HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound KAN

Identifiers

  • Canonical SMILES: 
    NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
  • IUPAC name: 
    (1S,2R,3R,4S,6R)-4,6-diamino-3-[(6-amino-6-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside
  • InChi: 
    InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1
  • InChiKey: 
    SBUJHOSQTJFQJX-NOAMYHISSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

6032 CHEMBL1384 DB01172

RNA-SM complexes

PDB code Deposition date Reference publication
2esi Oct. 26, 2005 Francois B.. . Crystal structures of complexes between aminoglycosides and decoding A site oligonucleotides: role of the number of rings and positive charges in the specific binding leading to miscoding Nucleic Acids Research
8ev7 Oct. 19, 2022 Seely Savannah M., Parajuli Narayan P., De Tarafder Arindam, Ge Xueliang, Sanyal Suparna, Gagnon Matthieu G.. . Molecular basis of the pleiotropic effects by the antibiotic amikacin on the ribosome Nature Communications
8ev7 Oct. 19, 2022 Seely Savannah M., Parajuli Narayan P., De Tarafder Arindam, Ge Xueliang, Sanyal Suparna, Gagnon Matthieu G.. . Molecular basis of the pleiotropic effects by the antibiotic amikacin on the ribosome Nature Communications
8ev7 Oct. 19, 2022 Seely Savannah M., Parajuli Narayan P., De Tarafder Arindam, Ge Xueliang, Sanyal Suparna, Gagnon Matthieu G.. . Molecular basis of the pleiotropic effects by the antibiotic amikacin on the ribosome Nature Communications
8ev7 Oct. 19, 2022 Seely Savannah M., Parajuli Narayan P., De Tarafder Arindam, Ge Xueliang, Sanyal Suparna, Gagnon Matthieu G.. . Molecular basis of the pleiotropic effects by the antibiotic amikacin on the ribosome Nature Communications
8ev7 Oct. 19, 2022 Seely Savannah M., Parajuli Narayan P., De Tarafder Arindam, Ge Xueliang, Sanyal Suparna, Gagnon Matthieu G.. . Molecular basis of the pleiotropic effects by the antibiotic amikacin on the ribosome Nature Communications
8ev7 Oct. 19, 2022 Seely Savannah M., Parajuli Narayan P., De Tarafder Arindam, Ge Xueliang, Sanyal Suparna, Gagnon Matthieu G.. . Molecular basis of the pleiotropic effects by the antibiotic amikacin on the ribosome Nature Communications

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 484.24 g/mol
HBA 15
HBD 11
HBA + HBD
AlogP -7.29
TPSA 282.61
RB 6

Radar chart