BioLiP

PDB

BioLiP

PDB CCD ID:

A1EKK

Number of entries in BioLiP:

Chemical formula:

C20 H36 O3

InChI:

InChI=1S/C20H36O3/c1-4-5-6-7-8-10-13-16-19(22-2)17-14-11-9-12-15-18-20(21)23-3/h8,10,13,16,19H,4-7,9,11-12,14-15,17-18H2,1-3H3/b10-8+,16-13+/t19-/m0/s1

InChIKey:

TTYSQURQVGCMHK-IOVFVLODSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCC/C=C/C=C/[C@@H](CCCCCCCC(=O)OC)OC
CACTVS 3.385	CCCCC\C=C\C=C\[C@@H](CCCCCCCC(=O)OC)OC
OpenEye OEToolkits 2.0.7	CCCCCC=CC=CC(CCCCCCCC(=O)OC)OC
CACTVS 3.385	CCCCCC=CC=C[CH](CCCCCCCC(=O)OC)OC

Name:

methyl (9R,10E,12E)-9-methoxyoctadeca-10,12-dienoate

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).