BioLiP

PDB

BioLiP

PDB CCD ID:

A1D8Z

Number of entries in BioLiP:

Chemical formula:

C8 H5 F6 N

InChI:

InChI=1S/C8H5F6N/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3H,15H2

InChIKey:

CDIDGWDGQGVCIB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1c(cc(cc1C(F)(F)F)N)C(F)(F)F

Name:

3,5-bis(trifluoromethyl)aniline;
3,5-Di(trifluoromethyl)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).