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BioLiP

PDB CCD ID: EAC
Number of entries in BioLiP: 2
Chemical formula: C6 H10 O3
InChI: InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3
InChIKey: XYIBRDXRRQCHLP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOC(=O)CC(=O)C
ACDLabs 12.01O=C(C)CC(=O)OCC
CACTVS 3.370CCOC(=O)CC(C)=O
Name:ethyl 3-oxobutanoate
ChEMBL: CHEMBL169176
ZINC: ZINC000096014346
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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