BioLiP

PDB

BioLiP

PDB CCD ID:

ASY

Number of entries in BioLiP:

Chemical formula:

C18 H32 O3

InChI:

InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h8,11H,2-7,9-10,12-16H2,1H3,(H,20,21)/b11-8+

InChIKey:

IEQLMTRAAYQDSD-DHZHZOJOSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCCCCC=CCC(=O)CCCCCCCCC(O)=O
CACTVS 3.341	CCCCC\C=C\CC(=O)CCCCCCCCC(O)=O
ACDLabs 10.04	O=C(C/C=C/CCCCC)CCCCCCCCC(=O)O
OpenEye OEToolkits 1.5.0	CCCCC\C=C\CC(=O)CCCCCCCCC(=O)O
OpenEye OEToolkits 1.5.0	CCCCCC=CCC(=O)CCCCCCCCC(=O)O

Name:

(12E)-10-oxooctadec-12-enoic acid

ZINC:

ZINC000101424794

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).