SEQ2FUN

BioLiP

PDB CCD ID: 0HN
Number of entries in BioLiP: 4
Chemical formula: C8 H6 O4
InChI: InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)
InChIKey: VDVJGIYXDVPQLP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2c(cc1C(=O)O)OCO2
CACTVS 3.370OC(=O)c1ccc2OCOc2c1
ACDLabs 12.01O=C(O)c1ccc2OCOc2c1
Name:1,3-benzodioxole-5-carboxylic acid;
benzo[d][1,3]dioxole-5-carboxylic acid
ChEMBL: CHEMBL573781
ZINC: ZINC000000158540
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).