BioLiP

PDB

BioLiP

PDB CCD ID:

W9F

Number of entries in BioLiP:

Chemical formula:

C11 H8 Cl2 N2 O2 S

InChI:

InChI=1S/C11H8Cl2N2O2S/c1-11(5-2-3-6(12)7(13)4-5)8(16)14-10(18)15-9(11)17/h2-4H,1H3,(H2,14,15,16,17,18)

InChIKey:

VFBNGIYTHHJIJA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CC1(C(=O)NC(=S)NC1=O)c1ccc(Cl)c(Cl)c1
OpenEye OEToolkits 2.0.7	CC1(C(=O)NC(=S)NC1=O)c2ccc(c(c2)Cl)Cl
CACTVS 3.385	CC1(C(=O)NC(=S)NC1=O)c2ccc(Cl)c(Cl)c2

Name:

5-(3,4-dichlorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

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).