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BioLiP

PDB CCD ID: 6RI
Number of entries in BioLiP: 2
Chemical formula: C23 H18 F4 N2 O3
InChI: InChI=1S/C23H18F4N2O3/c24-17-5-7-18(8-6-17)29-21(31)22(12-32-13-22)16-3-1-14(2-4-16)19-10-28-20(23(25,26)27)9-15(19)11-30/h1-10,30H,11-13H2,(H,29,31)
InChIKey: KTZHBUHZJXHRMG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OCc1cc(ncc1c2ccc(cc2)C3(COC3)C(=O)Nc4ccc(F)cc4)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(ccc1c2cnc(cc2CO)C(F)(F)F)C3(COC3)C(=O)Nc4ccc(cc4)F
ACDLabs 12.01O=C(Nc1ccc(F)cc1)C1(COC1)c1ccc(cc1)c1cnc(cc1CO)C(F)(F)F
Name:N-(4-fluorophenyl)-3-{4-[4-(hydroxymethyl)-6-(trifluoromethyl)pyridin-3-yl]phenyl}oxetane-3-carboxamide
ChEMBL: CHEMBL5192977
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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