HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound ZBA

Identifiers

  • Canonical SMILES: 
    CC(=C)CC(=O)O[C@H]1C[C@@]2(COC(C)=O)[C@H](O[C@@H]3[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]34CO4)C=C1C
  • IUPAC name: 
    (3alpha,4alpha,8beta,11beta)-4,15-bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbut-3-enoate
  • InChi: 
    InChI=1S/C24H32O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,16-17,19-21,28H,1,7,9-11H2,2-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1
  • InChiKey: 
    JESYGVLQSIZOBZ-QYWOHJEZSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

49867896

RNA-SM complexes

PDB code Deposition date Reference publication
4u6f July 28, 2014 Garreau de Loubresse Nicolas, Prokhorova Irina, Holtkamp Wolf, Rodnina Marina V., Yusupova Gulnara, Yusupov Marat. . Structural basis for the inhibition of the eukaryotic ribosome Nature
4u6f July 28, 2014 Garreau de Loubresse Nicolas, Prokhorova Irina, Holtkamp Wolf, Rodnina Marina V., Yusupova Gulnara, Yusupov Marat. . Structural basis for the inhibition of the eukaryotic ribosome Nature

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 464.21 g/mol
HBA 9
HBD 1
HBA + HBD
AlogP 1.61
TPSA 120.89
RB 6

Radar chart