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BioLiP

PDB CCD ID: U8E
Number of entries in BioLiP: 1
Chemical formula: C23 H19 F2 N3 O3
InChI: InChI=1S/C23H19F2N3O3/c1-30-16-8-4-13(5-9-16)18-12-19-21(20(27-26-19)14-2-3-14)28(22(18)29)15-6-10-17(11-7-15)31-23(24)25/h4-12,14,23H,2-3H2,1H3,(H,26,27)
InChIKey: JTWWXAUUAZCEKL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)C2=Cc3n[nH]c(C4CC4)c3N(C2=O)c5ccc(OC(F)F)cc5
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C2=Cc3c(c([nH]n3)C4CC4)N(C2=O)c5ccc(cc5)OC(F)F
Name:4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(4-methoxyphenyl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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