BioLiP

PDB

BioLiP

PDB CCD ID:

GNO

Number of entries in BioLiP:

Chemical formula:

C24 H22 N4 O5 S

InChI:

InChI=1S/C24H22N4O5S/c29-24(30)18-33-22-5-1-4-20(14-22)17-27(34(31,32)23-6-2-11-25-15-23)16-19-7-9-21(10-8-19)28-13-3-12-26-28/h1-15H,16-18H2,(H,29,30)

InChIKey:

MFFBXYNKZHTCEY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)COc1cccc(CN(Cc2ccc(cc2)n3cccn3)[S](=O)(=O)c4cccnc4)c1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)OCC(=O)O)CN(Cc2ccc(cc2)n3cccn3)S(=O)(=O)c4cccnc4

Name:

2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonyl-amino]methyl]phenoxy]ethanoic acid

ChEMBL:

CHEMBL2107783

DrugBank:

DB12623

ZINC:

ZINC000072266311

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).