BioLiP

PDB

BioLiP

PDB CCD ID:

U43

Number of entries in BioLiP:

Chemical formula:

C8 H9 F3 N2

InChI:

InChI=1S/C8H9F3N2/c1-13-7-3-2-5(4-6(7)12)8(9,10)11/h2-4,13H,12H2,1H3

InChIKey:

KWYSQBACVABOFL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CNc1ccc(cc1N)C(F)(F)F
ACDLabs 12.01	Nc1cc(ccc1NC)C(F)(F)F

Name:

N~1~-methyl-4-(trifluoromethyl)benzene-1,2-diamine

ZINC:

ZINC000000112270

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).