HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound 6YG

Identifiers

  • Canonical SMILES: 
    COc1ncc(CN2CCC[C@@H](C2)c3nc(O)cc(n3)c4sccc4)cn1
  • IUPAC name: 
    (6P)-2-{(3S)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl}-6-(thiophen-2-yl)pyrimidin-4-ol
  • InChi: 
    InChI=1S/C19H21N5O2S/c1-26-19-20-9-13(10-21-19)11-24-6-2-4-14(12-24)18-22-15(8-17(25)23-18)16-5-3-7-27-16/h3,5,7-10,14H,2,4,6,11-12H2,1H3,(H,22,23,25)/t14-/m0/s1
  • InChiKey: 
    NVEPPHORIAFPBH-AWEZNQCLSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

92602601

RNA-SM complexes

PDB code Deposition date Reference publication
5kx9 July 20, 2016 Howe John A., Xiao Li, Fischmann Thierry O., Wang Hao, Tang Haifeng, Villafania Artjohn, Zhang Rumin, Barbieri Christopher M., Roemer Terry. . Atomic resolution mechanistic studies of ribocil: A highly selective unnatural ligand mimic of the E. coli FMN riboswitch RNA Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 383.14 g/mol
HBA 8
HBD 1
HBA + HBD
AlogP 3.09
TPSA 84.26
RB 5

Radar chart