data_5VX
#

_chem_comp.id                                   5VX
_chem_comp.name                                 "1-[6-[3-(dimethylcarbamoyl)phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H15 F3 N4 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-07-14
_chem_comp.pdbx_modified_date                   2021-11-12
_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                       404.343
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    5VX
_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       7P5E
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
5VX  C1   C1   C  0  1  N  N  N   9.365  63.836  28.529   4.789   3.636  -0.705  C1   5VX   1  
5VX  C3   C2   C  0  1  N  N  N  10.526  66.012  28.654   5.695   1.321  -1.210  C3   5VX   2  
5VX  C6   C3   C  0  1  Y  N  N  11.955  65.124  31.037   3.505   0.165   0.147  C6   5VX   3  
5VX  C7   C4   C  0  1  Y  N  N  11.609  66.244  31.783   4.613  -0.681   0.220  C7   5VX   4  
5VX  C8   C5   C  0  1  Y  N  N  12.582  66.996  32.406   4.439  -2.050   0.232  C8   5VX   5  
5VX  C10  C6   C  0  1  Y  N  N  14.290  65.518  31.547   2.055  -1.757   0.098  C10  5VX   6  
5VX  C11  C7   C  0  1  Y  N  N  13.294  64.771  30.925   2.222  -0.376   0.086  C11  5VX   7  
5VX  C12  C8   C  0  1  Y  N  N  15.715  65.123  31.415   0.692  -2.341   0.032  C12  5VX   8  
5VX  C13  C9   C  0  1  Y  N  N  16.531  64.875  32.514   0.526  -3.718   0.148  C13  5VX   9  
5VX  C14  C10  C  0  1  Y  N  N  17.851  64.510  32.309  -0.751  -4.253   0.085  C14  5VX  10  
5VX  C15  C11  C  0  1  Y  N  N  18.318  64.403  31.023  -1.821  -3.392  -0.092  C15  5VX  11  
5VX  C16  C12  C  0  1  Y  N  N  17.440  64.665  29.992  -1.586  -2.026  -0.202  C16  5VX  12  
5VX  N18  N1   N  0  1  Y  N  N  17.790  64.596  28.629  -2.662  -1.151  -0.375  N18  5VX  13  
5VX  C21  C13  C  0  1  Y  N  N  17.990  64.223  26.470  -3.925   0.647  -0.366  C21  5VX  14  
5VX  C22  C14  C  0  1  N  N  N  17.883  63.793  25.056  -4.399   2.026  -0.164  C22  5VX  15  
5VX  C25  C15  C  0  1  Y  N  N  17.235  63.911  27.599  -2.684   0.148  -0.024  C25  5VX  16  
5VX  C26  C16  C  0  1  N  N  N  16.041  63.012  27.762  -1.561   0.917   0.623  C26  5VX  17  
5VX  N2   N2   N  0  1  N  N  N  10.330  64.683  29.221   4.696   2.181  -0.571  N2   5VX  18  
5VX  C4   C17  C  0  1  N  N  N  10.943  64.266  30.339   3.691   1.632   0.140  C4   5VX  19  
5VX  O5   O1   O  0  1  N  N  N  10.697  63.168  30.830   2.938   2.343   0.776  O5   5VX  20  
5VX  C9   C18  C  0  1  Y  N  N  13.914  66.635  32.288   3.169  -2.591   0.171  C9   5VX  21  
5VX  N17  N3   N  0  1  Y  N  N  16.171  65.017  30.161  -0.357  -1.545  -0.132  N17  5VX  22  
5VX  N19  N4   N  0  1  Y  N  N  18.866  65.342  28.226  -3.897  -1.476  -0.947  N19  5VX  23  
5VX  C20  C19  C  0  1  Y  N  N  18.975  65.108  26.930  -4.656  -0.416  -0.946  C20  5VX  24  
5VX  O23  O2   O  0  1  N  N  N  18.912  63.656  24.384  -3.669   2.851   0.349  O23  5VX  25  
5VX  O24  O3   O  0  1  N  N  N  16.720  63.595  24.622  -5.643   2.375  -0.549  O24  5VX  26  
5VX  F27  F1   F  0  1  N  N  N  16.077  62.356  28.920  -0.752   1.484  -0.368  F27  5VX  27  
5VX  F28  F2   F  0  1  N  N  N  14.879  63.652  27.733  -2.092   1.930   1.428  F28  5VX  28  
5VX  F29  F3   F  0  1  N  N  N  15.992  62.073  26.823  -0.795   0.050   1.410  F29  5VX  29  
5VX  H31  H1   H  0  1  N  N  N   9.298  62.864  29.039   4.234   3.956  -1.587  H31  5VX  30  
5VX  H32  H2   H  0  1  N  N  N   8.379  64.323  28.536   4.368   4.111   0.181  H32  5VX  31  
5VX  H30  H3   H  0  1  N  N  N   9.691  63.683  27.490   5.835   3.925  -0.809  H30  5VX  32  
5VX  H35  H4   H  0  1  N  N  N  11.270  66.560  29.251   6.157   1.855  -2.040  H35  5VX  33  
5VX  H33  H5   H  0  1  N  N  N  10.884  65.919  27.618   6.460   1.050  -0.482  H33  5VX  34  
5VX  H34  H6   H  0  1  N  N  N   9.572  66.559  28.665   5.213   0.417  -1.583  H34  5VX  35  
5VX  H36  H7   H  0  1  N  N  N  10.571  66.527  31.875   5.608  -0.264   0.268  H36  5VX  36  
5VX  H37  H8   H  0  1  N  N  N  12.306  67.865  32.985   5.299  -2.701   0.289  H37  5VX  37  
5VX  H39  H9   H  0  1  N  N  N  13.567  63.902  30.345   1.361   0.274   0.029  H39  5VX  38  
5VX  H40  H10  H  0  1  N  N  N  16.139  64.966  33.516   1.382  -4.362   0.286  H40  5VX  39  
5VX  H41  H11  H  0  1  N  N  N  18.502  64.313  33.148  -0.908  -5.318   0.173  H41  5VX  40  
5VX  H42  H12  H  0  1  N  N  N  19.342  64.122  30.824  -2.829  -3.778  -0.146  H42  5VX  41  
5VX  H38  H13  H  0  1  N  N  N  14.672  67.229  32.778   3.040  -3.664   0.180  H38  5VX  42  
5VX  H43  H14  H  0  1  N  N  N  19.734  65.547  26.299  -5.668  -0.360  -1.321  H43  5VX  43  
5VX  H1   H15  H  0  1  N  N  N  16.763  63.328  23.711  -5.909   3.292  -0.396  H1   5VX  44  
#   #
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
5VX  O23  C22  DOUB  N  N   1  
5VX  O24  C22  SING  N  N   2  
5VX  C22  C21  SING  N  N   3  
5VX  C21  C20  SING  Y  N   4  
5VX  C21  C25  DOUB  Y  N   5  
5VX  F29  C26  SING  N  N   6  
5VX  C20  N19  DOUB  Y  N   7  
5VX  C25  C26  SING  N  N   8  
5VX  C25  N18  SING  Y  N   9  
5VX  F28  C26  SING  N  N  10  
5VX  C26  F27  SING  N  N  11  
5VX  N19  N18  SING  Y  N  12  
5VX  C1   N2   SING  N  N  13  
5VX  N18  C16  SING  N  N  14  
5VX  C3   N2   SING  N  N  15  
5VX  N2   C4   SING  N  N  16  
5VX  C16  N17  DOUB  Y  N  17  
5VX  C16  C15  SING  Y  N  18  
5VX  N17  C12  SING  Y  N  19  
5VX  C4   O5   DOUB  N  N  20  
5VX  C4   C6   SING  N  N  21  
5VX  C11  C6   DOUB  Y  N  22  
5VX  C11  C10  SING  Y  N  23  
5VX  C15  C14  DOUB  Y  N  24  
5VX  C6   C7   SING  Y  N  25  
5VX  C12  C10  SING  N  N  26  
5VX  C12  C13  DOUB  Y  N  27  
5VX  C10  C9   DOUB  Y  N  28  
5VX  C7   C8   DOUB  Y  N  29  
5VX  C9   C8   SING  Y  N  30  
5VX  C14  C13  SING  Y  N  31  
5VX  C1   H31  SING  N  N  32  
5VX  C1   H32  SING  N  N  33  
5VX  C1   H30  SING  N  N  34  
5VX  C3   H35  SING  N  N  35  
5VX  C3   H33  SING  N  N  36  
5VX  C3   H34  SING  N  N  37  
5VX  C7   H36  SING  N  N  38  
5VX  C8   H37  SING  N  N  39  
5VX  C11  H39  SING  N  N  40  
5VX  C13  H40  SING  N  N  41  
5VX  C14  H41  SING  N  N  42  
5VX  C15  H42  SING  N  N  43  
5VX  C9   H38  SING  N  N  44  
5VX  C20  H43  SING  N  N  45  
5VX  O24  H1   SING  N  N  46  
#   #
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
5VX  InChI             InChI                 1.03   "InChI=1S/C19H15F3N4O3/c1-25(2)17(27)12-6-3-5-11(9-12)14-7-4-8-15(24-14)26-16(19(20,21)22)13(10-23-26)18(28)29/h3-10H,1-2H3,(H,28,29)"  
5VX  InChIKey          InChI                 1.03   FRRZRAZHHYLGGZ-UHFFFAOYSA-N  
5VX  SMILES_CANONICAL  CACTVS                3.385  "CN(C)C(=O)c1cccc(c1)c2cccc(n2)n3ncc(C(O)=O)c3C(F)(F)F"  
5VX  SMILES            CACTVS                3.385  "CN(C)C(=O)c1cccc(c1)c2cccc(n2)n3ncc(C(O)=O)c3C(F)(F)F"  
5VX  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN(C)C(=O)c1cccc(c1)c2cccc(n2)n3c(c(cn3)C(=O)O)C(F)(F)F"  
5VX  SMILES            "OpenEye OEToolkits"  2.0.7  "CN(C)C(=O)c1cccc(c1)c2cccc(n2)n3c(c(cn3)C(=O)O)C(F)(F)F"  
#
_pdbx_chem_comp_identifier.comp_id          5VX
_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       "1-[6-[3-(dimethylcarbamoyl)phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-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
5VX  "Create component"  2021-07-14  PDBE  
5VX  "Initial release"   2021-11-17  RCSB  
##
