HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound MTA

Identifiers

  • Canonical SMILES: 
    CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
  • IUPAC name: 
    5'-S-methyl-5'-thioadenosine
  • InChi: 
    InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
  • InChiKey: 
    WUUGFSXJNOTRMR-IOSLPCCCSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

439176 CHEMBL277041 DB02282

RNA-SM complexes

PDB code Deposition date Reference publication
6ymk April 8, 2020 Huang Lin, Liao Ting-Wei, Wang Jia, Ha Taekjip, Lilley David M J. . Crystal structure and ligand-induced folding of the SAM/SAH riboswitch Nucleic Acids Research
6ymk April 8, 2020 Huang Lin, Liao Ting-Wei, Wang Jia, Ha Taekjip, Lilley David M J. . Crystal structure and ligand-induced folding of the SAM/SAH riboswitch Nucleic Acids Research
6ymk April 8, 2020 Huang Lin, Liao Ting-Wei, Wang Jia, Ha Taekjip, Lilley David M J. . Crystal structure and ligand-induced folding of the SAM/SAH riboswitch Nucleic Acids Research

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 297.09 g/mol
HBA 9
HBD 3
HBA + HBD
AlogP -0.61
TPSA 119.31
RB 3

Radar chart