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Harnessing RIBOnucleic acid - Small molecules Structures

Compound X1K

Identifiers

  • Canonical SMILES: 
    CC1(C)CCC[C@]2(C)[C@@H](C[C@H](O)[C@H]3CC(=O)NC3=O)C(=C)[C@@H](O)C[C@@H]12
  • InChi: 
    InChI=1S/C20H31NO4/c1-11-13(9-15(23)12-8-17(24)21-18(12)25)20(4)7-5-6-19(2,3)16(20)10-14(11)22/h12-16,22-23H,1,5-10H2,2-4H3,(H,21,24,25)/t12-,13+,14+,15+,16+,20-/m1/s1
  • InChiKey: 
    PPQGMYUYEYHPEL-ZVZFHZCBSA-N
  • SMARTS: 
    [#6]-[#6]1(-[#6])-[#6]-[#6]-[#6]-[#6@]2(-[#6])-[#6@@H](-[#6]-[#6@H](-[#8])-[#6@H]3-[#6]-[#6](=[#8])-[#7]-[#6]-3=[#8])-[#6](=[#6])-[#6@@H](-[#8])-[#6]-[#6@@H]-1-2

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 21778724 PDB Logo X1K

RNA-SM complexes

PDB code Deposition date Reference publication
8p4v May 23, 2023 Terrosu Salvatore, Nurullina Liliia, Supantanapong Nantamon, Pak Bonnie S., Nguyen Sierra, Holm Mikael, Wu Cheng, Lin Min, Horne David, Sachs Matthew S., Blanchard Scott C., Yusupov Marat, Vanderwal Christopher D.. 2025. Synthesis of Differentially Halogenated Lissoclimide Analogues To Probe Ribosome E-Site Binding ACS Chemical Biology
8p4v May 23, 2023 Terrosu Salvatore, Nurullina Liliia, Supantanapong Nantamon, Pak Bonnie S., Nguyen Sierra, Holm Mikael, Wu Cheng, Lin Min, Horne David, Sachs Matthew S., Blanchard Scott C., Yusupov Marat, Vanderwal Christopher D.. 2025. Synthesis of Differentially Halogenated Lissoclimide Analogues To Probe Ribosome E-Site Binding ACS Chemical Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 349.23 g/mol
HBA 4
HBD 3
HBA + HBD
AlogP 2.17
TPSA 86.63
RB 3

Radar chart