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BioLiP

PDB CCD ID: K3T
Number of entries in BioLiP: 1
Chemical formula: C12 H8 Cl F N2 O S2
InChI: InChI=1S/C12H8ClFN2OS2/c13-9-7-2-1-6(14)5-8(7)19-10(9)11(17)16-12-15-3-4-18-12/h1-2,5H,3-4H2,(H,15,16,17)
InChIKey: WIYIHXHWMONCNB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(cc1F)sc(c2Cl)C(=O)NC3=NCCS3
CACTVS 3.385Fc1ccc2c(Cl)c(sc2c1)C(=O)NC3=NCCS3
Name:3-chloranyl-~{N}-(4,5-dihydro-1,3-thiazol-2-yl)-6-fluoranyl-1-benzothiophene-2-carboxamide
ChEMBL: CHEMBL1527187
ZINC: ZINC000003270391
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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