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Harnessing RIBOnucleic acid - Small molecules Structures

Compound FSJ

Identifiers

  • Canonical SMILES: 
    CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(=CC[C@H]3N)CF)[C@@H]2O
  • IUPAC name: 
    (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(fluoromethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside
  • InChi: 
    InChI=1S/C19H35FN4O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,21-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1
  • InChiKey: 
    WYTHUXIFAFNYLB-YFMIWBNJSA-N
  • SMARTS: 
    [#6]-[#7]-[#6@@H]1-[#6@@H](-[#8])-[#6@H](-[#8]-[#6]-[#6@]-1(-[#6])-[#8])-[#8]-[#6@H]1-[#6@H](-[#7])-[#6]-[#6@H](-[#7])-[#6@@H](-[#8]-[#6@H]2-[#8]-[#6](=[#6]-[#6]-[#6@H]-2-[#7])-[#6]-[#9])-[#6@@H]-1-[#8]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 134129097 PDB Logo FSJ

RNA-SM complexes

PDB code Deposition date Reference publication
5z1h Dec. 26, 2017 Kanazawa Hiroki, Saavedra Oscar M., Maianti Juan Pablo, Young Simon A., Izquierdo Luis, Smith Terry K., Hanessian Stephen, Kondo Jiro. 2018. Structure‐Based Design of a Eukaryote‐Selective Antiprotozoal Fluorinated Aminoglycoside ChemMedChem
5z1i Dec. 26, 2017 Kanazawa Hiroki, Saavedra Oscar M., Maianti Juan Pablo, Young Simon A., Izquierdo Luis, Smith Terry K., Hanessian Stephen, Kondo Jiro. 2018. Structure‐Based Design of a Eukaryote‐Selective Antiprotozoal Fluorinated Aminoglycoside ChemMedChem

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 450.25 g/mol
HBA 11
HBD 7
HBA + HBD
AlogP -2.84
TPSA 187.70
RB 6

Radar chart