HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound MUL

Identifiers

  • Canonical SMILES: 
    CCN(CC)CCSCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@@]23CC[C@@H](C)[C@]1(C)[C@@H]2C(=O)CC3
  • 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 {[2-(diethylamino)ethyl]sulfanyl}acetate
  • InChi: 
    InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1
  • InChiKey: 
    UURAUHCOJAIIRQ-QGLSALSOSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

656958 CHEMBL1234521 DB11468

RNA-SM complexes

PDB code Deposition date Reference publication
1xbp Aug. 31, 2004 Schlünzen Frank, Pyetan Erez, Fucini Paola, Yonath Ada, Harms Jörg M.. . Inhibition of peptide bond formation by pleuromutilins: the structure of the 50S ribosomal subunit from Deinococcus radiodurans in complex with tiamulin Molecular Microbiology
3g4s Feb. 4, 2009 Gürel Güliz, Blaha Gregor, Moore Peter B., Steitz Thomas A.. . U2504 Determines the Species Specificity of the A-Site Cleft Antibiotics: Journal of Molecular Biology
8cgv Feb. 6, 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 493.32 g/mol
HBA 6
HBD 1
HBA + HBD
AlogP 4.97
TPSA 66.84
RB 9

Radar chart