BioLiP

PDB

BioLiP

PDB CCD ID:

A1H8J

Number of entries in BioLiP:

Chemical formula:

C20 H24 F3 N3

InChI:

InChI=1S/C20H24F3N3/c1-25-10-12-26(13-11-25)15-17-4-8-19(9-5-17)24-14-16-2-6-18(7-3-16)20(21,22)23/h2-9,24H,10-15H2,1H3

InChIKey:

UWUHFJDBLCVQMN-UHFFFAOYSA-N

SMILES:

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

Name:

4-[(4-methylpiperazin-1-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]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).