BioLiP

PDB

BioLiP

PDB CCD ID:

7SQ

Number of entries in BioLiP:

Chemical formula:

C9 H5 Cl F3 N3

InChI:

InChI=1S/C9H5ClF3N3/c10-8-2-1-6(16-4-3-14-15-16)5-7(8)9(11,12)13/h1-5H

InChIKey:

SYIRPQOOLRXDHA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)c1cc(ccc1Cl)n2ccnn2
OpenEye OEToolkits 2.0.7	c1cc(c(cc1n2ccnn2)C(F)(F)F)Cl

Name:

1-[4-chloranyl-3-(trifluoromethyl)phenyl]-1,2,3-triazole

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).