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Harnessing RIBOnucleic acid - Small molecules Structures

Compound G5B

Identifiers

  • Canonical SMILES: 
    CC1(C)[C@H](Cl)[C@@H](Cl)C[C@]2(C)[C@@H](C[C@H](O)[C@H]3CC(=O)NC3=O)C(=C)CC[C@@H]12
  • InChi: 
    InChI=1S/C20H29Cl2NO3/c1-10-5-6-15-19(2,3)17(22)13(21)9-20(15,4)12(10)8-14(24)11-7-16(25)23-18(11)26/h11-15,17,24H,1,5-9H2,2-4H3,(H,23,25,26)/t11-,12+,13+,14+,15+,17-,20-/m1/s1
  • InChiKey: 
    PPKXULKLJJFMKB-RHKPTJIRSA-N
  • SMARTS: 
    [#6]-[#6]1(-[#6])-[#6@H](-[#17])-[#6@@H](-[#17])-[#6]-[#6@]2(-[#6])-[#6@@H](-[#6]-[#6@H](-[#8])-[#6@H]3-[#6]-[#6](=[#8])-[#7]-[#6]-3=[#8])-[#6](=[#6])-[#6]-[#6]-[#6@@H]-1-2

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 127054631 PDB Logo G5B

RNA-SM complexes

PDB code Deposition date Reference publication
6hhq Aug. 28, 2018 Pellegrino Simone, Meyer Mélanie, Könst Zef A, Holm Mikael, Voora Vamsee K, Kashinskaya Daniya, Zanette Camila, Mobley David L, Yusupova Gulnara, Vanderwal Chris D, Blanchard Scott C, Yusupov Marat. 2019. Understanding the role of intermolecular interactions between lissoclimides and the eukaryotic ribosome Nucleic Acids Research
6hhq Aug. 28, 2018 Pellegrino Simone, Meyer Mélanie, Könst Zef A, Holm Mikael, Voora Vamsee K, Kashinskaya Daniya, Zanette Camila, Mobley David L, Yusupova Gulnara, Vanderwal Chris D, Blanchard Scott C, Yusupov Marat. 2019. Understanding the role of intermolecular interactions between lissoclimides and the eukaryotic ribosome Nucleic Acids Research

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 401.15 g/mol
HBA 3
HBD 2
HBA + HBD
AlogP 3.63
TPSA 66.40
RB 3

Radar chart