S.3Fe.3S/c1-2;;;;;;/h1H3;;;;;;
  • InChiKey: 
    NMYMZQNZHUHIMW-UHFFFAOYSA-N
  • SMARTS: 
    [#6]-[#16]-[Fe]1-[#16]-[Fe]-[#16]-[Fe]-[#16]-1

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

RNA-SM complexes

PDB code Deposition date Reference publication
7mjw April 20, 2021 Esakova Olga A., Grove Tyler L., Yennawar Neela H., Arcinas Arthur J., Wang Bo, Krebs Carsten, Almo Steven C., Booker Squire J.. . Structural basis for tRNA methylthiolation by the radical SAM enzyme MiaB Nature
7mjw April 20, 2021 Esakova Olga A., Grove Tyler L., Yennawar Neela H., Arcinas Arthur J., Wang Bo, Krebs Carsten, Almo Steven C., Booker Squire J.. . Structural basis for tRNA methylthiolation by the radical SAM enzyme MiaB Nature

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 310.72 g/mol
HBA 4
HBD 0
HBA + HBD
AlogP 2.75
TPSA 0.00
RB 1

Radar chart