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Harnessing RIBOnucleic acid - Small molecules Structures

Compound N30

Identifiers

  • Canonical SMILES: 
    NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)[C@@H]1O
  • IUPAC name: 
    (1R,2R,3S,4R,6S)-4,6-diamino-2-[(5-amino-5-deoxy-beta-D-ribofuranosyl)oxy]-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside
  • InChi: 
    InChI=1S/C17H34N4O10/c18-2-6-10(24)13(27)17(28-6)31-15-9(23)4(19)1-5(20)14(15)30-16-8(21)12(26)11(25)7(3-22)29-16/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1
  • InChiKey: 
    FNBQIDOUCINBIA-VVPCINPTSA-N
  • SMARTS: 
    [#7]-[#6]-[#6@H]1-[#8]-[#6@@H](-[#8]-[#6@@H]2-[#6@@H](-[#8])-[#6@H](-[#7])-[#6]-[#6@H](-[#7])-[#6@H]-2-[#8]-[#6@H]2-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-2-[#7])-[#6@H](-[#8])-[#6@@H]-1-[#8]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 16750529 ChEMBL Logo CHEMBL474967 PDB Logo N30

RNA-SM complexes

PDB code Deposition date Reference publication
2o3x Dec. 2, 2006 Kondo Jiro, Hainrichson Mariana, Nudelman Igor, Shallom‐Shezifi Dalia, Barbieri Christopher M., Pilch Daniel S., Westhof Eric, Baasov Timor. 2007. 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 454.23 g/mol
HBA 14
HBD 10
HBA + HBD
AlogP -6.65
TPSA 262.38
RB 6

Radar chart