BioLiP

PDB

BioLiP

PDB CCD ID:

DXJ

Number of entries in BioLiP:

Chemical formula:

C13 H20 O

InChI:

InChI=1S/C13H20O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,9-10H,5,8H2,1-4H3/b10-6+,12-9+

InChIKey:

JXJIQCXXJGRKRJ-KOOBJXAQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(=CCC/C(=C/C=C/C(=O)C)/C)C
ACDLabs 12.01	[C@H](=CC(C)=O)\C=C(\CC\C=C(\C)C)C
OpenEye OEToolkits 2.0.6	CC(=CCCC(=CC=CC(=O)C)C)C
CACTVS 3.385	CC(C)=CCCC(C)=CC=CC(C)=O
CACTVS 3.385	CC(C)=CCC\C(C)=C\C=C\C(C)=O

Name:

(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one;
Pseudoionone

ChEMBL:

CHEMBL4469540

ZINC:

ZINC000002101359

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).