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HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound WUX

Identifiers

  • Canonical SMILES: 
    C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]4[C@@H]([C@H](C[C@]34C)OC(C)=O)[C@H](CCCC5CCCC5)C(O)=O
  • InChi: 
    InChI=1S/C33H54O6/c1-19-23-13-16-32(4)29(31(23,3)15-14-25(19)35)26(36)17-24-28(27(39-20(2)34)18-33(24,32)5)22(30(37)38)12-8-11-21-9-6-7-10-21/h19,21-29,35-36H,6-18H2,1-5H3,(H,37,38)/t19-,22-,23-,24-,25+,26+,27-,28-,29-,31-,32-,33-/m0/s1
  • InChiKey: 
    HKTRXHLPFUKYDU-VDIKIJNFSA-N
  • SMARTS: 
    [#6]-[#6@@H]1-[#6@H](-[#8])-[#6]-[#6]-[#6@@]2(-[#6])-[#6@H]-1-[#6]-[#6]-[#6@@]1(-[#6])-[#6@H]-2-[#6@H](-[#8])-[#6]-[#6@H]2-[#6@@H](-[#6@H](-[#6]-[#6@]-1-2-[#6])-[#8]-[#6](-[#6])=[#8])-[#6@H](-[#6]-[#6]-[#6]-[#6]1-[#6]-[#6]-[#6]-[#6]-1)-[#6](-[#8])=[#8]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PDB Logo WUX

RNA-SM complexes

PDB code Deposition date Reference publication
8p2f May 16, 2023 González-López Adrián, Larsson Daniel S. D., Koripella Ravi Kiran, Cain Brett N., Chavez Martin Garcia, Hergenrother Paul J., Sanyal Suparna, Selmer Maria. 2024. Structures of the Staphylococcus aureus ribosome inhibited by fusidic acid and fusidic acid cyclopentane Scientific Reports
8p2g May 16, 2023 González-López Adrián, Larsson Daniel S. D., Koripella Ravi Kiran, Cain Brett N., Chavez Martin Garcia, Hergenrother Paul J., Sanyal Suparna, Selmer Maria. 2024. Structures of the Staphylococcus aureus ribosome inhibited by fusidic acid and fusidic acid cyclopentane Scientific Reports

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 546.39 g/mol
HBA 5
HBD 3
HBA + HBD
AlogP 6.22
TPSA 104.06
RB 7

Radar chart