BioLiP

PDB

BioLiP

PDB CCD ID:

A1ELH

Number of entries in BioLiP:

Chemical formula:

C17 H16 Br N5 O3 S2

InChI:

InChI=1S/C17H16BrN5O3S2/c1-23(2)14-8-4-7-13(10-14)22-28(25,26)17-21-20-16(27-17)19-15(24)11-5-3-6-12(18)9-11/h3-10,22H,1-2H3,(H,19,20,24)

InChIKey:

VAOGVNRLMMLBMF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)c1cccc(c1)NS(=O)(=O)c2nnc(s2)NC(=O)c3cccc(c3)Br
CACTVS 3.385	CN(C)c1cccc(N[S](=O)(=O)c2sc(NC(=O)c3cccc(Br)c3)nn2)c1

Name:

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

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).