HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound MES

Identifiers

  • Canonical SMILES: 
    [O-][S](=O)(=O)CC[NH+]1CCOCC1
  • IUPAC name: 
    2-morpholin-4-ium-4-ylethanesulfonate
  • InChi: 
    InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)
  • InChiKey: 
    SXGZJKUKBWWHRA-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

4478249 CHEMBL1234276 DB03814

RNA-SM complexes

PDB code Deposition date Reference publication
4qvi July 15, 2014 Tishchenko Svetlana, Kostareva Olga, Gabdulkhakov Azat, Mikhaylina Alisa, Nikonova Ekaterina, Nevskaya Natalia, Sarskikh Alena, Piendl Wolfgang, Garber Maria, Nikonov Stanislav. . Protein–RNA affinity of ribosomal protein L1 mutants does not correlate with the number of intermolecular interactions Acta Crystallographica Section D Biological Crystallography
6g7z April 6, 2018 Meyer Mélanie, Walbott Hélène, Oliéric Vincent, Kondo Jiro, Costa Maria, Masquida Benoît. . Conformational adaptation of UNCG loops upon crowding RNA
6gyv July 2, 2018 Meyer Mélanie, Nielsen Henrik, Oliéric Vincent, Roblin Pierre, Johansen Steinar D., Westhof Eric, Masquida Benoît. . Speciation of a group I intron into a lariat capping ribozyme Proceedings of the National Academy of Sciences

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 195.06 g/mol
HBA 4
HBD 1
HBA + HBD
AlogP -2.55
TPSA 70.87
RB 3

Radar chart