HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound ADN

Identifiers

  • Canonical SMILES: 
    Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
  • IUPAC name: 
    adenosine
  • InChi: 
    InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
  • InChiKey: 
    OIRDTQYFTABQOQ-KQYNXXCUSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

60961 CHEMBL477 DB00640

RNA-SM complexes

PDB code Deposition date Reference publication
6ymj April 8, 2020 Huang Lin, Liao Ting-Wei, Wang Jia, Ha Taekjip, Lilley David M J. . Crystal structure and ligand-induced folding of the SAM/SAH riboswitch Nucleic Acids Research
6ymj April 8, 2020 Huang Lin, Liao Ting-Wei, Wang Jia, Ha Taekjip, Lilley David M J. . Crystal structure and ligand-induced folding of the SAM/SAH riboswitch Nucleic Acids Research
6ymj April 8, 2020 Huang Lin, Liao Ting-Wei, Wang Jia, Ha Taekjip, Lilley David M J. . Crystal structure and ligand-induced folding of the SAM/SAH riboswitch Nucleic Acids Research

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 267.10 g/mol
HBA 9
HBD 4
HBA + HBD
AlogP -1.98
TPSA 139.54
RB 2

Radar chart