HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound GMI

Identifiers

  • Canonical SMILES: 
    Cc1ncc(C[n+]2csc(CCO[P](O)(=O)C[P](O)(O)=O)c2C)c(N)n1
  • IUPAC name: 
    3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonomethyl)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
  • InChi: 
    InChI=1S/C13H20N4O6P2S/c1-9-12(3-4-23-25(21,22)8-24(18,19)20)26-7-17(9)6-11-5-15-10(2)16-13(11)14/h5,7H,3-4,6,8H2,1-2H3,(H4-,14,15,16,18,19,20,21,22)/p+1
  • InChiKey: 
    NSFCGDWNWBEOER-UHFFFAOYSA-O

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

11258725

RNA-SM complexes

PDB code Deposition date Reference publication
7tdb Dec. 30, 2021 Zeller Meredith J., Nuthanakanti Ashok, Li Kelin, Aubé Jeffrey, Serganov Alexander, Weeks Kevin M.. . Subsite Ligand Recognition and Cooperativity in the TPP Riboswitch: Implications for Fragment-Linking in RNA Ligand Discovery ACS Chemical Biology
7tdc Dec. 30, 2021 Zeller Meredith J., Nuthanakanti Ashok, Li Kelin, Aubé Jeffrey, Serganov Alexander, Weeks Kevin M.. . Subsite Ligand Recognition and Cooperativity in the TPP Riboswitch: Implications for Fragment-Linking in RNA Ligand Discovery ACS Chemical Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 423.07 g/mol
HBA 7
HBD 4
HBA + HBD
AlogP 0.95
TPSA 159.74
RB 8

Radar chart