BioLiP

PDB

BioLiP

PDB CCD ID:

KBS

Number of entries in BioLiP:

Chemical formula:

C18 H21 N O5 S2

InChI:

InChI=1S/C18H21NO5S2/c1-12(2)19(3)26(22,23)15-9-10-17(16(11-15)18(20)21)25-14-7-5-13(24-4)6-8-14/h5-12H,1-4H3,(H,20,21)

InChIKey:

RKJXIRNKSLSTPR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1c(ccc(c1C(=O)O)Sc2ccc(OC)cc2)S(N(C)C(C)C)(=O)=O
CACTVS 3.385	COc1ccc(Sc2ccc(cc2C(O)=O)[S](=O)(=O)N(C)C(C)C)cc1
OpenEye OEToolkits 2.0.6	CC(C)N(C)S(=O)(=O)c1ccc(c(c1)C(=O)O)Sc2ccc(cc2)OC

Name:

2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzoic 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).