HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound ERY

Identifiers

  • Canonical SMILES: 
    CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
  • IUPAC name: 
    (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione (non-preferred name)
  • InChi: 
    InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
  • InChiKey: 
    ULGZDMOVFRHVEP-RWJQBGPGSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

12560 CHEMBL532 DB00199

RNA-SM complexes

PDB code Deposition date Reference publication
1jzy 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
1yi2 Jan. 11, 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
4wfn Sept. 16, 2014 Wekselman Itai, Zimmerman Ella, Davidovich Chen, Belousoff Matthew, Matzov Donna, Krupkin Miri, Rozenberg Haim, Bashan Anat, Friedlander Gilgi, Kjeldgaard Jette, Ingmer Hanne, Lindahl Lasse, Zengel Janice M., Yonath Ada. . The Ribosomal Protein uL22 Modulates the Shape of the Protein Exit Tunnel Structure
6s0x June 18, 2019 Halfon Yehuda, Matzov Donna, Eyal Zohar, Bashan Anat, Zimmerman Ella, Kjeldgaard Jette, Ingmer Hanne, Yonath Ada. . Exit tunnel modulation as resistance mechanism of S. aureus erythromycin resistant mutant Scientific Reports

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 733.46 g/mol
HBA 14
HBD 5
HBA + HBD
AlogP 1.79
TPSA 193.91
RB 7

Radar chart