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BioLiP

PDB CCD ID: 4PA
Number of entries in BioLiP: 2
Chemical formula: C5 H10 O2
InChI: InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3
InChIKey: YKYONYBAUNKHLG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCOC(=O)C
CACTVS 3.341CCCOC(C)=O
ACDLabs 10.04O=C(OCCC)C
Name:PROPYL ACETATE
ChEMBL: CHEMBL44857
DrugBank: DB01670
ZINC: ZINC000001697403
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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