HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound 3V6

Identifiers

  • Canonical SMILES: 
    C[C@H](N)C(=O)N[C@@H]1[C@@H]2[C@@H](O)[C@H](C)CC(=C2C(=O)O[C@]1(C)C(Cl)Cl)O
  • IUPAC name: 
    N-[(3S,4R,4aR,5S,6R)-3-(dichloromethyl)-5,8-dihydroxy-3,6-dimethyl-1-oxo-3,4,4a,5,6,7-hexahydro-1H-isochromen-4-yl]-L-alaninamide
  • InChi: 
    InChI=1S/C15H22Cl2N2O5/c1-5-4-7(20)8-9(10(5)21)11(19-12(22)6(2)18)15(3,14(16)17)24-13(8)23/h5-6,9-11,14,20-21H,4,18H2,1-3H3,(H,19,22)/t5-,6+,9+,10+,11-,15+/m1/s1
  • InChiKey: 
    RREHSYIRMHYJHY-RQGKCFPDSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

86580389

RNA-SM complexes

PDB code Deposition date Reference publication
4wt8 Oct. 29, 2014 Amunts Alexey, Fiedorczuk Karol, Truong Thao T., Chandler Josephine, Greenberg E. Peter, Ramakrishnan V.. . Bactobolin A Binds to a Site on the 70S Ribosome Distinct from Previously Seen Antibiotics Journal of Molecular Biology
4wt8 Oct. 29, 2014 Amunts Alexey, Fiedorczuk Karol, Truong Thao T., Chandler Josephine, Greenberg E. Peter, Ramakrishnan V.. . Bactobolin A Binds to a Site on the 70S Ribosome Distinct from Previously Seen Antibiotics Journal of Molecular Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 381.25 g/mol
HBA not available
HBD not available
HBA + HBD
AlogP not available
TPSA not available
RB not available

Radar chart