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BioLiP

PDB CCD ID: DJ0
Number of entries in BioLiP: 7
Chemical formula: C16 H14 F2 O2
InChI: InChI=1S/C16H14F2O2/c17-14-9-13(7-4-8-19)16(15(18)10-14)20-11-12-5-2-1-3-6-12/h1-3,5-6,8-10H,4,7,11H2
InChIKey: SMGWBKIRLMNBMH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)COc2c(cc(cc2F)F)CCC=O
CACTVS 3.385Fc1cc(F)c(OCc2ccccc2)c(CCC=O)c1
Name:3-[3,5-bis(fluoranyl)-2-phenylmethoxy-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).
  • 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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