HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound EM1

Identifiers

  • Canonical SMILES: 
    CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3N(CCCCn4cc(nn4)c5cccc(N)c5)C(=O)O[C@]13C)OC
  • IUPAC name: 
    (3aS,4R,7S,9R,10R,11R,13R,15R,15aR)-1-{4-[4-(3-aminophenyl)-1H-1,2,3-triazol-1-yl]butyl}-4-ethyl-7-fluoro-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxotetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-10-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside
  • InChi: 
    InChI=1S/C43H65FN6O10/c1-12-32-43(8)35(50(40(55)60-43)19-14-13-18-49-23-30(46-47-49)28-16-15-17-29(45)21-28)26(4)33(51)24(2)22-41(6,56-11)37(27(5)36(53)42(7,44)39(54)58-32)59-38-34(52)31(48(9)10)20-25(3)57-38/h15-17,21,23-27,31-32,34-35,37-38,52H,12-14,18-20,22,45H2,1-11H3/t24-,25-,26+,27+,31+,32-,34-,35-,37-,38+,41-,42+,43-/m1/s1
  • InChiKey: 
    IXXFZUPTQVDPPK-ZAWHAJPISA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

25242512 CHEMBL1232510 DB09308

RNA-SM complexes

PDB code Deposition date Reference publication
4www Nov. 12, 2014 Llano-Sotelo Beatriz, Dunkle Jack, Klepacki Dorota, Zhang Wen, Fernandes Prabhavathi, Cate Jamie H. D., Mankin Alexander S.. . Binding and Action of CEM-101, a New Fluoroketolide Antibiotic That Inhibits Protein Synthesis Antimicrobial Agents and Chemotherapy
8e3o Aug. 17, 2022
9qeg March 10, 2025 Rivalta André, Fedorenko Aliza, Le Scornet Alexandre, Thompson Sophie, Halfon Yehuda, Breiner Goldstein Elinor, Çavdaroglu Sude, Melenitzky Tal, Hiregange Disha-Gajanan, Zimmerman Ella, Bashan Anat, Yap Mee-Ngan Frances, Yonath Ada. . Structural studies on ribosomes of differentially macrolide-resistant Staphylococcus aureus strains Life Science Alliance
9qeh March 10, 2025 Rivalta André, Fedorenko Aliza, Le Scornet Alexandre, Thompson Sophie, Halfon Yehuda, Breiner Goldstein Elinor, Çavdaroglu Sude, Melenitzky Tal, Hiregange Disha-Gajanan, Zimmerman Ella, Bashan Anat, Yap Mee-Ngan Frances, Yonath Ada. . Structural studies on ribosomes of differentially macrolide-resistant Staphylococcus aureus strains Life Science Alliance

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 844.48 g/mol
HBA 14
HBD 2
HBA + HBD
AlogP 4.60
TPSA 197.87
RB 11

Radar chart