HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound CTY

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)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC
  • 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-12,13-dihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-7-methoxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione (non-preferred name)
  • InChi: 
    InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
  • InChiKey: 
    AGOYDEPGAOXOCK-KCBOHYOISA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

84029 CHEMBL1741 DB01211

RNA-SM complexes

PDB code Deposition date Reference publication
1j5a March 6, 2002 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

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 747.48 g/mol
HBA 14
HBD 4
HBA + HBD
AlogP 2.44
TPSA 182.91
RB 8

Radar chart