BioLiP

PDB

BioLiP

PDB CCD ID:

SZQ

Number of entries in BioLiP:

Chemical formula:

C11 H12 O4

InChI:

InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4+

InChIKey:

AUJXJFHANFIVKH-GQCTYLIASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc(ccc1O)C=CC(=O)OC
OpenEye OEToolkits 2.0.7	COc1cc(ccc1O)/C=C/C(=O)OC
CACTVS 3.385	COC(=O)C=Cc1ccc(O)c(OC)c1
CACTVS 3.385	COC(=O)\C=C\c1ccc(O)c(OC)c1

Name:

Trans-methylferulate;
methyl (~{E})-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoate

ChEMBL:

CHEMBL32969

ZINC:

ZINC000001621053

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).