BioLiP

PDB

BioLiP

PDB CCD ID:

5LM

Number of entries in BioLiP:

Chemical formula:

C11 H8 N2 O3 S

InChI:

InChI=1S/C11H8N2O3S/c14-9-8(10(15)13-11(16)12-9)5-1-3-7-4-2-6-17-7/h1-6H,(H2,12,13,14,15,16)/b3-1+

InChIKey:

XVDGTYMDHFXORY-HNQUOIGGSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1NC(=O)C(=CC=Cc2sccc2)C(=O)N1
CACTVS 3.385	O=C1NC(=O)C(=C/C=C/c2sccc2)C(=O)N1
OpenEye OEToolkits 2.0.4	c1cc(sc1)C=CC=C2C(=O)NC(=O)NC2=O
OpenEye OEToolkits 2.0.4	c1cc(sc1)/C=C/C=C2C(=O)NC(=O)NC2=O

Name:

5-[(E)-3-thiophen-2-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione

ZINC:

ZINC000000435137

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).