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BioLiP

PDB CCD ID: Y3G
Number of entries in BioLiP: 12
Chemical formula: C6 H4 N2 O2
InChI: InChI=1S/C6H4N2O2/c1-2-4-3-7-6(10)8-5(4)9/h1,3H,(H2,7,8,9,10)
InChIKey: JOZGNYDSEBIJDH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C#CC=1C(NC(NC=1)=O)=O
OpenEye OEToolkits 2.0.7C#CC1=CNC(=O)NC1=O
CACTVS 3.385O=C1NC=C(C#C)C(=O)N1
Name:5-ethynylpyrimidine-2,4(1H,3H)-dione
ChEMBL: CHEMBL355200
DrugBank: DB03516
ZINC: ZINC000000005467
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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