BioLiP

PDB

BioLiP

PDB CCD ID:

A1L98

Number of entries in BioLiP:

Chemical formula:

C30 H32 N2 O8 S2

InChI:

InChI=1S/C30H32N2O8S2/c1-3-39-22-12-16-24(17-13-22)41(35,36)31-28-20-21(8-7-11-29(33)34)30(27-10-6-5-9-26(27)28)32-42(37,38)25-18-14-23(15-19-25)40-4-2/h5-6,9-10,12-20,31-32H,3-4,7-8,11H2,1-2H3,(H,33,34)

InChIKey:

KVAYHZPJAGMVIR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOc1ccc(cc1)[S](=O)(=O)Nc2cc(CCCC(O)=O)c(N[S](=O)(=O)c3ccc(OCC)cc3)c4ccccc24
OpenEye OEToolkits 2.0.7	CCOc1ccc(cc1)S(=O)(=O)Nc2cc(c(c3c2cccc3)NS(=O)(=O)c4ccc(cc4)OCC)CCCC(=O)O

Name:

4-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]butanoic acid

ChEMBL:

CHEMBL3962296

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).