BioLiP

PDB

BioLiP

PDB CCD ID:

Y7R

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	CC(=O)OC\C=C(C)\CC/C=C(C)/CCC=C(C)C
ACDLabs 12.01	CC(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C
OpenEye OEToolkits 2.0.7	CC(=CCC/C(=C/CC/C(=C/COC(=O)C)/C)/C)C
OpenEye OEToolkits 2.0.7	CC(=CCCC(=CCCC(=CCOC(=O)C)C)C)C
CACTVS 3.385	CC(=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, Lydia 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).