BioLiP

PDB

BioLiP

PDB CCD ID:

WYZ

Number of entries in BioLiP:

Chemical formula:

C21 H21 N3 O7 S2

InChI:

InChI=1S/C21H21N3O7S2/c22-32(27,28)19-8-6-16(7-9-19)13-24(33(29,30)20-5-2-10-23-12-20)14-17-3-1-4-18(11-17)31-15-21(25)26/h1-12H,13-15H2,(H,25,26)(H2,22,27,28)

InChIKey:

BUKOXPGUCJWGKN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)OCC(=O)O)CN(Cc2ccc(cc2)S(=O)(=O)N)S(=O)(=O)c3cccnc3
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)OCC(=O)O)C[N@](Cc2ccc(cc2)S(=O)(=O)N)S(=O)(=O)c3cccnc3
CACTVS 3.385	N[S](=O)(=O)c1ccc(CN(Cc2cccc(OCC(O)=O)c2)[S](=O)(=O)c3cccnc3)cc1

Name:

2-[3-[[pyridin-3-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]ethanoic acid;
2-(3-((N-(4-sulfamoylbenzyl)pyridine-3-sulfonamido)methyl)phenoxy)acetic 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).