HARIBOSS

Harnessing RIBOnucleic acid – Small molecules Structures


Compound CLY

Identifiers

  • Canonical SMILES:
    CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O
  • IUPAC name:
    methyl 7-chloro-6,7,8-trideoxy-6-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}-1-thio-L-threo-alpha-D-galacto-octopyranoside
  • InChi:
    InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1
  • InChiKey:
    KDLRVYVGXIQJDK-AWPVFWJPSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links


446598

CHEMBL1753

DB01190

RNA-SM complexes

PDB code Deposition date Reference publication
1jzx Sept. 17, 2001 Schlünzen Frank, Zarivach Raz, Harms Jörg, Bashan Anat, Tocilj Ante, Albrecht Renate, Yonath Ada, Franceschi François. . Structural basis for the interaction of antibiotics with the peptidyl transferase centre in eubacteria Nature
1yjn Jan. 14, 2005 Tu Daqi, Blaha Gregor, Moore Peter B., Steitz Thomas A.. . Structures of MLSBK Antibiotics Bound to Mutated Large Ribosomal Subunits Provide a Structural Explanation for Resistance Cell
4v7v Aug. 16, 2010 Dunkle Jack A., Xiong Liqun, Mankin Alexander S., Cate Jamie H. D.. . Structures of the <i>Escherichia coli</i> ribosome with antibiotics bound near the peptidyl transferase center explain spectra of drug action Proceedings of the National Academy of Sciences

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 424.18 g/mol
HBA 7
HBD 4
HBA + HBD
AlogP 0.39
TPSA 102.26
RB 7

Radar chart