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BioLiP

PDB CCD ID: MIE
Number of entries in BioLiP: 3
Chemical formula: C3 H4 O2
InChI: InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3
InChIKey: AIJULSRZWUXGPQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=CC(C)=O
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CC(=O)C=O
Name:methylglyoxal
ChEMBL: CHEMBL170721
DrugBank: DB03587
ZINC: ZINC000001532681
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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