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BioLiP

PDB CCD ID: SY3
Number of entries in BioLiP: 1
Chemical formula: C13 H11 F N2 O
InChI: InChI=1S/C13H11FN2O/c1-9-2-3-11(14)8-12(9)16-13(17)10-4-6-15-7-5-10/h2-8H,1H3,(H,16,17)
InChIKey: CUFWRVYZYQAQCS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1cc(F)ccc1C)c1ccncc1
CACTVS 3.385Cc1ccc(F)cc1NC(=O)c2ccncc2
OpenEye OEToolkits 2.0.7Cc1ccc(cc1NC(=O)c2ccncc2)F
Name:N-(5-fluoro-2-methylphenyl)pyridine-4-carboxamide
ZINC: ZINC000003333419
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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