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BioLiP

PDB CCD ID: BKQ
Number of entries in BioLiP: 2
Chemical formula: C7 H12 O3
InChI: InChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3
InChIKey: GMEONFUTDYJSNV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOC(=O)CCC(=O)C
CACTVS 3.385CCOC(=O)CCC(C)=O
Name:ethyl levulinate
ChEMBL: CHEMBL3182933
ZINC: ZINC000003860971
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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