SEQ2FUN

BioLiP

PDB CCD ID: A18
Number of entries in BioLiP: 1
Chemical formula: C12 H9 Cl O3
InChI: InChI=1S/C12H9ClO3/c13-10-4-2-1-3-8(10)7-9-5-6-11(16-9)12(14)15/h1-6H,7H2,(H,14,15)
InChIKey: YRUPEIZURHOLHV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Clc1ccccc1Cc2oc(cc2)C(=O)O
CACTVS 3.341OC(=O)c1oc(Cc2ccccc2Cl)cc1
OpenEye OEToolkits 1.5.0c1ccc(c(c1)Cc2ccc(o2)C(=O)O)Cl
Name:5-(2-CHLOROBENZYL)-2-FUROIC ACID
ChEMBL: CHEMBL197550
DrugBank: DB07308
ZINC: ZINC000016052425
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).