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Harnessing RIBOnucleic acid - Small molecules Structures

Compound SSA

Identifiers

  • Canonical SMILES: 
    N[C@@H](CO)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
  • IUPAC name: 
    5'-O-(L-serylsulfamoyl)adenosine
  • InChi: 
    InChI=1S/C13H19N7O8S/c14-5(1-21)12(24)19-29(25,26)27-2-6-8(22)9(23)13(28-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
  • InChiKey: 
    HQXFJGONGJPTLZ-YTMOPEAISA-N
  • SMARTS: 
    [#7]-[#6@@H](-[#6]-[#8])-[#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 445736 ChEMBL Logo CHEMBL1163070 PDB Logo SSA DrugBank Logo DB03869

RNA-SM complexes

PDB code Deposition date Reference publication
7u2a Feb. 23, 2022 Kuhle Bernhard, Hirschi Marscha, Doerfel Lili K., Lander Gabriel C., Schimmel Paul. 2022. Structural basis for shape-selective recognition and aminoacylation of a D-armless human mitochondrial tRNA Nature Communications
7u2b Feb. 23, 2022 Kuhle Bernhard, Hirschi Marscha, Doerfel Lili K., Lander Gabriel C., Schimmel Paul. 2022. Structural basis for shape-selective recognition and aminoacylation of a D-armless human mitochondrial tRNA Nature Communications

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 433.10 g/mol
HBA 13
HBD 6
HBA + HBD
AlogP -4.28
TPSA 238.03
RB 7

Radar chart