HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound JS6

Identifiers

  • Canonical SMILES: 
    NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N)[C@@H]2OCCNCCc5ccccc5)[C@H](N)[C@@H](O)[C@@H]1O
  • IUPAC name: 
    (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-2-O-{2-[(2-phenylethyl)amino]ethyl}-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside
  • InChi: 
    InChI=1S/C33H58N6O14/c34-11-17-23(43)25(45)20(37)31(48-17)52-28-19(13-41)50-33(30(28)47-9-8-39-7-6-14-4-2-1-3-5-14)53-29-22(42)15(35)10-16(36)27(29)51-32-21(38)26(46)24(44)18(12-40)49-32/h1-5,15-33,39-46H,6-13,34-38H2/t15-,16+,17+,18-,19-,20-,21-,22+,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+/m1/s1
  • InChiKey: 
    RYWOYAQAVIFICV-KWRLVFCDSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

16124480 CHEMBL389421

RNA-SM complexes

PDB code Deposition date Reference publication
3s4p May 20, 2011 Szychowski Janek, Kondo Jiro, Zahr Omar, Auclair Karine, Westhof Eric, Hanessian Stephen, Keillor Jeffrey W.. . Inhibition of Aminoglycoside‐Deactivating Enzymes APH(3′)‐IIIa and AAC(6′)‐Ii by Amphiphilic Paromomycin O2′′‐Ether Analogues ChemMedChem
3s4p May 20, 2011 Szychowski Janek, Kondo Jiro, Zahr Omar, Auclair Karine, Westhof Eric, Hanessian Stephen, Keillor Jeffrey W.. . Inhibition of Aminoglycoside‐Deactivating Enzymes APH(3′)‐IIIa and AAC(6′)‐Ii by Amphiphilic Paromomycin O2′′‐Ether Analogues ChemMedChem

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 762.40 g/mol
HBA 20
HBD 13
HBA + HBD
AlogP -7.01
TPSA 348.35
RB 16

Radar chart