BioLiP

PDB

BioLiP

PDB CCD ID:

BWW

Number of entries in BioLiP:

Chemical formula:

C19 H14 F N O6 S

InChI:

InChI=1S/C19H14FNO6S/c20-12-4-7-17(22)16(9-12)11-2-1-3-14(8-11)28(26,27)21-13-5-6-15(19(24)25)18(23)10-13/h1-10,21-23H,(H,24,25)

InChIKey:

DDVUKRHRMBDQTD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(N[S](=O)(=O)c2cccc(c2)c3cc(F)ccc3O)cc1O
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)S(=O)(=O)Nc2ccc(c(c2)O)C(=O)O)c3cc(ccc3O)F

Name:

4-[[3-(5-fluoranyl-2-oxidanyl-phenyl)phenyl]sulfonylamino]-2-oxidanyl-benzoic acid

ChEMBL:

CHEMBL5285350

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).