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BioLiP

PDB CCD ID: Y7R
Number of entries in BioLiP: 1
Chemical formula: C17 H28 O2
InChI: InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12+
InChIKey: ZGIGZINMAOQWLX-NCZFFCEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)OC\C=C(C)\CC/C=C(C)/CCC=C(C)C
ACDLabs 12.01CC(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C
OpenEye OEToolkits 2.0.7CC(=CCC/C(=C/CC/C(=C/COC(=O)C)/C)/C)C
OpenEye OEToolkits 2.0.7CC(=CCCC(=CCCC(=CCOC(=O)C)C)C)C
CACTVS 3.385CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C
Name:(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate;
(2E,6E)-farnesyl acetate
ChEMBL: CHEMBL3184169
ZINC: ZINC000001719908
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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