HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound D2X

Identifiers

  • Canonical SMILES: 
    Cc1ncc(C[n+]2csc(CCO[P@](O)(=O)O[P](O)(O)=O)c2C)c(O)n1
  • IUPAC name: 
    3-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
  • InChi: 
    InChI=1S/C12H17N3O8P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-15(8)6-10-5-13-9(2)14-12(10)16/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,16,17,18,19,20,21)/p+1
  • InChiKey: 
    FBFAORFKQFQJGN-UHFFFAOYSA-O

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

24832040

RNA-SM complexes

PDB code Deposition date Reference publication
3d2x May 9, 2008 Thore Stéphane, Frick Christian, Ban Nenad. . Structural Basis of Thiamine Pyrophosphate Analogues Binding to the Eukaryotic Riboswitch Journal of the American Chemical Society
3d2x May 9, 2008 Thore Stéphane, Frick Christian, Ban Nenad. . Structural Basis of Thiamine Pyrophosphate Analogues Binding to the Eukaryotic Riboswitch Journal of the American Chemical Society

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 426.03 g/mol
HBA 8
HBD 4
HBA + HBD
AlogP 0.97
TPSA 163.18
RB 8

Radar chart