HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound NNR

Identifiers

  • Canonical SMILES: 
    NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O
  • IUPAC name: 
    3-carbamoyl-1-beta-D-ribofuranosylpyridinium
  • InChi: 
    InChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/p+1/t7-,8-,9-,11-/m1/s1
  • InChiKey: 
    JLEBZPBDRKPWTD-TURQNECASA-O

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

439924 CHEMBL438497 DB14933

RNA-SM complexes

PDB code Deposition date Reference publication
8hb3 Oct. 27, 2022 Peng Xuemei, Liao Wenjian, Lin Xiaowei, Lilley David M J, Huang Lin. . Crystal structures of the NAD+-II riboswitch reveal two distinct ligand-binding pockets Nucleic Acids Research
8hb3 Oct. 27, 2022 Peng Xuemei, Liao Wenjian, Lin Xiaowei, Lilley David M J, Huang Lin. . Crystal structures of the NAD+-II riboswitch reveal two distinct ligand-binding pockets Nucleic Acids Research

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 255.10 g/mol
HBA 5
HBD 4
HBA + HBD
AlogP -2.32
TPSA 116.89
RB 3

Radar chart