HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound G34

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)CS[C@H]4C[C@@H]5CC[C@H](C4)N5C
  • 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 {[(3-exo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]sulfanyl}acetate
  • InChi: 
    InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29+,30+/m1/s1
  • InChiKey: 
    STZYTFJPGGDRJD-NHUWBDDWSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

RNA-SM complexes

PDB code Deposition date Reference publication
2ogo 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
8ceu Feb. 2, 2023 Paternoga Helge, Crowe-McAuliffe Caillan, Bock Lars V., Koller Timm O., Morici Martino, Beckert Bertrand, Myasnikov Alexander G., Grubmüller Helmut, Nováček Jiří, Wilson Daniel N.. . Structural conservation of antibiotic interaction with ribosomes Nature Structural & Molecular Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 517.32 g/mol
HBA 6
HBD 1
HBA + HBD
AlogP 5.25
TPSA 66.84
RB 5

Radar chart