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BioLiP

PDB CCD ID: 6JW
Number of entries in BioLiP: 3
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:
SoftwareSMILES
CACTVS 3.385CCC1(CCBr)C(=O)NC(=O)NC1=O
OpenEye OEToolkits 2.0.5CCC1(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, Peter L 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).

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