BioLiP

PDB

BioLiP

PDB CCD ID:

95V

Number of entries in BioLiP:

Chemical formula:

C14 H11 Br N4 O3 S3

InChI:

InChI=1S/C14H11BrN4O3S3/c1-8-17-11(7-23-8)9-2-4-10(5-3-9)25(21,22)19-13(20)18-14-16-6-12(15)24-14/h2-7H,1H3,(H2,16,18,19,20)

InChIKey:

PBJUIJVIZOCYKR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(ncc(Br)s1)NC(=O)NS(c3ccc(c2nc(C)sc2)cc3)(=O)=O
CACTVS 3.385	Cc1scc(n1)c2ccc(cc2)[S](=O)(=O)NC(=O)Nc3sc(Br)cn3
OpenEye OEToolkits 2.0.6	Cc1nc(cs1)c2ccc(cc2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br

Name:

N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-(2-methyl-1,3-thiazol-4-yl)benzene-1-sulfonamide

ZINC:

ZINC000114917844

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).