BioLiP

PDB

BioLiP

PDB CCD ID:

UHO

Number of entries in BioLiP:

Chemical formula:

C23 H25 N3 O6 S2

InChI:

InChI=1S/C23H25N3O6S2/c24-33(29,30)21-11-9-18(10-12-21)13-14-26(34(31,32)22-7-2-1-3-8-22)17-19-5-4-6-20(15-19)25-16-23(27)28/h1-12,15,25H,13-14,16-17H2,(H,27,28)(H2,24,29,30)

InChIKey:

PXERSONYQKALBK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[S](=O)(=O)c1ccc(CCN(Cc2cccc(NCC(O)=O)c2)[S](=O)(=O)c3ccccc3)cc1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)S(=O)(=O)N(CCc2ccc(cc2)S(=O)(=O)N)Cc3cccc(c3)NCC(=O)O

Name:

2-[[3-[[phenylsulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl]amino]ethanoic 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).