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BioLiP

PDB CCD ID: U0V
Number of entries in BioLiP: 5
Chemical formula: C14 H13 F N2 O
InChI: InChI=1S/C14H13FN2O/c15-13-4-2-1-3-12(13)14(18)17-10-7-11-5-8-16-9-6-11/h1-6,8-9H,7,10H2,(H,17,18)
InChIKey: HQJMILNSKHZGJL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c2(CCNC(c1c(F)cccc1)=O)ccncc2
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)NCCc2ccncc2)F
CACTVS 3.385Fc1ccccc1C(=O)NCCc2ccncc2
Name:2-fluoro-N-[2-(pyridin-4-yl)ethyl]benzamide
ChEMBL: CHEMBL1440644
ZINC: ZINC000000529238
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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