BioLiP

PDB

BioLiP

PDB CCD ID:

A1AEM

Number of entries in BioLiP:

Chemical formula:

C7 H5 F O4 S

InChI:

InChI=1S/C7H5FO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)

InChIKey:

DJUJJHDCOUPERR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(cc1)[S](F)(=O)=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=O)O)S(=O)(=O)F
ACDLabs 12.01	O=S(F)(=O)c1ccc(cc1)C(=O)O

Name:

4-[fluoro(dihydroxy)-lambda~4~-sulfanyl]benzoic acid

ChEMBL:

CHEMBL101626

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).