BioLiP

PDB

BioLiP

PDB CCD ID:

8KT

Number of entries in BioLiP:

Chemical formula:

C9 H5 F3 N2 O2

InChI:

InChI=1S/C9H5F3N2O2/c10-9(11,12)8(13-14-8)6-3-1-5(2-4-6)7(15)16/h1-4H,(H,15,16)

InChIKey:

CZPAJVBVULSLGG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(cc1)C2(N=N2)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=O)O)C2(N=N2)C(F)(F)F

Name:

4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]benzoic acid

ZINC:

ZINC000022067291

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).