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BioLiP

PDB CCD ID: A1IDG
Number of entries in BioLiP: 2
Chemical formula: C16 H13 Cl F N O
InChI: InChI=1S/C16H13ClFNO/c1-2-16(20)19(15-9-7-14(18)8-10-15)11-12-3-5-13(17)6-4-12/h2-10H,1,11H2
InChIKey: JSNIWFWYEFQRGS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C=CC(=O)N(Cc1ccc(cc1)Cl)c2ccc(cc2)F
CACTVS 3.385Fc1ccc(cc1)N(Cc2ccc(Cl)cc2)C(=O)C=C
Name:~{N}-[(4-chlorophenyl)methyl]-~{N}-(4-fluorophenyl)prop-2-enamide
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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