HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound 5AD

Identifiers

  • Canonical SMILES: 
    C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
  • IUPAC name: 
    5'-deoxyadenosine
  • InChi: 
    InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
  • InChiKey: 
    XGYIMTFOTBMPFP-KQYNXXCUSA-N
  • SMARTS: 
    [#6]-[#6@H]1-[#8]-[#6@H](-[#6@H](-[#8])-[#6@@H]-1-[#8])-[#7]1:[#6]:[#7]:[#6]2:[#6](-[#7]):[#7]:[#6]:[#7]:[#6]:1:2

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

439182 CHEMBL443485

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
7mjx 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
7mjx 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 251.10 g/mol
HBA 7
HBD 3
HBA + HBD
AlogP -0.95
TPSA 119.31
RB 1

Radar chart