BioLiP

PDB

BioLiP

PDB CCD ID:

A1EJG

Number of entries in BioLiP:

Chemical formula:

C15 H20 O

InChI:

InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12+

InChIKey:

GUUHFMWKWLOQMM-NTCAYCPXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCCC(\C=O)=C/c1ccccc1
CACTVS 3.385	CCCCCCC(C=O)=Cc1ccccc1
OpenEye OEToolkits 2.0.7	CCCCCC/C(=C\c1ccccc1)/C=O
OpenEye OEToolkits 2.0.7	CCCCCCC(=Cc1ccccc1)C=O

Name:

(2~{E})-2-(phenylmethylidene)octanal;
alpha-Hexylcinnamaldehyde;
Hexyl cinnamic aldehyde;
2-Benzylideneoctanal

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).