HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound K16

Identifiers

  • Canonical SMILES: 
    CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(O)c(OC)cc45
  • InChi: 
    InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1
  • InChiKey: 
    DTGZHCFJNDAHEN-OZEXIGSWSA-N
  • SMARTS: 
    [#6]-[#6]-[#6@H]1-[#6]-[#7]2-[#6]-[#6]-[#6]3:[#6]:[#6](-[#8]-[#6]):[#6](-[#8]-[#6]):[#6]:[#6]:3-[#6@@H]-2-[#6]-[#6@@H]-1-[#6]-[#6@H]1-[#7]-[#6]-[#6]-[#6]2:[#6]:[#6](-[#8]):[#6](-[#8]-[#6]):[#6]:[#6]:2-1

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

442195 CHEMBL255708

RNA-SM complexes

PDB code Deposition date Reference publication
8q5i Aug. 9, 2023 Kolosova O., Zgadzay Y., Stetsenko A., Atamas A., Wu C., Sachs M. S., Jenner L., Guskov A., Yusupov M.. . Structural characterization of cephaeline binding to the eukaryotic ribosome using Cryo-Electron Microscopy Biopolymers and Cell
8q5i Aug. 9, 2023 Kolosova O., Zgadzay Y., Stetsenko A., Atamas A., Wu C., Sachs M. S., Jenner L., Guskov A., Yusupov M.. . Structural characterization of cephaeline binding to the eukaryotic ribosome using Cryo-Electron Microscopy Biopolymers and Cell
8q5i Aug. 9, 2023 Kolosova O., Zgadzay Y., Stetsenko A., Atamas A., Wu C., Sachs M. S., Jenner L., Guskov A., Yusupov M.. . Structural characterization of cephaeline binding to the eukaryotic ribosome using Cryo-Electron Microscopy Biopolymers and Cell

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 466.28 g/mol
HBA 6
HBD 2
HBA + HBD
AlogP 4.64
TPSA 63.19
RB 6

Radar chart