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BioLiP

PDB CCD ID: LEG
Number of entries in BioLiP: 2
Chemical formula: C15 H20 O
InChI: InChI=1S/C15H20O/c1-3-5-6-7-8-13-9-11-14(12-10-13)15(16)4-2/h4,9-12H,2-3,5-8H2,1H3
InChIKey: IINHTEWASPUCMH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(c1ccc(cc1)CCCCCC)\C=C
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCCCc1ccc(cc1)C(=O)C=C
Name:1-(4-HEXYLPHENYL)PROP-2-EN-1-ONE
ChEMBL: CHEMBL237600
DrugBank: DB08085
ZINC: ZINC000013829389
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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