BioLiP

PDB

BioLiP

PDB CCD ID:

ZSC

Number of entries in BioLiP:

Chemical formula:

C10 H11 N O6 S

InChI:

InChI=1S/C10H11NO6S/c1-11(18(2,16)17)8-4-6(9(12)13)3-7(5-8)10(14)15/h3-5H,1-2H3,(H,12,13)(H,14,15)

InChIKey:

AQLCCKNBQHJPIB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(N(c1cc(cc(c1)C(=O)O)C(=O)O)C)C
OpenEye OEToolkits 1.7.6	CN(c1cc(cc(c1)C(=O)O)C(=O)O)S(=O)(=O)C
CACTVS 3.370	CN(c1cc(cc(c1)C(O)=O)C(O)=O)[S](C)(=O)=O

Name:

5-[methyl(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).