BioLiP

PDB

BioLiP

PDB CCD ID:

Z8R

Number of entries in BioLiP:

Chemical formula:

C15 H15 N O4 S

InChI:

InChI=1S/C15H15NO4S/c1-21(19,20)16-10-11-5-7-12(8-6-11)13-3-2-4-14(9-13)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)

InChIKey:

GDROHHKTEPPNSN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[S](=O)(=O)NCc1ccc(cc1)c2cccc(c2)C(O)=O
OpenEye OEToolkits 2.0.6	CS(=O)(=O)NCc1ccc(cc1)c2cccc(c2)C(=O)O

Name:

3-[4-(methylsulfonylaminomethyl)phenyl]benzoic acid

ChEMBL:

CHEMBL4167242

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).