BioLiP

PDB

BioLiP

PDB CCD ID:

GM9

Number of entries in BioLiP:

Chemical formula:

C25 H28 N2 O5 S

InChI:

InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29)

InChIKey:

WOHRHWDYFNWPNG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)c1ccc(CN(Cc2cccc(OCC(O)=O)c2)[S](=O)(=O)c3cccnc3)cc1
OpenEye OEToolkits 2.0.7	CC(C)(C)c1ccc(cc1)CN(Cc2cccc(c2)OCC(=O)O)S(=O)(=O)c3cccnc3

Name:

2-[3-[[(4-~{tert}-butylphenyl)methyl-pyridin-3-ylsulfonyl-amino]methyl]phenoxy]ethanoic acid

ChEMBL:

CHEMBL563646

DrugBank:

DB12022

ZINC:

ZINC000001494905

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).