BioLiP

PDB

BioLiP

PDB CCD ID:

RO3

Number of entries in BioLiP:

Chemical formula:

C11 H10 Br N3 O3 S2

InChI:

InChI=1S/C11H10BrN3O3S2/c1-7-2-4-8(5-3-7)20(17,18)15-10(16)14-11-13-6-9(12)19-11/h2-6H,1H3,(H2,13,14,15,16)

InChIKey:

XFLQMYNYRPUILJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	Cc1ccc(cc1)[S](=O)(=O)NC(=O)N=C2NC=C(Br)S2
ACDLabs 10.04	BrC=2S/C(=N\C(=O)NS(=O)(=O)c1ccc(cc1)C)NC=2
OpenEye OEToolkits 1.6.1	Cc1ccc(cc1)S(=O)(=O)NC(=O)N=C2NC=C(S2)Br

Name:

N-{[(2Z)-5-BROMO-1,3-THIAZOL-2(3H)-YLIDENE]CARBAMOYL}-4-METHYLBENZENESULFONAMIDE

ChEMBL:

CHEMBL595067

ZINC:

ZINC000045339707

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).