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Harnessing RIBOnucleic acid - Small molecules Structures

Compound A1B76

Identifiers

  • Canonical SMILES: 
    COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(=O)NCc3cccc(F)c3)cc1
  • IUPAC name: 
    (2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl [(3-fluorophenyl)methyl]carbamate
  • InChi: 
    InChI=1S/C20H23FN2O4/c1-26-16-7-5-13(6-8-16)10-17-19(18(24)12-22-17)27-20(25)23-11-14-3-2-4-15(21)9-14/h2-9,17-19,22,24H,10-12H2,1H3,(H,23,25)/t17-,18+,19+/m1/s1
  • InChiKey: 
    BFWNRLSHJYFEKF-QYZOEREBSA-N
  • SMARTS: 
    [#6]-[#8]-[#6]1:[#6]:[#6]:[#6](-[#6]-[#6@H]2-[#7]-[#6]-[#6@H](-[#8])-[#6@H]-2-[#8]-[#6](=[#8])-[#7]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6](-[#9]):[#6]:2):[#6]:[#6]:1

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 176242116 PDB Logo A1B76

RNA-SM complexes

PDB code Deposition date Reference publication
9o3y April 7, 2025 Diamond Paige D., Sauer Paul V., Holm Mikael, Swanson-Swett Canessa J., Ferguson Lucas, Bratset Natalie M., Wienker Grant W., Sim Justin Seiwert, Adams Hailey K., Kenner Lillian, Meyers Margot, Gygi David, Könst Zef A., Bahmanyar Sogole Sami, Hamann Lawrence G., Schuller Anthony P.. 2026. Context-dependent translation inhibition as a cancer therapeutic modality Nature Communications

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 374.16 g/mol
HBA 5
HBD 3
HBA + HBD
AlogP 2.01
TPSA 79.82
RB 6

Radar chart