HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound FXT

Identifiers

  • Canonical SMILES:
    NC(=N)NCCCCCNC(N)=N
  • InChi:
    InChI=1S/C7H18N6/c8-6(9)12-4-2-1-3-5-13-7(10)11/h1-5H2,(H4,8,9,12)(H4,10,11,13)
  • InChiKey:
    FIHKQNOFFQZHRM-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

RNA-SM complexes

PDB code Deposition date Reference publication
6hc5 Aug. 14, 2018 Huang Lin, Wang Jia, Wilson Timothy J., Lilley David M.J.. . Structure-guided design of a high-affinity ligand for a riboswitch RNA

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 186.16 g/mol
HBA 2
HBD 6
HBA + HBD
AlogP -0.88
TPSA 123.80
RB 6

Radar chart