HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound N30

Identifiers

  • Canonical SMILES: 
    NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)[C@@H]1O
  • IUPAC name: 
    (1R,2R,3S,4R,6S)-4,6-diamino-2-[(5-amino-5-deoxy-beta-D-ribofuranosyl)oxy]-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside
  • InChi: 
    InChI=1S/C17H34N4O10/c18-2-6-10(24)13(27)17(28-6)31-15-9(23)4(19)1-5(20)14(15)30-16-8(21)12(26)11(25)7(3-22)29-16/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1
  • InChiKey: 
    FNBQIDOUCINBIA-VVPCINPTSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

16750529 CHEMBL474967

RNA-SM complexes

PDB code Deposition date Reference publication
2o3x Dec. 2, 2006 Kondo Jiro, Hainrichson Mariana, Nudelman Igor, Shallom‐Shezifi Dalia, Barbieri Christopher M., Pilch Daniel S., Westhof Eric, Baasov Timor. . Differential Selectivity of Natural and Synthetic Aminoglycosides towards the Eukaryotic and Prokaryotic Decoding A Sites ChemBioChem

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 454.23 g/mol
HBA 14
HBD 10
HBA + HBD
AlogP -6.65
TPSA 262.38
RB 6

Radar chart