BioLiP

PDB

BioLiP

PDB CCD ID:

K67

Number of entries in BioLiP:

Chemical formula:

C29 H30 N2 O7 S2

InChI:

InChI=1S/C29H30N2O7S2/c1-4-37-22-10-14-24(15-11-22)39(33,34)30-28-19-21(18-20(3)32)29(27-9-7-6-8-26(27)28)31-40(35,36)25-16-12-23(13-17-25)38-5-2/h6-17,19,30-31H,4-5,18H2,1-3H3

InChIKey:

VUIVGOOWLHGDPZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCOc1ccc(cc1)S(=O)(=O)Nc2cc(c(c3c2cccc3)NS(=O)(=O)c4ccc(cc4)OCC)CC(=O)C
CACTVS 3.385	CCOc1ccc(cc1)[S](=O)(=O)Nc2cc(CC(C)=O)c(N[S](=O)(=O)c3ccc(OCC)cc3)c4ccccc24
ACDLabs 12.01	O=S(=O)(Nc2c1ccccc1c(cc2CC(C)=O)NS(=O)(=O)c3ccc(cc3)OCC)c4ccc(cc4)OCC

Name:

N,N'-[2-(2-oxopropyl)naphthalene-1,4-diyl]bis(4-ethoxybenzenesulfonamide)

ChEMBL:

CHEMBL3948237

ZINC:

ZINC000584905574

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).