BioLiP

PDB

BioLiP

PDB CCD ID:

Q7A

Number of entries in BioLiP:

Chemical formula:

C7 H5 Cl N2 O3 S

InChI:

InChI=1S/C7H5ClN2O3S/c8-4-2-1-3-5-6(4)9-7(11)10-14(5,12)13/h1-3H,(H2,9,10,11)

InChIKey:

LHWAXFMPTHUVQY-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C2NS(=O)(=O)c1c(c(ccc1)Cl)N2
CACTVS 3.385	Clc1cccc2c1NC(=O)N[S]2(=O)=O
OpenEye OEToolkits 2.0.7	c1cc2c(c(c1)Cl)NC(=O)NS2(=O)=O

Name:

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

ChEMBL:

CHEMBL4550437

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).