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BioLiP

PDB CCD ID: 7UQ
Number of entries in BioLiP: 2
Chemical formula: C15 H12 F3 N O2
InChI: InChI=1S/C15H12F3NO2/c16-12-7-10(4-2-6-20)14(13(17)8-12)21-9-11-3-1-5-19-15(11)18/h1,3,5-8H,2,4,9H2
InChIKey: JDBPMPUNUPHSOJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1cc(F)c(OCc2cccnc2F)c(CCC=O)c1
OpenEye OEToolkits 2.0.7c1cc(c(nc1)F)COc2c(cc(cc2F)F)CCC=O
Name:3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-3-yl)methoxy]phenyl]propanal
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)(download the PDF file).
  • 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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