data_6RI
#

_chem_comp.id                                   6RI
_chem_comp.name                                 "N-(4-fluorophenyl)-3-{4-[4-(hydroxymethyl)-6-(trifluoromethyl)pyridin-3-yl]phenyl}oxetane-3-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H18 F4 N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-08-10
_chem_comp.pdbx_modified_date                   2022-03-11
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       446.394
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    6RI
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       7RRC
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
6RI  C2   C1   C  0  1  N  N  N  59.679  51.934  17.531  -3.468   0.589   0.111  C2   6RI   1  
6RI  C4   C2   C  0  1  Y  N  N  57.728  50.439  17.656  -5.714  -0.193   0.018  C4   6RI   2  
6RI  C5   C3   C  0  1  Y  N  N  56.461  50.252  17.119  -6.878  -0.077  -0.731  C5   6RI   3  
6RI  C6   C4   C  0  1  Y  N  N  55.561  49.396  17.735  -7.794  -1.111  -0.746  C6   6RI   4  
6RI  C7   C5   C  0  1  Y  N  N  55.918  48.731  18.890  -7.552  -2.262  -0.014  C7   6RI   5  
6RI  C11  C6   C  0  1  N  N  N  60.451  52.918  16.713  -2.466   1.712   0.034  C11  6RI   6  
6RI  C12  C7   C  0  1  N  N  N  59.595  54.057  16.055  -2.791   2.786  -1.010  C12  6RI   7  
6RI  C15  C8   C  0  1  Y  N  N  61.433  52.162  15.846  -1.035   1.241   0.026  C15  6RI   8  
6RI  C16  C9   C  0  1  Y  N  N  62.595  51.678  16.446  -0.638   0.255  -0.859  C16  6RI   9  
6RI  C17  C10  C  0  1  Y  N  N  63.522  50.985  15.713   0.672  -0.179  -0.871  C17  6RI  10  
6RI  C18  C11  C  0  1  Y  N  N  63.329  50.742  14.353   1.596   0.378   0.011  C18  6RI  11  
6RI  C19  C12  C  0  1  Y  N  N  62.158  51.209  13.752   1.191   1.371   0.901  C19  6RI  12  
6RI  C21  C13  C  0  1  Y  N  N  64.395  49.991  13.626   3.006  -0.085   0.003  C21  6RI  13  
6RI  C24  C14  C  0  1  Y  N  N  66.575  48.758  12.442   5.567  -1.012  -0.008  C24  6RI  14  
6RI  C27  C15  C  0  1  N  N  N  62.824  48.246  12.537   3.781   2.316  -0.122  C27  6RI  15  
6RI  O28  O1   O  0  1  N  N  N  62.250  48.756  11.334   5.019   3.027  -0.184  O28  6RI  16  
6RI  O1   O2   O  0  1  N  N  N  60.096  51.700  18.651  -3.088  -0.556   0.242  O1   6RI  17  
6RI  N3   N1   N  0  1  N  N  N  58.572  51.343  16.985  -4.787   0.856   0.038  N3   6RI  18  
6RI  F8   F1   F  0  1  N  N  N  55.069  47.895  19.480  -8.450  -3.272  -0.030  F8   6RI  19  
6RI  C9   C16  C  0  1  Y  N  N  57.168  48.921  19.450  -6.392  -2.379   0.732  C9   6RI  20  
6RI  C10  C17  C  0  1  Y  N  N  58.059  49.772  18.846  -5.474  -1.348   0.749  C10  6RI  21  
6RI  O13  O3   O  0  1  N  N  N  60.557  54.999  16.571  -3.596   3.446  -0.024  O13  6RI  22  
6RI  C14  C18  C  0  1  N  N  N  61.046  54.072  17.569  -2.747   2.883   0.984  C14  6RI  23  
6RI  C20  C19  C  0  1  Y  N  N  61.217  51.900  14.500  -0.120   1.802   0.900  C20  6RI  24  
6RI  C22  C20  C  0  1  Y  N  N  65.729  50.424  13.803   3.304  -1.445   0.056  C22  6RI  25  
6RI  N23  N2   N  0  1  Y  N  N  66.751  49.811  13.228   4.555  -1.857   0.049  N23  6RI  26  
6RI  C25  C21  C  0  1  Y  N  N  65.298  48.259  12.216   5.352   0.352  -0.074  C25  6RI  27  
6RI  C26  C22  C  0  1  Y  N  N  64.179  48.861  12.802   4.055   0.835  -0.064  C26  6RI  28  
6RI  C29  C23  C  0  1  N  N  N  67.772  48.083  11.813   6.977  -1.543  -0.014  C29  6RI  29  
6RI  F30  F2   F  0  1  N  N  N  68.937  48.761  12.154   6.950  -2.940  -0.068  F30  6RI  30  
6RI  F31  F3   F  0  1  N  N  N  67.921  46.795  12.315   7.658  -1.046  -1.131  F31  6RI  31  
6RI  F32  F4   F  0  1  N  N  N  67.599  48.001  10.435   7.634  -1.134   1.152  F32  6RI  32  
6RI  H1   H1   H  0  1  N  N  N  56.176  50.775  16.218  -7.067   0.820  -1.300  H1   6RI  33  
6RI  H2   H2   H  0  1  N  N  N  54.579  49.250  17.310  -8.700  -1.021  -1.327  H2   6RI  34  
6RI  H3   H3   H  0  1  N  N  N  58.581  54.165  16.468  -1.922   3.367  -1.319  H3   6RI  35  
6RI  H4   H4   H  0  1  N  N  N  59.541  54.013  14.957  -3.366   2.408  -1.856  H4   6RI  36  
6RI  H5   H5   H  0  1  N  N  N  62.766  51.851  17.498  -1.355  -0.176  -1.541  H5   6RI  37  
6RI  H6   H6   H  0  1  N  N  N  64.417  50.621  16.196   0.980  -0.949  -1.562  H6   6RI  38  
6RI  H7   H7   H  0  1  N  N  N  61.985  51.031  12.701   1.903   1.806   1.586  H7   6RI  39  
6RI  H8   H8   H  0  1  N  N  N  62.155  48.476  13.379   3.232   2.619   0.769  H8   6RI  40  
6RI  H9   H9   H  0  1  N  N  N  62.937  47.156  12.446   3.188   2.541  -1.009  H9   6RI  41  
6RI  H10  H10  H  0  1  N  N  N  61.401  48.354  11.192   4.919   3.988  -0.224  H10  6RI  42  
6RI  H11  H11  H  0  1  N  N  N  58.346  51.571  16.038  -5.094   1.776   0.001  H11  6RI  43  
6RI  H12  H12  H  0  1  N  N  N  57.441  48.403  20.357  -6.205  -3.278   1.301  H12  6RI  44  
6RI  H13  H13  H  0  1  N  N  N  59.029  49.931  19.293  -4.569  -1.440   1.332  H13  6RI  45  
6RI  H14  H14  H  0  1  N  N  N  62.141  54.047  17.671  -3.284   2.589   1.887  H14  6RI  46  
6RI  H15  H15  H  0  1  N  N  N  60.588  54.187  18.562  -1.867   3.489   1.197  H15  6RI  47  
6RI  H16  H16  H  0  1  N  N  N  60.305  52.238  14.030  -0.435   2.571   1.589  H16  6RI  48  
6RI  H17  H17  H  0  1  N  N  N  65.920  51.284  14.428   2.503  -2.168   0.104  H17  6RI  49  
6RI  H18  H18  H  0  1  N  N  N  65.168  47.396  11.580   6.188   1.034  -0.120  H18  6RI  50  
#   #
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
6RI  F32  C29  SING  N  N   1  
6RI  O28  C27  SING  N  N   2  
6RI  C29  F30  SING  N  N   3  
6RI  C29  F31  SING  N  N   4  
6RI  C29  C24  SING  N  N   5  
6RI  C25  C24  DOUB  Y  N   6  
6RI  C25  C26  SING  Y  N   7  
6RI  C24  N23  SING  Y  N   8  
6RI  C27  C26  SING  N  N   9  
6RI  C26  C21  DOUB  Y  N  10  
6RI  N23  C22  DOUB  Y  N  11  
6RI  C21  C22  SING  Y  N  12  
6RI  C21  C18  SING  N  N  13  
6RI  C19  C18  DOUB  Y  N  14  
6RI  C19  C20  SING  Y  N  15  
6RI  C18  C17  SING  Y  N  16  
6RI  C20  C15  DOUB  Y  N  17  
6RI  C17  C16  DOUB  Y  N  18  
6RI  C15  C16  SING  Y  N  19  
6RI  C15  C11  SING  N  N  20  
6RI  C12  O13  SING  N  N  21  
6RI  C12  C11  SING  N  N  22  
6RI  O13  C14  SING  N  N  23  
6RI  C11  C2   SING  N  N  24  
6RI  C11  C14  SING  N  N  25  
6RI  N3   C2   SING  N  N  26  
6RI  N3   C4   SING  N  N  27  
6RI  C5   C4   DOUB  Y  N  28  
6RI  C5   C6   SING  Y  N  29  
6RI  C2   O1   DOUB  N  N  30  
6RI  C4   C10  SING  Y  N  31  
6RI  C6   C7   DOUB  Y  N  32  
6RI  C10  C9   DOUB  Y  N  33  
6RI  C7   C9   SING  Y  N  34  
6RI  C7   F8   SING  N  N  35  
6RI  C5   H1   SING  N  N  36  
6RI  C6   H2   SING  N  N  37  
6RI  C12  H3   SING  N  N  38  
6RI  C12  H4   SING  N  N  39  
6RI  C16  H5   SING  N  N  40  
6RI  C17  H6   SING  N  N  41  
6RI  C19  H7   SING  N  N  42  
6RI  C27  H8   SING  N  N  43  
6RI  C27  H9   SING  N  N  44  
6RI  O28  H10  SING  N  N  45  
6RI  N3   H11  SING  N  N  46  
6RI  C9   H12  SING  N  N  47  
6RI  C10  H13  SING  N  N  48  
6RI  C14  H14  SING  N  N  49  
6RI  C14  H15  SING  N  N  50  
6RI  C20  H16  SING  N  N  51  
6RI  C22  H17  SING  N  N  52  
6RI  C25  H18  SING  N  N  53  
#   #
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
6RI  SMILES            ACDLabs               12.01  "O=C(Nc1ccc(F)cc1)C1(COC1)c1ccc(cc1)c1cnc(cc1CO)C(F)(F)F"  
6RI  InChI             InChI                 1.03   "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)"  
6RI  InChIKey          InChI                 1.03   KTZHBUHZJXHRMG-UHFFFAOYSA-N  
6RI  SMILES_CANONICAL  CACTVS                3.385  "OCc1cc(ncc1c2ccc(cc2)C3(COC3)C(=O)Nc4ccc(F)cc4)C(F)(F)F"  
6RI  SMILES            CACTVS                3.385  "OCc1cc(ncc1c2ccc(cc2)C3(COC3)C(=O)Nc4ccc(F)cc4)C(F)(F)F"  
6RI  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1c2cnc(cc2CO)C(F)(F)F)C3(COC3)C(=O)Nc4ccc(cc4)F"  
6RI  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1c2cnc(cc2CO)C(F)(F)F)C3(COC3)C(=O)Nc4ccc(cc4)F"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
6RI  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(4-fluorophenyl)-3-{4-[4-(hydroxymethyl)-6-(trifluoromethyl)pyridin-3-yl]phenyl}oxetane-3-carboxamide"  
6RI  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-(4-fluorophenyl)-3-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)pyridin-3-yl]phenyl]oxetane-3-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
6RI  "Create component"  2021-08-10  RCSB  
6RI  "Initial release"   2022-03-16  RCSB  
##
