BioLiP

PDB

BioLiP

PDB CCD ID:

R80

Number of entries in BioLiP:

Chemical formula:

C11 H10 Cl2 N2 O3 S

InChI:

InChI=1S/C11H10Cl2N2O3S/c1-7-4-11(16)14-19(17,18)15(7)6-8-2-3-9(12)10(13)5-8/h2-5H,6H2,1H3,(H,14,16)

InChIKey:

QLTRNNASZXWKHO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C1C=C(C)N(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)N1
OpenEye OEToolkits 3.1.0.0	CC1=CC(=O)NS(=O)(=O)N1Cc2ccc(c(c2)Cl)Cl
CACTVS 3.385	CC1=CC(=O)N[S](=O)(=O)N1Cc2ccc(Cl)c(Cl)c2

Name:

6-[(3,4-dichlorophenyl)methyl]-5-methyl-1lambda~6~,2,6-thiadiazine-1,1,3(2H,6H)-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).