BioLiP

PDB

BioLiP

PDB CCD ID:

KBH

Number of entries in BioLiP:

Chemical formula:

C13 H8 F2 O4 S

InChI:

InChI=1S/C13H8F2O4S/c14-10-4-1-8(2-5-10)11-6-3-9(13(16)17)7-12(11)20(15,18)19/h1-7H,(H,16,17)

InChIKey:

HNGNJNXHCQAHBJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2ccc(cc2S(=O)(=O)F)C(=O)O)F
CACTVS 3.385	OC(=O)c1ccc(c2ccc(F)cc2)c(c1)[S](F)(=O)=O

Name:

4-(4-fluorophenyl)-3-fluorosulfonyl-benzoic acid

ChEMBL:

CHEMBL4524407

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).