BioLiP

PDB

BioLiP

PDB CCD ID:

A1BL3

Number of entries in BioLiP:

Chemical formula:

C8 H7 Cl N2 O3 S

InChI:

InChI=1S/C8H7ClN2O3S/c1-4-2-7-6(3-5(4)9)10-8(12)11-15(7,13)14/h2-3H,1H3,(H2,10,11,12)

InChIKey:

PCSYYCUZIRSAEC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc2c(NC(=O)N[S]2(=O)=O)cc1Cl
OpenEye OEToolkits 3.1.0.0	Cc1cc2c(cc1Cl)NC(=O)NS2(=O)=O
ACDLabs 14.52	Clc1cc2NC(=O)NS(=O)(=O)c2cc1C

Name:

6-chloro-7-methyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione

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).