BioLiP

PDB

BioLiP

PDB CCD ID:

A1IBS

Number of entries in BioLiP:

Chemical formula:

C19 H24 F N3

InChI:

InChI=1S/C19H24FN3/c1-22-10-12-23(13-11-22)15-16-6-8-18(9-7-16)21-14-17-4-2-3-5-19(17)20/h2-9,21H,10-15H2,1H3

InChIKey:

GFWGMYAJMIQTFM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CCN(CC1)Cc2ccc(cc2)NCc3ccccc3F
CACTVS 3.385	CN1CCN(CC1)Cc2ccc(NCc3ccccc3F)cc2

Name:

~{N}-[(2-fluorophenyl)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).