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BioLiP

PDB CCD ID: I3E
Number of entries in BioLiP: 8
Chemical formula: C11 H14 O
InChI: InChI=1S/C11H14O/c1-3-9-5-7-10(8-6-9)11(12)4-2/h5-8H,3-4H2,1-2H3
InChIKey: VGQRIILEZYZAOE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCC(=O)c1ccc(CC)cc1
ACDLabs 12.01O=C(c1ccc(cc1)CC)CC
OpenEye OEToolkits 1.7.2CCc1ccc(cc1)C(=O)CC
Name:1-(4-ethylphenyl)propan-1-one;
1-(4-ethylphenyl)prop-2-en-1-one, bound form
ZINC: ZINC000002556924
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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