BioLiP

PDB

BioLiP

PDB CCD ID:

A1IEI

Number of entries in BioLiP:

Chemical formula:

C19 H24 F N3

InChI:

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

InChIKey:

CVCLGNBTZXZGAP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCN(CC1)Cc2ccc(NCc3ccc(F)cc3)cc2
OpenEye OEToolkits 2.0.7	CN1CCN(CC1)Cc2ccc(cc2)NCc3ccc(cc3)F

Name:

~{N}-[(4-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).