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BioLiP

PDB CCD ID: 5LM
Number of entries in BioLiP: 2
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:
SoftwareSMILES
CACTVS 3.385O=C1NC(=O)C(=CC=Cc2sccc2)C(=O)N1
CACTVS 3.385O=C1NC(=O)C(=C/C=C/c2sccc2)C(=O)N1
OpenEye OEToolkits 2.0.4c1cc(sc1)C=CC=C2C(=O)NC(=O)NC2=O
OpenEye OEToolkits 2.0.4c1cc(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, 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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