BioLiP

PDB

BioLiP

PDB CCD ID:

6JW

Number of entries in BioLiP:

Chemical formula:

C8 H11 Br N2 O3

InChI:

InChI=1S/C8H11BrN2O3/c1-2-8(3-4-9)5(12)10-7(14)11-6(8)13/h2-4H2,1H3,(H2,10,11,12,13,14)

InChIKey:

LJVTYPFTOBMROG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC1(CCBr)C(=O)NC(=O)NC1=O
OpenEye OEToolkits 2.0.5	CCC1(C(=O)NC(=O)NC1=O)CCBr

Name:

5-(2-bromoethyl)-5-ethyl-1,3-diazinane-2,4,6-trione

ZINC:

ZINC000001678949

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).