HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound 84T

Identifiers

  • Canonical SMILES: 
    CC(C)[C@@H](O)[C@H](O)C(=O)N[P](O)(=O)OC[C@@H]1C[C@H](O)[C@@H](O1)n2cnc3c(N)ncnc23
  • IUPAC name: 
    [(2S,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxytetrahydrofuran-2-yl]methyl hydrogen (S)-[(2S,3R)-2,3-dihydroxy-4-methylpentanoyl]phosphoramidate (non-preferred name)
  • InChi: 
    InChI=1S/C16H25N6O8P/c1-7(2)11(24)12(25)15(26)21-31(27,28)29-4-8-3-9(23)16(30-8)22-6-20-10-13(17)18-5-19-14(10)22/h5-9,11-12,16,23-25H,3-4H2,1-2H3,(H2,17,18,19)(H2,21,26,27,28)/t8-,9-,11+,12-,16+/m0/s1
  • InChiKey: 
    KHSKVNAFZAVNFC-UVIICUSPSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

11070561

RNA-SM complexes

PDB code Deposition date Reference publication
3zgz Dec. 19, 2012 Chopra Shaileja, Palencia Andrés, Virus Cornelia, Tripathy Ashutosh, Temple Brenda R., Velazquez-Campoy Adrian, Cusack Stephen, Reader John S.. . Plant tumour biocontrol agent employs a tRNA-dependent mechanism to inhibit leucyl-tRNA synthetase Nature Communications
3zgz Dec. 19, 2012 Chopra Shaileja, Palencia Andrés, Virus Cornelia, Tripathy Ashutosh, Temple Brenda R., Velazquez-Campoy Adrian, Cusack Stephen, Reader John S.. . Plant tumour biocontrol agent employs a tRNA-dependent mechanism to inhibit leucyl-tRNA synthetase Nature Communications

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 460.15 g/mol
HBA 11
HBD 6
HBA + HBD
AlogP -1.33
TPSA 215.17
RB 8

Radar chart