SEQ2FUN

BioLiP

PDB CCD ID: HF9
Number of entries in BioLiP: 2
Chemical formula: C8 H8 O4
InChI: InChI=1S/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H3
InChIKey: IIFCLXHRIYTHPV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)c1ccc(cc1O)O
CACTVS 3.385COC(=O)c1ccc(O)cc1O
Name:methyl 2,4-bis(oxidanyl)benzoate
ChEMBL: CHEMBL486026
ZINC: ZINC000000080786
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).