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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
  • SMARTS: 
    [#6]-[#6](=[#6])-[#6]-[#6](=[#8])-[#8]-[#6@H]1-[#6]-[#6@@]2(-[#6]-[#8]-[#6](-[#6])=[#8])-[#6@H](-[#8]-[#6@@H]3-[#6@H](-[#8])-[#6@@H](-[#8]-[#6](-[#6])=[#8])-[#6@@]-2(-[#6])-[#6@]-32-[#6]-[#8]-2)-[#6]=[#6]-1-[#6]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 49867896 PDB Logo ZBA

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. 2014. 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. 2014. 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