BioLiP

PDB

BioLiP

PDB CCD ID:

5YG

Number of entries in BioLiP:

Chemical formula:

C20 H20 N2 O

InChI:

InChI=1S/C20H20N2O/c1-23-20-8-4-18(5-9-20)15-22-19-6-2-16(3-7-19)14-17-10-12-21-13-11-17/h2-13,22H,14-15H2,1H3

InChIKey:

FVAKBCRCJCQWCW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(CNc2ccc(Cc3ccncc3)cc2)cc1
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)CNc2ccc(cc2)Cc3ccncc3

Name:

~{N}-[(4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)aniline

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).