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BioLiP

PDB CCD ID: 8A2
Number of entries in BioLiP: 3
Chemical formula: C9 H7 Br F2 O
InChI: InChI=1S/C9H7BrF2O/c10-7-5-8(11)6(2-1-3-13)4-9(7)12/h3-5H,1-2H2
InChIKey: JXYLPBJZJRAAJO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1cc(CCC=O)c(F)cc1Br
OpenEye OEToolkits 2.0.7c1c(c(cc(c1F)Br)F)CCC=O
Name:3-[4-bromanyl-2,5-bis(fluoranyl)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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