BioLiP

PDB

BioLiP

PDB CCD ID:

SOU

Number of entries in BioLiP:

Chemical formula:

C12 H20 O2

InChI:

InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+

InChIKey:

HIGQPQRQIQDZMP-DHZHZOJOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)OC\C=C(/C)CCC=C(C)C
OpenEye OEToolkits 2.0.7	CC(=CCCC(=CCOC(=O)C)C)C
OpenEye OEToolkits 2.0.7	CC(=CCC/C(=C/COC(=O)C)/C)C
CACTVS 3.385	CC(=O)OCC=C(C)CCC=C(C)C

Name:

[(2E)-3,7-dimethylocta-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).