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BioLiP Library

PDB CCD ID: DXJ
Number of entries in BioLiP: 1
Chemical formula: C13 H20 O
InChI: InChI=1S/C13H20O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,9-10H,5,8H2,1-4H3/b10-6+,12-9+
InChIKey: JXJIQCXXJGRKRJ-KOOBJXAQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=CCC/C(=C/C=C/C(=O)C)/C)C
ACDLabs 12.01[C@H](=CC(C)=O)\C=C(\CC\C=C(\C)C)C
OpenEye OEToolkits 2.0.6CC(=CCCC(=CC=CC(=O)C)C)C
CACTVS 3.385CC(C)=CCCC(C)=CC=CC(C)=O
CACTVS 3.385CC(C)=CCC\C(C)=C\C=C\C(C)=O
Name:(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one;
Pseudoionone
ChEMBL: CHEMBL4469540
ZINC: ZINC000002101359
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)(download the PDF file).
  • 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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