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BioLiP

PDB CCD ID: GFK
Number of entries in BioLiP: 1
Chemical formula: C19 H19 F3 N4 O3 S
InChI: InChI=1S/C19H19F3N4O3S/c1-28-12-2-3-13-14(10-12)30-18(23-13)16-24-17(29-25-16)11-5-8-26(9-6-11)15(27)4-7-19(20,21)22/h2-3,10-11H,4-9H2,1H3
InChIKey: MDFQKZXRTVTODM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc2c(c1)sc(n2)c3nc(on3)C4CCN(CC4)C(=O)CCC(F)(F)F
CACTVS 3.385COc1ccc2nc(sc2c1)c3noc(n3)C4CCN(CC4)C(=O)CCC(F)(F)F
Name:4,4,4-tris(fluoranyl)-1-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
ChEMBL: CHEMBL1945812
ZINC: ZINC000073198675
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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