BioLiP

PDB

BioLiP

PDB CCD ID:

A1ICH

Number of entries in BioLiP:

Chemical formula:

C19 H23 F2 N3

InChI:

InChI=1S/C19H23F2N3/c1-23-8-10-24(11-9-23)14-15-2-6-18(7-3-15)22-13-16-4-5-17(20)12-19(16)21/h2-7,12,22H,8-11,13-14H2,1H3

InChIKey:

KZQGQNIDRAAHOA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCN(CC1)Cc2ccc(NCc3ccc(F)cc3F)cc2
OpenEye OEToolkits 2.0.7	CN1CCN(CC1)Cc2ccc(cc2)NCc3ccc(cc3F)F

Name:

~{N}-[[2,4-bis(fluoranyl)phenyl]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).