BioLiP

PDB

BioLiP

PDB CCD ID:

VNL

Number of entries in BioLiP:

Chemical formula:

C8 H7 O4

InChI:

InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1

InChIKey:

WKOLLVMJNQIZCI-UHFFFAOYSA-M

SMILES:

Software	SMILES
ACDLabs 12.01	[O-]C(=O)c1cc(OC)c(O)cc1
OpenEye OEToolkits 1.7.0	COc1cc(ccc1O)C(=O)[O-]
CACTVS 3.370	COc1cc(ccc1O)C([O-])=O

Name:

4-HYDROXY-3-METHOXYBENZOATE;
vanillate

DrugBank:

DB02130

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).