BioLiP

PDB

BioLiP

PDB CCD ID:

Q77

Number of entries in BioLiP:

Chemical formula:

C9 H10 N2 O3 S

InChI:

InChI=1S/C9H10N2O3S/c1-5-3-6(2)8-7(4-5)15(13,14)11-9(12)10-8/h3-4H,1-2H3,(H2,10,11,12)

InChIKey:

OLDBDPLNTRFOOO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(c2c(c1)S(=O)(=O)NC(=O)N2)C
CACTVS 3.385	Cc1cc(C)c2NC(=O)N[S](=O)(=O)c2c1
ACDLabs 12.01	Cc1cc2c(c(C)c1)NC(NS2(=O)=O)=O

Name:

5,7-dimethyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione

ChEMBL:

CHEMBL4587101

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).