BioLiP

PDB

BioLiP

PDB CCD ID:

A1IUB

Number of entries in BioLiP:

Chemical formula:

C13 H20 O

InChI:

InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+/t12-/m0/s1

InChIKey:

UZFLPKAIBPNNCA-GUOLPTJISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1=CCCC(C1C=CC(=O)C)(C)C
OpenEye OEToolkits 2.0.7	CC1=CCCC(C1/C=C/C(=O)C)(C)C
CACTVS 3.385	CC(=O)C=C[CH]1C(=CCCC1(C)C)C
CACTVS 3.385	CC(=O)\C=C\[C@H]1C(=CCCC1(C)C)C

Name:

alpha-ionone;
(~{E})-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-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).