HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound JS5

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]2OCCNC[C@@H]5CCCNC5)[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-{[(3R)-piperidin-3-ylmethyl]amino}ethyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside
  • InChi: 
    InChI=1S/C31H61N7O14/c32-7-15-21(42)23(44)18(35)29(47-15)51-26-17(11-40)49-31(28(26)46-5-4-38-9-12-2-1-3-37-8-12)52-27-20(41)13(33)6-14(34)25(27)50-30-19(36)24(45)22(43)16(10-39)48-30/h12-31,37-45H,1-11,32-36H2/t12?,13-,14+,15+,16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+/m1/s1
  • InChiKey: 
    AHJDGUQMOYBKDU-NSCPTEJBSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

5459375 CHEMBL376109 DB04718

RNA-SM complexes

PDB code Deposition date Reference publication
2be0 Oct. 21, 2005 François Boris, Szychowski Janek, Adhikari Susanta Sekhar, Pachamuthu Kandasamy, Swayze Eric E., Griffey Richard H., Migawa Michael T., Westhof Eric, Hanessian Stephen. . Antibacterial Aminoglycosides with a Modified Mode of Binding to the Ribosomal‐RNA Decoding Site Angewandte Chemie International Edition
2be0 Oct. 21, 2005 François Boris, Szychowski Janek, Adhikari Susanta Sekhar, Pachamuthu Kandasamy, Swayze Eric E., Griffey Richard H., Migawa Michael T., Westhof Eric, Hanessian Stephen. . Antibacterial Aminoglycosides with a Modified Mode of Binding to the Ribosomal‐RNA Decoding Site Angewandte Chemie International Edition

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 755.43 g/mol
HBA 21
HBD 14
HBA + HBD
AlogP -8.25
TPSA 360.38
RB 15

Radar chart