BioLiP

PDB

BioLiP

PDB CCD ID:

A1EMO

Number of entries in BioLiP:

Chemical formula:

C14 H16 O3

InChI:

InChI=1S/C14H16O3/c1-4-10(2)6-5-7-11(3)13-8-12(15)9-14(16)17-13/h4-9,15H,1-3H3/b6-5+,10-4+,11-7+

InChIKey:

XLEKERYMFDYNQR-DTBWVNQVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C/C=C(\C)/C=C/C=C(\C)/C1=CC(=CC(=O)O1)O
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CC=C(C)C=CC=C(C)C1=CC(=CC(=O)O1)O
CACTVS 3.385	C\C=C(C)\C=C\C=C(C)\C1=CC(=CC(=O)O1)O

Name:

6-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]-4-oxidanyl-pyran-2-one

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).