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BioLiP Library

PDB CCD ID: A1IF1
Number of entries in BioLiP: 1
Chemical formula: C14 H11 Cl F N O3
InChI: InChI=1S/C14H11ClFNO3/c1-2-19-10-3-4-12(13(16)6-10)14(18)20-11-5-9(15)7-17-8-11/h3-8H,2H2,1H3
InChIKey: YZLWOCVNTNMLKO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1ccc(c(c1)F)C(=O)Oc2cc(cnc2)Cl
CACTVS 3.385CCOc1ccc(c(F)c1)C(=O)Oc2cncc(Cl)c2
Name:(5-chloranylpyridin-3-yl) 4-ethoxy-2-fluoranyl-benzoate
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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