SEQ2FUN

BioLiP

PDB CCD ID: 1XS
Number of entries in BioLiP: 3
Chemical formula: C11 H6 Cl F O3
InChI: InChI=1S/C11H6ClFO3/c12-7-5-6(1-2-8(7)13)9-3-4-10(16-9)11(14)15/h1-5H,(H,14,15)
InChIKey: MGUVQRGVUWXOGD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1oc(cc1)c2ccc(F)c(Cl)c2
OpenEye OEToolkits 1.7.6c1cc(c(cc1c2ccc(o2)C(=O)O)Cl)F
ACDLabs 12.01Fc1ccc(cc1Cl)c2oc(C(=O)O)cc2
Name:5-(3-chloro-4-fluorophenyl)furan-2-carboxylic acid
ChEMBL: CHEMBL3088226
ZINC: ZINC000004868352
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).