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BioLiP

PDB CCD ID: YB6
Number of entries in BioLiP: 1
Chemical formula: C15 H11 F N2 O
InChI: InChI=1S/C15H11FN2O/c1-11(19)18-15-9-6-13(10-17-15)3-2-12-4-7-14(16)8-5-12/h4-10H,1H3,(H,17,18,19)
InChIKey: RQNJAESPZDCRIQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)Nc1ccc(cn1)C#Cc2ccc(F)cc2
ACDLabs 12.01O=C(C)Nc1ccc(cn1)C#Cc1ccc(F)cc1
OpenEye OEToolkits 2.0.7CC(=O)Nc1ccc(cn1)C#Cc2ccc(cc2)F
Name:N-{5-[(4-fluorophenyl)ethynyl]pyridin-2-yl}acetamide
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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