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Harnessing RIBOnucleic acid - Small molecules Structures

Compound O2I

Identifiers

  • Canonical SMILES: 
    CN1C(=O)/C(=C/c2cc(F)c(O)c(F)c2)N=C1/C=C/c3ccc(cc3)C#N
  • InChi: 
    InChI=1S/C20H13F2N3O2/c1-25-18(7-6-12-2-4-13(11-23)5-3-12)24-17(20(25)27)10-14-8-15(21)19(26)16(22)9-14/h2-10,26H,1H3/b7-6+,17-10-
  • InChiKey: 
    LESKMMBFOZYPDE-SVHBSCFYSA-N
  • SMARTS: 
    [#6]-[#7]1-[#6](=[#8])/[#6](=[#6]/[#6]2:[#6]:[#6](-[#9]):[#6](-[#8]):[#6](-[#9]):[#6]:2)-[#7]=[#6]-1/[#6]=[#6]/[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]#[#7]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 168141032 PDB Logo O2I

RNA-SM complexes

PDB code Deposition date Reference publication
8hzd Jan. 9, 2023 Huang Kaiyi, Song Qianqian, Fang Mengyue, Yao Deqiang, Shen Xin, Xu Xiaochen, Chen Xianjun, Zhu Linyong, Yang Yi, Ren Aiming. 2024. Structural basis of a small monomeric Clivia fluorogenic RNA with a large Stokes shift Nature Chemical Biology
8hzd Jan. 9, 2023 Huang Kaiyi, Song Qianqian, Fang Mengyue, Yao Deqiang, Shen Xin, Xu Xiaochen, Chen Xianjun, Zhu Linyong, Yang Yi, Ren Aiming. 2024. Structural basis of a small monomeric Clivia fluorogenic RNA with a large Stokes shift Nature Chemical Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 365.10 g/mol
HBA 4
HBD 1
HBA + HBD
AlogP 3.47
TPSA 76.69
RB 3

Radar chart