BioLiP

PDB

BioLiP

PDB CCD ID:

WHD

Number of entries in BioLiP:

Chemical formula:

C15 H13 F N2

InChI:

InChI=1S/C15H13FN2/c16-15-7-5-14(6-8-15)11-18-10-13-3-1-12(9-17)2-4-13/h1-8,18H,10-11H2

InChIKey:

DLXXWXOFLPDGAD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CNCc2ccc(cc2)F)C#N
CACTVS 3.385	Fc1ccc(CNCc2ccc(cc2)C#N)cc1
ACDLabs 12.01	N#Cc2ccc(CNCc1ccc(cc1)F)cc2

Name:

4-({[(4-fluorophenyl)methyl]amino}methyl)benzonitrile

ZINC:

ZINC000000812223

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).