BioLiP

PDB

BioLiP

PDB CCD ID:

A1L9D

Number of entries in BioLiP:

Chemical formula:

C32 H31 N3 O7 S2

InChI:

InChI=1S/C32H31N3O7S2/c1-3-41-24-11-15-26(16-12-24)43(37,38)33-30-21-23(22-31(36)35-19-7-8-20-35)32(29-10-6-5-9-28(29)30)34-44(39,40)27-17-13-25(14-18-27)42-4-2/h5-21,33-34H,3-4,22H2,1-2H3

InChIKey:

KDYIBFKQLTXJDP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOc1ccc(cc1)[S](=O)(=O)Nc2cc(CC(=O)n3cccc3)c(N[S](=O)(=O)c4ccc(OCC)cc4)c5ccccc25
OpenEye OEToolkits 2.0.7	CCOc1ccc(cc1)S(=O)(=O)Nc2cc(c(c3c2cccc3)NS(=O)(=O)c4ccc(cc4)OCC)CC(=O)n5cccc5

Name:

4-ethoxy-~{N}-[4-[(4-ethoxyphenyl)sulfonylamino]-3-(2-oxidanylidene-2-pyrrol-1-yl-ethyl)naphthalen-1-yl]benzenesulfonamide

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).