BioLiP

PDB

BioLiP

PDB CCD ID:

A1H9Q

Number of entries in BioLiP:

Chemical formula:

C20 H27 N3 O

InChI:

InChI=1S/C20H27N3O/c1-22-11-13-23(14-12-22)16-18-3-7-19(8-4-18)21-15-17-5-9-20(24-2)10-6-17/h3-10,21H,11-16H2,1-2H3

InChIKey:

YSXAQEWWCSLFQO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(CNc2ccc(CN3CCN(C)CC3)cc2)cc1
OpenEye OEToolkits 2.0.7	CN1CCN(CC1)Cc2ccc(cc2)NCc3ccc(cc3)OC

Name:

~{N}-[(4-methoxyphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]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).