HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound N33

Identifiers

  • Canonical SMILES: 
    N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OCO[C@@H]3[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]3O)[C@H]2N)[C@H](O)[C@H]1O
  • IUPAC name: 
    (2S,3R,4R,5S,6R)-3-amino-4-({[(2S,3R,4R,5S,6R)-3-amino-2-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}methoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diol (non-preferred name)
  • InChi: 
    InChI=1S/C19H38N4O12/c20-5-1-6(21)15(14(29)11(5)26)35-19-10(23)17(13(28)8(3-25)34-19)32-4-31-16-9(22)18(30)33-7(2-24)12(16)27/h5-19,24-30H,1-4,20-23H2/t5-,6+,7-,8-,9-,10-,11+,12-,13-,14-,15-,16-,17-,18+,19-/m1/s1
  • InChiKey: 
    BKAACSMFIQVWGC-LZHQQFSOSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

17749717

RNA-SM complexes

PDB code Deposition date Reference publication
2o3v 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 514.25 g/mol
HBA 16
HBD 11
HBA + HBD
AlogP -7.32
TPSA 291.84
RB 8

Radar chart