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BioLiP

PDB CCD ID: V8Z
Number of entries in BioLiP: 2
Chemical formula: C15 H24
InChI: InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+
InChIKey: FAMPSKZZVDUYOS-HRGUGZIWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC\1=C/CC(C)(C)\C=C\C\C(=C\CC\1)C
OpenEye OEToolkits 2.0.7CC1=CCC(C=CCC(=CCC1)C)(C)C
CACTVS 3.385CC1=CCC(C)(C)C=CCC(=CCC1)C
OpenEye OEToolkits 2.0.7C/C/1=C\CC(C=CC/C(=C/CC1)/C)(C)C
Name:(1E,4E,8E)-2,6,6,9-Tetramethyl-1,4-8-cycloundecatriene;
(1E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene;
134687947;
alpha-Caryophyllene;
3,7,10-Humulatriene
ChEMBL: CHEMBL251280
ZINC: ZINC000030726967
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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