HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound G80

Identifiers

  • Canonical SMILES: 
    C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CSC4CCNCC4
  • IUPAC name: 
    (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl (piperidin-4-ylsulfanyl)acetate
  • InChi: 
    InChI=1S/C27H43NO4S/c1-6-25(4)15-21(32-22(30)16-33-19-9-13-28-14-10-19)26(5)17(2)7-11-27(18(3)24(25)31)12-8-20(29)23(26)27/h6,17-19,21,23-24,28,31H,1,7-16H2,2-5H3/t17-,18+,21-,23+,24+,25-,26+,27+/m1/s1
  • InChiKey: 
    SFYIAMCXYRXIHH-MLOZCSCMSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

16058645 CHEMBL261309

RNA-SM complexes

PDB code Deposition date Reference publication
2ogn Jan. 7, 2007 Davidovich Chen, Bashan Anat, Auerbach-Nevo Tamar, Yaggie Rachel D., Gontarek Richard R., Yonath Ada. . Induced-fit tightens pleuromutilins binding to ribosomes and remote interactions enable their selectivity Proceedings of the National Academy of Sciences

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 477.29 g/mol
HBA 6
HBD 2
HBA + HBD
AlogP 4.38
TPSA 75.63
RB 5

Radar chart