SEQ2FUN

BioLiP

PDB CCD ID: H6N
Number of entries in BioLiP: 12
Chemical formula: C7 H6 O3
InChI: InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
InChIKey: IBGBGRVKPALMCQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(cc1C=O)O)O
CACTVS 3.385Oc1ccc(C=O)cc1O
Name:Protocatechuic aldehyde
ChEMBL: CHEMBL222021
DrugBank: DB11268
ZINC: ZINC000000013245
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).