BioLiP

PDB

BioLiP

PDB CCD ID:

A1IDG

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.7	C=CC(=O)N(Cc1ccc(cc1)Cl)c2ccc(cc2)F
CACTVS 3.385	Fc1ccc(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, Lydia 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).