BioLiP

PDB

BioLiP

PDB CCD ID:

A1EMD

Number of entries in BioLiP:

Chemical formula:

C21 H19 N5 O3 S2

InChI:

InChI=1S/C21H19N5O3S2/c1-26(2)18-9-5-8-17(13-18)25-31(28,29)21-24-23-20(30-21)22-19(27)16-11-10-14-6-3-4-7-15(14)12-16/h3-13,25H,1-2H3,(H,22,23,27)

InChIKey:

NBMBYKDETHCBSW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)c1cccc(N[S](=O)(=O)c2sc(NC(=O)c3ccc4ccccc4c3)nn2)c1
OpenEye OEToolkits 2.0.7	CN(C)c1cccc(c1)NS(=O)(=O)c2nnc(s2)NC(=O)c3ccc4ccccc4c3

Name:

N-[5-[[3-(dimethylamino)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide

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).