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BioLiP

PDB CCD ID: 61X
Number of entries in BioLiP: 3
Chemical formula: C23 H16 F3 N O3 S
InChI: InChI=1S/C23H16F3NO3S/c1-31(28,29)18-8-3-7-17(14-18)30-16-6-2-5-15(13-16)19-11-12-27-22-20(19)9-4-10-21(22)23(24,25)26/h2-14H,1H3
InChIKey: DZEKZLIXNYUATR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CS(=O)(=O)c1cccc(c1)Oc2cccc(c2)c3ccnc4c3cccc4C(F)(F)F
ACDLabs 11.02O=S(=O)(c4cccc(Oc3cccc(c1c2cccc(c2ncc1)C(F)(F)F)c3)c4)C
CACTVS 3.352C[S](=O)(=O)c1cccc(Oc2cccc(c2)c3ccnc4c3cccc4C(F)(F)F)c1
Name:4-{3-[3-(methylsulfonyl)phenoxy]phenyl}-8-(trifluoromethyl)quinoline
ChEMBL: CHEMBL593241
ZINC: ZINC000044460342
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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