HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound DSH

Identifiers

  • Canonical SMILES: 
    NCCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
  • IUPAC name: 
    5'-S-(3-aminopropyl)-5'-thioadenosine
  • InChi: 
    InChI=1S/C13H20N6O3S/c14-2-1-3-23-4-7-9(20)10(21)13(22-7)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13,20-21H,1-4,14H2,(H2,15,16,17)/t7-,9-,10-,13-/m1/s1
  • InChiKey: 
    FUSRAALGPJJIRO-QYVSTXNMSA-N
  • SMARTS: 
    [#7]-[#6]-[#6]-[#6]-[#16]-[#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

171251 CHEMBL538693

RNA-SM complexes

PDB code Deposition date Reference publication
6yml 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
6yml 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 340.13 g/mol
HBA 9
HBD 4
HBA + HBD
AlogP -0.89
TPSA 145.33
RB 6

Radar chart