SEQ2FUN

BioLiP

PDB CCD ID: 3R4
Number of entries in BioLiP: 1
Chemical formula: C9 H4 Cl F O2 S
InChI: InChI=1S/C9H4ClFO2S/c10-7-5-2-1-4(11)3-6(5)14-8(7)9(12)13/h1-3H,(H,12,13)
InChIKey: HSRSWUJIPYUCSE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)c2sc1cc(F)ccc1c2Cl
OpenEye OEToolkits 1.9.2c1cc2c(cc1F)sc(c2Cl)C(=O)O
CACTVS 3.385OC(=O)c1sc2cc(F)ccc2c1Cl
Name:3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid
ChEMBL: CHEMBL5281064
ZINC: ZINC000000198793
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).