BioLiP

PDB

BioLiP

PDB CCD ID:

YYC

Number of entries in BioLiP:

Chemical formula:

C22 H21 N O6 S2

InChI:

InChI=1S/C22H21NO6S2/c1-14-4-10-19(11-5-14)30(26,27)20-12-15(2)13-21(16(20)3)31(28,29)23-18-8-6-17(7-9-18)22(24)25/h4-13,23H,1-3H3,(H,24,25)

InChIKey:

VUONIWZYCHRGQL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cc1c(cc(C)cc1S(=O)(=O)Nc1ccc(cc1)C(=O)O)S(=O)(=O)c1ccc(C)cc1
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)S(=O)(=O)c2cc(cc(c2C)S(=O)(=O)Nc3ccc(cc3)C(=O)O)C
CACTVS 3.385	Cc1ccc(cc1)[S](=O)(=O)c2cc(C)cc(c2C)[S](=O)(=O)Nc3ccc(cc3)C(O)=O

Name:

4-{[2,5-dimethyl-3-(4-methylbenzene-1-sulfonyl)benzene-1-sulfonyl]amino}benzoic acid

ChEMBL:

CHEMBL1611405

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).