BioLiP

PDB

BioLiP

PDB CCD ID:

967

Number of entries in BioLiP:

Chemical formula:

C12 H8 Br N3 O3 S3

InChI:

InChI=1S/C12H8BrN3O3S3/c13-10-5-14-12(21-10)15-11(17)16-22(18,19)9-6-20-8-4-2-1-3-7(8)9/h1-6H,(H2,14,15,16,17)

InChIKey:

YVUPAWIDSNSGIT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)c(cs2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br
ACDLabs 12.01	N(C(=O)Nc1sc(cn1)Br)S(c2csc3c2cccc3)(=O)=O
CACTVS 3.385	Brc1sc(NC(=O)N[S](=O)(=O)c2csc3ccccc23)nc1

Name:

N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-1-benzothiophene-3-sulfonamide

ZINC:

ZINC000118230228

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).