BioLiP

PDB

BioLiP

PDB CCD ID:

YK6

Number of entries in BioLiP:

Chemical formula:

C17 H28 O4

InChI:

InChI=1S/C17H28O4/c1-12(9-11-19-13(2)18)6-7-15-17(5,21-15)10-8-14-16(3,4)20-14/h9,14-15H,6-8,10-11H2,1-5H3/b12-9+/t14-,15+,17+/m1/s1

InChIKey:

JCUWUSJETGUZTN-XAYFXWAJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)OCC=C(C)CC[CH]1O[C]1(C)CC[CH]2OC2(C)C
OpenEye OEToolkits 2.0.7	CC(=CCOC(=O)C)CCC1C(O1)(C)CCC2C(O2)(C)C
OpenEye OEToolkits 2.0.7	C/C(=C\COC(=O)C)/CC[C@H]1[C@](O1)(C)CC[C@@H]2C(O2)(C)C
CACTVS 3.385	CC(=O)OC/C=C(C)/CC[C@@H]1O[C@@]1(C)CC[C@H]2OC2(C)C

Name:

diepoxidized farnesyl acetate;
[(~{E})-5-[(2~{S},3~{S})-3-[2-[(2~{R})-3,3-dimethyloxiran-2-yl]ethyl]-3-methyl-oxiran-2-yl]-3-methyl-pent-2-enyl] 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).