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Harnessing RIBOnucleic acid - Small molecules Structures

Compound W5Y

Identifiers

  • Canonical SMILES: 
    N[C@@H](Cc1ccccc1)C(=O)N[S](=O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
  • IUPAC name: 
    5'-O-(L-phenylalanylsulfamoyl)adenosine
  • InChi: 
    InChI=1S/C19H23N7O7S/c20-11(6-10-4-2-1-3-5-10)18(29)25-34(30,31)32-7-12-14(27)15(28)19(33-12)26-9-24-13-16(21)22-8-23-17(13)26/h1-5,8-9,11-12,14-15,19,27-28H,6-7,20H2,(H,25,29)(H2,21,22,23)/t11-,12+,14+,15+,19+/m0/s1
  • InChiKey: 
    QGOJGCAOMCBQFJ-QTOWJTHWSA-N
  • SMARTS: 
    [#7]-[#6@@H](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#7]-[#16](=[#8])(=[#8])-[#8]-[#6]-[#6@H]1-[#8]-[#6@H](-[#6@H](-[#8])-[#6@@H]-1-[#8])-[#7]1:[#6]:[#7]:[#6]2:[#6](-[#7]):[#7]:[#6]:[#7]:[#6]:1:2

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 11225648 ChEMBL Logo CHEMBL1162053 PDB Logo W5Y

RNA-SM complexes

PDB code Deposition date Reference publication
7k98 Sept. 28, 2020 Michalska Karolina, Jedrzejczak Robert, Wower Jacek, Chang Changsoo, Baragaña Beatriz, Gilbert Ian H, Forte Barbara, Joachimiak Andrzej. 2021. Mycobacterium tuberculosis Phe-tRNA synthetase: structural insights into tRNA recognition and aminoacylation Nucleic Acids Research
7k98 Sept. 28, 2020 Michalska Karolina, Jedrzejczak Robert, Wower Jacek, Chang Changsoo, Baragaña Beatriz, Gilbert Ian H, Forte Barbara, Joachimiak Andrzej. 2021. Mycobacterium tuberculosis Phe-tRNA synthetase: structural insights into tRNA recognition and aminoacylation Nucleic Acids Research

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 493.14 g/mol
HBA 12
HBD 5
HBA + HBD
AlogP -2.03
TPSA 217.80
RB 8

Radar chart