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BioLiP

PDB CCD ID: 5T2
Number of entries in BioLiP: 2
Chemical formula: C20 H16 F3 N3 O
InChI: InChI=1S/C20H16F3N3O/c21-20(22,23)15-4-3-5-16(12-15)26-19(27)17-6-1-2-7-18(17)25-13-14-8-10-24-11-9-14/h1-12,25H,13H2,(H,26,27)
InChIKey: BLAFVGLBBOPRLP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc(c(c1)C(=O)Nc2cccc(c2)C(F)(F)F)NCc3ccncc3
CACTVS 3.385FC(F)(F)c1cccc(NC(=O)c2ccccc2NCc3ccncc3)c1
Name:2-(pyridin-4-ylmethylamino)-~{N}-[3-(trifluoromethyl)phenyl]benzamide
ChEMBL: CHEMBL153843
ZINC: ZINC000001912572
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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