BioLiP

PDB

BioLiP

PDB CCD ID:

USC

Number of entries in BioLiP:

Chemical formula:

C9 H9 N O6 S

InChI:

InChI=1S/C9H9NO6S/c1-17(15,16)10-7-3-5(8(11)12)2-6(4-7)9(13)14/h2-4,10H,1H3,(H,11,12)(H,13,14)

InChIKey:

RHRDZYNNRHDSCS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CS(=O)(=O)Nc1cc(cc(c1)C(=O)O)C(=O)O
ACDLabs 12.01	O=S(=O)(Nc1cc(cc(c1)C(=O)O)C(=O)O)C
CACTVS 3.370	C[S](=O)(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O

Name:

5-[(methylsulfonyl)amino]benzene-1,3-dicarboxylic acid

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).