HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound 773

Identifiers

  • Canonical SMILES: 
    CC[C@H]1OC(=O)[C@H](C)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]3NC(=O)O[C@]13C)OC\C=C\c4cnc5ccccc5c4
  • IUPAC name: 
    (3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-4-ethyl-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-11-{[(2E)-3-quinolin-3-ylprop-2-en-1-yl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-10-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside
  • InChi: 
    InChI=1S/C42H59N3O10/c1-11-32-42(8)36(44-40(50)55-42)25(4)33(46)23(2)21-41(7,51-18-14-15-28-20-29-16-12-13-17-30(29)43-22-28)37(26(5)34(47)27(6)38(49)53-32)54-39-35(48)31(45(9)10)19-24(3)52-39/h12-17,20,22-27,31-32,35-37,39,48H,11,18-19,21H2,1-10H3,(H,44,50)/b15-14+/t23-,24-,25+,26+,27-,31+,32-,35-,36-,37-,39+,41-,42-/m1/s1
  • InChiKey: 
    PENDGIOBPJLVBT-ONLVEXIXSA-N
  • SMARTS: 
    [#6]-[#6]-[#6@H]1-[#8]-[#6](=[#8])-[#6@H](-[#6])-[#6](=[#8])-[#6@H](-[#6])-[#6@@H](-[#8]-[#6@@H]2-[#8]-[#6@H](-[#6])-[#6]-[#6@@H](-[#6@H]-2-[#8])-[#7](-[#6])-[#6])-[#6@@](-[#6])(-[#6]-[#6@@H](-[#6])-[#6](=[#8])-[#6@H](-[#6])-[#6@H]2-[#7]-[#6](=[#8])-[#8]-[#6@]-1-2-[#6])-[#8]-[#6]/[#6]=[#6]/[#6]1:[#6]:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

447451

RNA-SM complexes

PDB code Deposition date Reference publication
1nwx Feb. 7, 2003 Schlünzen Frank, Harms Jörg M, Franceschi Francois, Hansen Harly A.S, Bartels Heike, Zarivach Raz, Yonath Ada. . Structural Basis for the Antibiotic Activity of Ketolides and Azalides Structure

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 765.42 g/mol
HBA 12
HBD 2
HBA + HBD
AlogP 5.11
TPSA 162.82
RB 8

Radar chart