BioLiP

PDB

BioLiP

PDB CCD ID:

ZYC

Number of entries in BioLiP:

Chemical formula:

C12 H14 O4

InChI:

InChI=1S/C12H14O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4-8,13H,3H2,1-2H3/b7-5+

InChIKey:

ATJVZXXHKSYELS-FNORWQNLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CCOC(=O)C=Cc1ccc(c(c1)OC)O
OpenEye OEToolkits 1.7.0	CCOC(=O)/C=C/c1ccc(c(c1)OC)O
CACTVS 3.370	CCOC(=O)\C=C\c1ccc(O)c(OC)c1
CACTVS 3.370	CCOC(=O)C=Cc1ccc(O)c(OC)c1
ACDLabs 12.01	O=C(OCC)\C=C\c1cc(OC)c(O)cc1

Name:

ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;
ethyl ferulate

ChEMBL:

CHEMBL286796

DrugBank:

DB11285

ZINC:

ZINC000000160496

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).