BioLiP

PDB

BioLiP

PDB CCD ID:

SNY

Number of entries in BioLiP:

Chemical formula:

C11 H12 O4

InChI:

InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+

InChIKey:

CDICDSOGTRCHMG-ONEGZZNKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	COc1cc(cc(c1O)OC)C=CC=O
OpenEye OEToolkits 1.7.0	COc1cc(cc(c1O)OC)/C=C/C=O
ACDLabs 12.01	O=C\C=C\c1cc(OC)c(O)c(OC)c1
CACTVS 3.370	COc1cc(\C=C\C=O)cc(OC)c1O
CACTVS 3.370	COc1cc(C=CC=O)cc(OC)c1O

Name:

(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal;
Sinapaldehyde

ChEMBL:

CHEMBL225067

ZINC:

ZINC000001530242

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).