BioLiP

PDB

BioLiP

PDB CCD ID:

YGK

Number of entries in BioLiP:

Chemical formula:

C17 H28 O3

InChI:

InChI=1S/C17H28O3/c1-13(9-10-16-17(4,5)20-16)7-6-8-14(2)11-12-19-15(3)18/h7,11,16H,6,8-10,12H2,1-5H3/b13-7+,14-11+/t16-/m1/s1

InChIKey:

GJPPMLNCWMTZJP-YJLFAIMGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C/C(=C\CC/C(=C/COC(=O)C)/C)/CC[C@@H]1C(O1)(C)C
CACTVS 3.385	CC(=O)OCC=C(C)CCC=C(C)CC[CH]1OC1(C)C
OpenEye OEToolkits 2.0.7	CC(=CCCC(=CCOC(=O)C)C)CCC1C(O1)(C)C
CACTVS 3.385	CC(=O)OC\C=C(/C)CC/C=C(C)/CC[C@H]1OC1(C)C

Name:

Monoepoxidized farnesyl acetate;
[(2~{E},6~{E})-9-[(2~{R})-3,3-dimethyloxiran-2-yl]-3,7-dimethyl-nona-2,6-dienyl] ethanoate

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).