data_81O
#

_chem_comp.id                                   81O
_chem_comp.name                                 "5-[4-butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]-4,6-dimethyl-pyridine-3-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H26 F4 N2 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-11-12
_chem_comp.pdbx_modified_date                   2022-02-04
_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                       518.500
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    81O
_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       7VWE
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
81O  C1   C1   C  0  1  N  N  N  18.957  -1.771  34.566   7.932   1.380  -0.178  C1   81O   1  
81O  C10  C2   C  0  1  Y  N  N  16.520   4.898  35.833   2.233  -2.223   0.859  C10  81O   2  
81O  C11  C3   C  0  1  Y  N  N  17.390   3.818  35.901   3.223  -1.274   1.001  C11  81O   3  
81O  C12  C4   C  0  1  N  N  N  13.247   3.262  36.819   0.017  -0.630  -1.766  C12  81O   4  
81O  C13  C5   C  0  1  N  N  N  11.876   3.025  38.819  -2.306   0.103  -1.709  C13  81O   5  
81O  C15  C6   C  0  1  Y  N  N  12.434   4.250  40.982  -4.683   0.851  -1.667  C15  81O   6  
81O  C16  C7   C  0  1  Y  N  N  12.269   4.467  42.330  -5.796   1.292  -0.974  C16  81O   7  
81O  C17  C8   C  0  1  Y  N  N  11.373   3.683  43.040  -5.737   1.459   0.396  C17  81O   8  
81O  C18  C9   C  0  1  Y  N  N  10.650   2.712  42.370  -4.567   1.187   1.085  C18  81O   9  
81O  C19  C10  C  0  1  Y  N  N  10.829   2.516  41.013  -3.450   0.746   0.408  C19  81O  10  
81O  C2   C11  C  0  1  Y  N  N  18.827  -0.658  35.567   6.523   1.630   0.191  C2   81O  11  
81O  C20  C12  C  0  1  N  N  N  11.177   3.909  44.504  -6.953   1.942   1.145  C20  81O  12  
81O  C21  C13  C  0  1  N  N  N  14.647   7.034  36.443   0.329  -4.126   0.632  C21  81O  13  
81O  C22  C14  C  0  1  N  N  N  14.904   7.822  35.185  -0.848  -5.058   0.340  C22  81O  14  
81O  C23  C15  C  0  1  N  N  N  13.658   8.093  34.381  -0.731  -6.315   1.206  C23  81O  15  
81O  C24  C16  C  0  1  N  N  N  13.923   8.919  33.146  -1.908  -7.247   0.914  C24  81O  16  
81O  C4   C17  C  0  1  Y  N  N  11.726   3.293  40.284  -3.499   0.574  -0.977  C4   81O  17  
81O  C41  C18  C  0  1  Y  N  N  18.745   1.313  37.480   3.942   2.182   0.900  C41  81O  18  
81O  C42  C19  C  0  1  N  N  N  18.757   2.341  38.576   2.525   2.505   1.296  C42  81O  19  
81O  C44  C20  C  0  1  Y  N  N  19.652  -0.651  36.682   6.133   2.870   0.702  C44  81O  20  
81O  C45  C21  C  0  1  Y  N  N  17.915   0.392  35.376   5.559   0.630   0.029  C45  81O  21  
81O  C46  C22  C  0  1  N  N  N  17.008   0.458  34.164   5.930  -0.722  -0.523  C46  81O  22  
81O  C5   C23  C  0  1  Y  N  N  17.888   1.402  36.362   4.243   0.919   0.393  C5   81O  23  
81O  C6   C24  C  0  1  Y  N  N  16.946   2.548  36.259   3.179  -0.105   0.243  C6   81O  24  
81O  C7   C25  C  0  1  Y  N  N  15.595   2.396  36.566   2.135   0.101  -0.656  C7   81O  25  
81O  C8   C26  C  0  1  Y  N  N  14.703   3.452  36.498   1.147  -0.852  -0.794  C8   81O  26  
81O  C9   C27  C  0  1  Y  N  N  15.177   4.707  36.111   1.193  -2.015  -0.038  C9   81O  27  
81O  F29  F1   F  0  1  N  N  N  13.321   5.029  40.320  -4.742   0.682  -3.007  F29  81O  28  
81O  F30  F2   F  0  1  N  N  N  11.248   2.789  45.221  -7.718   2.765   0.312  F30  81O  29  
81O  F31  F3   F  0  1  N  N  N   9.993   4.445  44.785  -7.720   0.842   1.546  F31  81O  30  
81O  F32  F4   F  0  1  N  N  N  12.082   4.734  45.018  -6.550   2.665   2.273  F32  81O  31  
81O  N27  N1   N  0  1  N  N  N  12.943   3.549  38.215  -1.166  -0.163  -1.040  N27  81O  32  
81O  N43  N2   N  0  1  Y  N  N  19.610   0.298  37.624   4.880   3.099   1.033  N43  81O  33  
81O  O25  O1   O  0  1  N  N  N  17.925  -2.378  34.222   8.828   2.384  -0.133  O25  81O  34  
81O  O26  O2   O  0  1  N  N  N  20.095  -2.020  34.127   8.282   0.268  -0.517  O26  81O  35  
81O  O28  O3   O  0  1  N  N  N  11.043   2.349  38.217  -2.352  -0.045  -2.915  O28  81O  36  
81O  O33  O4   O  0  1  N  N  N  14.239   5.705  36.096   0.220  -2.953  -0.176  O33  81O  37  
81O  H1   H1   H  0  1  N  N  N  16.887   5.878  35.566   2.269  -3.131   1.442  H1   81O  38  
81O  H2   H2   H  0  1  N  N  N  18.435   3.967  35.671   4.031  -1.436   1.699  H2   81O  39  
81O  H3   H3   H  0  1  N  N  N  12.654   3.936  36.183   0.312   0.119  -2.501  H3   81O  40  
81O  H4   H4   H  0  1  N  N  N  12.971   2.219  36.605  -0.214  -1.566  -2.274  H4   81O  41  
81O  H5   H5   H  0  1  N  N  N  12.832   5.241  42.831  -6.712   1.506  -1.505  H5   81O  42  
81O  H6   H6   H  0  1  N  N  N   9.941   2.103  42.911  -4.530   1.320   2.156  H6   81O  43  
81O  H7   H7   H  0  1  N  N  N  10.263   1.746  40.509  -2.539   0.535   0.948  H7   81O  44  
81O  H8   H8   H  0  1  N  N  N  15.568   6.990  37.043   0.317  -3.844   1.685  H8   81O  45  
81O  H9   H9   H  0  1  N  N  N  13.852   7.522  37.026   1.264  -4.639   0.404  H9   81O  46  
81O  H10  H10  H  0  1  N  N  N  15.608   7.256  34.557  -1.783  -4.546   0.568  H10  81O  47  
81O  H11  H11  H  0  1  N  N  N  15.355   8.786  35.464  -0.836  -5.340  -0.713  H11  81O  48  
81O  H12  H12  H  0  1  N  N  N  12.941   8.633  35.017   0.204  -6.827   0.977  H12  81O  49  
81O  H13  H13  H  0  1  N  N  N  13.223   7.131  34.073  -0.743  -6.033   2.259  H13  81O  50  
81O  H14  H14  H  0  1  N  N  N  12.980   9.082  32.604  -2.843  -6.734   1.142  H14  81O  51  
81O  H15  H15  H  0  1  N  N  N  14.350   9.889  33.439  -1.896  -7.529  -0.139  H15  81O  52  
81O  H16  H16  H  0  1  N  N  N  14.633   8.388  32.495  -1.825  -8.142   1.530  H16  81O  53  
81O  H17  H17  H  0  1  N  N  N  19.506   2.063  39.332   1.992   2.916   0.439  H17  81O  54  
81O  H18  H18  H  0  1  N  N  N  19.010   3.324  38.153   2.025   1.597   1.633  H18  81O  55  
81O  H19  H19  H  0  1  N  N  N  17.763   2.388  39.045   2.531   3.237   2.105  H19  81O  56  
81O  H20  H20  H  0  1  N  N  N  20.366  -1.454  36.796   6.869   3.650   0.827  H20  81O  57  
81O  H21  H21  H  0  1  N  N  N  16.061  -0.056  34.386   6.315  -1.349   0.281  H21  81O  58  
81O  H22  H22  H  0  1  N  N  N  16.804   1.510  33.915   5.049  -1.191  -0.960  H22  81O  59  
81O  H23  H23  H  0  1  N  N  N  17.500  -0.032  33.311   6.696  -0.603  -1.290  H23  81O  60  
81O  H24  H24  H  0  1  N  N  N  15.233   1.424  36.866   2.098   1.006  -1.245  H24  81O  61  
81O  H25  H25  H  0  1  N  N  N  13.549   4.153  38.732  -1.130  -0.045  -0.078  H25  81O  62  
81O  H26  H26  H  0  1  N  N  N  18.148  -3.046  33.584   9.738   2.172  -0.384  H26  81O  63  
#   #
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
81O  C24  C23  SING  N  N   1  
81O  O26  C1   DOUB  N  N   2  
81O  C46  C45  SING  N  N   3  
81O  O25  C1   SING  N  N   4  
81O  C23  C22  SING  N  N   5  
81O  C1   C2   SING  N  N   6  
81O  C22  C21  SING  N  N   7  
81O  C45  C2   DOUB  Y  N   8  
81O  C45  C5   SING  Y  N   9  
81O  C2   C44  SING  Y  N  10  
81O  C10  C11  DOUB  Y  N  11  
81O  C10  C9   SING  Y  N  12  
81O  C11  C6   SING  Y  N  13  
81O  O33  C9   SING  N  N  14  
81O  O33  C21  SING  N  N  15  
81O  C9   C8   DOUB  Y  N  16  
81O  C6   C5   SING  N  N  17  
81O  C6   C7   DOUB  Y  N  18  
81O  C5   C41  DOUB  Y  N  19  
81O  C8   C7   SING  Y  N  20  
81O  C8   C12  SING  N  N  21  
81O  C44  N43  DOUB  Y  N  22  
81O  C12  N27  SING  N  N  23  
81O  C41  N43  SING  Y  N  24  
81O  C41  C42  SING  N  N  25  
81O  N27  C13  SING  N  N  26  
81O  O28  C13  DOUB  N  N  27  
81O  C13  C4   SING  N  N  28  
81O  C4   C15  DOUB  Y  N  29  
81O  C4   C19  SING  Y  N  30  
81O  F29  C15  SING  N  N  31  
81O  C15  C16  SING  Y  N  32  
81O  C19  C18  DOUB  Y  N  33  
81O  C16  C17  DOUB  Y  N  34  
81O  C18  C17  SING  Y  N  35  
81O  C17  C20  SING  N  N  36  
81O  C20  F31  SING  N  N  37  
81O  C20  F32  SING  N  N  38  
81O  C20  F30  SING  N  N  39  
81O  C10  H1   SING  N  N  40  
81O  C11  H2   SING  N  N  41  
81O  C12  H3   SING  N  N  42  
81O  C12  H4   SING  N  N  43  
81O  C16  H5   SING  N  N  44  
81O  C18  H6   SING  N  N  45  
81O  C19  H7   SING  N  N  46  
81O  C21  H8   SING  N  N  47  
81O  C21  H9   SING  N  N  48  
81O  C22  H10  SING  N  N  49  
81O  C22  H11  SING  N  N  50  
81O  C23  H12  SING  N  N  51  
81O  C23  H13  SING  N  N  52  
81O  C24  H14  SING  N  N  53  
81O  C24  H15  SING  N  N  54  
81O  C24  H16  SING  N  N  55  
81O  C42  H17  SING  N  N  56  
81O  C42  H18  SING  N  N  57  
81O  C42  H19  SING  N  N  58  
81O  C44  H20  SING  N  N  59  
81O  C46  H21  SING  N  N  60  
81O  C46  H22  SING  N  N  61  
81O  C46  H23  SING  N  N  62  
81O  C7   H24  SING  N  N  63  
81O  N27  H25  SING  N  N  64  
81O  O25  H26  SING  N  N  65  
#   #
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
81O  InChI             InChI                 1.03   "InChI=1S/C27H26F4N2O4/c1-4-5-10-37-23-9-6-17(24-15(2)21(26(35)36)14-32-16(24)3)11-18(23)13-33-25(34)20-8-7-19(12-22(20)28)27(29,30)31/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,33,34)(H,35,36)"  
81O  InChIKey          InChI                 1.03   UNUJRJCEJXKUFP-UHFFFAOYSA-N  
81O  SMILES_CANONICAL  CACTVS                3.385  "CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2F)C(F)(F)F)c3c(C)ncc(C(O)=O)c3C"  
81O  SMILES            CACTVS                3.385  "CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2F)C(F)(F)F)c3c(C)ncc(C(O)=O)c3C"  
81O  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2F)C(F)(F)F)c3c(c(cnc3C)C(=O)O)C"  
81O  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2F)C(F)(F)F)c3c(c(cnc3C)C(=O)O)C"  
#
_pdbx_chem_comp_identifier.comp_id          81O
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "5-[4-butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]-4,6-dimethyl-pyridine-3-carboxylic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
81O  "Create component"  2021-11-12  PDBJ  
81O  "Initial release"   2022-02-09  RCSB  
##
