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Harnessing RIBOnucleic acid - Small molecules Structures

Compound DX4

Identifiers

  • Canonical SMILES: 
    NC1=Nc2[nH]cnc2C(=S)N1
  • IUPAC name: 
    2-amino-1,9-dihydro-6H-purine-6-thione
  • InChi: 
    InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
  • InChiKey: 
    WYWHKKSPHMUBEB-UHFFFAOYSA-N
  • SMARTS: 
    [#7]-[#6]1:[#7]:[#6]2:[#7]:[#6]:[#7]:[#6]:2:[#6](=[#16]):[#7]:1

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 2723601 ChEMBL Logo CHEMBL727 PDB Logo DX4 DrugBank Logo DB00352

RNA-SM complexes

PDB code Deposition date Reference publication
3rkf April 18, 2011 Buck Janina, Wacker Anna, Warkentin Eberhart, Wöhnert Jens, Wirmer-Bartoschek Julia, Schwalbe Harald. 2011. Influence of ground-state structure and Mg 2+ binding on folding kinetics of the guanine-sensing riboswitch aptamer domain Nucleic Acids Research
3rkf April 18, 2011 Buck Janina, Wacker Anna, Warkentin Eberhart, Wöhnert Jens, Wirmer-Bartoschek Julia, Schwalbe Harald. 2011. Influence of ground-state structure and Mg 2+ binding on folding kinetics of the guanine-sensing riboswitch aptamer domain Nucleic Acids Research
3rkf April 18, 2011 Buck Janina, Wacker Anna, Warkentin Eberhart, Wöhnert Jens, Wirmer-Bartoschek Julia, Schwalbe Harald. 2011. Influence of ground-state structure and Mg 2+ binding on folding kinetics of the guanine-sensing riboswitch aptamer domain Nucleic Acids Research
3rkf April 18, 2011 Buck Janina, Wacker Anna, Warkentin Eberhart, Wöhnert Jens, Wirmer-Bartoschek Julia, Schwalbe Harald. 2011. Influence of ground-state structure and Mg 2+ binding on folding kinetics of the guanine-sensing riboswitch aptamer domain Nucleic Acids Research

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 167.03 g/mol
HBA 4
HBD 3
HBA + HBD
AlogP 0.60
TPSA 83.38
RB 0

Radar chart