BioLiP

PDB

BioLiP

PDB CCD ID:

FQ0

Number of entries in BioLiP:

Chemical formula:

C18 H32 O3

InChI:

InChI=1S/C18H32O3/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-21-18(13-19)14-20/h7,9,11,18-20H,5-6,8,10,12-14H2,1-4H3/b16-9+,17-11+

InChIKey:

CANVIAXUPVPMNA-BTMZFSHUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)=CCCC(C)=CCCC(C)=CCOC(CO)CO
OpenEye OEToolkits 2.0.7	CC(=CCC/C(=C/CC/C(=C/COC(CO)CO)/C)/C)C
CACTVS 3.385	CC(C)=CCCC(/C)=C/CCC(/C)=C/COC(CO)CO
OpenEye OEToolkits 2.0.7	CC(=CCCC(=CCCC(=CCOC(CO)CO)C)C)C

Name:

2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,3-diol

ChEMBL:

CHEMBL141076

ZINC:

ZINC000013479528

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).