BioLiP

PDB

BioLiP

PDB CCD ID:

9Y6

Number of entries in BioLiP:

Chemical formula:

C9 H8 O

InChI:

InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+

InChIKey:

KJPRLNWUNMBNBZ-QPJJXVBHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=CC=Cc1ccccc1
OpenEye OEToolkits 2.0.6	c1ccc(cc1)/C=C/C=O
CACTVS 3.385	O=C/C=C/c1ccccc1
OpenEye OEToolkits 2.0.6	c1ccc(cc1)C=CC=O
ACDLabs 12.01	c1cccc(c1)C=[C@H]C=O

Name:

(2E)-3-phenylprop-2-enal;
Trans-Cinnamaldehyde

ChEMBL:

CHEMBL293492

DrugBank:

DB14184

ZINC:

ZINC000001532777

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).