BioLiP

PDB

BioLiP

PDB CCD ID:

A1I56

Number of entries in BioLiP:

Chemical formula:

C12 H11 N3 O3 S

InChI:

InChI=1S/C12H11N3O3S/c1-18-8-4-2-3-7(5-8)13-6-9-10(16)14-12(19)15-11(9)17/h2-6,13H,1H3,(H2,14,15,16,17,19)

InChIKey:

TZPFBBAMHDIRBM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cccc(NC=C2C(=O)NC(=S)NC2=O)c1
OpenEye OEToolkits 2.0.7	COc1cccc(c1)NC=C2C(=O)NC(=S)NC2=O

Name:

5-[[(3-methoxyphenyl)amino]methylidene]-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).