HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound CNY

Identifiers

  • Canonical SMILES: 
    NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H]3O[C@@H]2CN[C@@H]4[C@@H](O)[C@H](O)[C@@H](CN)O[C@@H]4O[C@@H]5[C@@H](N)C[C@@H](N)[C@H](O)[C@H]5O3)[C@H](N)[C@@H](O)[C@@H]1O
  • IUPAC name: 
    (2R,3S,4R,4aR,7R,8S,9R,10S,11aR,12S,13R,15S,15aR,16aR)-13,15-diamino-2-(aminomethyl)-3,4,9,12-tetrahydroxyhexadecahydro-2H-7,10-epoxypyrano[2,3-b][1,10,4]benzodioxazacyclododecin-8-yl 2,6-diamino-2,6-dideoxy-beta-L-idopyranoside
  • InChi: 
    InChI=1S/C23H44N6O12/c24-2-7-13(31)15(33)10(28)21(36-7)40-19-9-4-29-11-16(34)14(32)8(3-25)37-22(11)39-18-6(27)1-5(26)12(30)20(18)41-23(38-9)17(19)35/h5-23,29-35H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1
  • InChiKey: 
    DXIORKRGAWCDSD-LSWIJEOBSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

5287961 DB00994

RNA-SM complexes

PDB code Deposition date Reference publication
1zz5 June 13, 2005 Zhao Fang, Zhao Qiang, Blount Kenneth F., Han Qing, Tor Yitzhak, Hermann Thomas. . Molecular Recognition of RNA by Neomycin and a Restricted Neomycin Derivative Angewandte Chemie International Edition
1zz5 June 13, 2005 Zhao Fang, Zhao Qiang, Blount Kenneth F., Han Qing, Tor Yitzhak, Hermann Thomas. . Molecular Recognition of RNA by Neomycin and a Restricted Neomycin Derivative Angewandte Chemie International Edition
1zz5 June 13, 2005 Zhao Fang, Zhao Qiang, Blount Kenneth F., Han Qing, Tor Yitzhak, Hermann Thomas. . Molecular Recognition of RNA by Neomycin and a Restricted Neomycin Derivative Angewandte Chemie International Edition
1zz5 June 13, 2005 Zhao Fang, Zhao Qiang, Blount Kenneth F., Han Qing, Tor Yitzhak, Hermann Thomas. . Molecular Recognition of RNA by Neomycin and a Restricted Neomycin Derivative Angewandte Chemie International Edition

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 596.30 g/mol
HBA 18
HBD 12
HBA + HBD
AlogP -8.24
TPSA 318.89
RB 4

Radar chart