BioLiP

PDB

BioLiP

PDB CCD ID:

ID3

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/h7-8H,5-6,9H2,1-4H3/b8-7+

InChIKey:

PSQYTAPXSHCGMF-BQYQJAHWSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC(=O)/C=C/C1=C(C)CCCC1(C)C
CACTVS 3.370	CC(=O)C=CC1=C(C)CCCC1(C)C
OpenEye OEToolkits 1.7.0	CC1=C(C(CCC1)(C)C)C=CC(=O)C
OpenEye OEToolkits 1.7.0	CC1=C(C(CCC1)(C)C)/C=C/C(=O)C
ACDLabs 12.01	O=C(\C=C\C1=C(C)CCCC1(C)C)C

Name:

(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one;
beta-ionone

ChEMBL:

CHEMBL559945

ZINC:

ZINC000003881456

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).