HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound YAT

Identifiers

  • Canonical SMILES: 
    CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(OC)c(OC)cc45
  • IUPAC name: 
    (5S)-6',7',10,11-tetramethoxyemetan
  • InChi: 
    InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
  • InChiKey: 
    AUVVAXYIELKVAI-CKBKHPSWSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

10219 CHEMBL50588 DB13393

RNA-SM complexes

PDB code Deposition date Reference publication
8fvy Jan. 20, 2023 Eiler Daniel R., Wimberly Brian T., Bilodeau Danielle Y., Taliaferro J. Matthew, Reigan Philip, Rissland Olivia S., Kieft Jeffrey S.. . The Giardia lamblia ribosome structure reveals divergence in several biological pathways and the mode of emetine function Structure
8g4i Feb. 9, 2023 Eiler Daniel R., Wimberly Brian T., Bilodeau Danielle Y., Taliaferro J. Matthew, Reigan Philip, Rissland Olivia S., Kieft Jeffrey S.. . The Giardia lamblia ribosome structure reveals divergence in several biological pathways and the mode of emetine function Structure
8g4s Feb. 10, 2023 Eiler Daniel R., Wimberly Brian T., Bilodeau Danielle Y., Taliaferro J. Matthew, Reigan Philip, Rissland Olivia S., Kieft Jeffrey S.. . The Giardia lamblia ribosome structure reveals divergence in several biological pathways and the mode of emetine function Structure

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 480.30 g/mol
HBA 6
HBD 1
HBA + HBD
AlogP 4.94
TPSA 52.19
RB 7

Radar chart