data_QJ5
#

_chem_comp.id                                   QJ5
_chem_comp.name                                 "5-cyclopropyl-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H23 N3 O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-06-17
_chem_comp.pdbx_modified_date                   2021-04-09
_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                       425.501
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QJ5
_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       6ZF2
_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
QJ5  C1   C1   C  0  1  Y  N  N  -2.445  43.163   -4.756  -0.486  -2.403   0.062  C1   QJ5   1  
QJ5  C10  C2   C  0  1  N  N  N  -4.471  43.964   -8.745   3.296   0.844   1.457  C10  QJ5   2  
QJ5  C11  C3   C  0  1  N  N  N  -5.774  44.676   -8.962   3.266   2.372   1.377  C11  QJ5   3  
QJ5  C12  C4   C  0  1  N  N  N  -5.152  44.696   -7.629   1.963   1.588   1.546  C12  QJ5   4  
QJ5  C13  C5   C  0  1  Y  N  N  -2.752  42.805   -6.056   0.649  -1.852  -0.518  C13  QJ5   5  
QJ5  C14  C6   C  0  1  Y  N  N  -1.099  46.495   -5.122  -3.213  -0.590  -0.285  C14  QJ5   6  
QJ5  C15  C7   C  0  1  Y  N  N  -2.297  46.925   -5.659  -3.611   0.066  -1.435  C15  QJ5   7  
QJ5  C16  C8   C  0  1  Y  N  N  -2.285  47.846   -6.689  -3.691   1.446  -1.451  C16  QJ5   8  
QJ5  C17  C9   C  0  1  Y  N  N  -1.098  48.347   -7.198  -3.372   2.170  -0.317  C17  QJ5   9  
QJ5  C18  C10  C  0  1  N  N  N  -1.115  49.356   -8.321  -3.458   3.674  -0.335  C18  QJ5  10  
QJ5  C19  C11  C  0  1  N  N  N   0.136  50.168   -8.505  -4.861   4.109   0.092  C19  QJ5  11  
QJ5  C2   C12  C  0  1  Y  N  N  -3.319  42.871   -3.725  -0.536  -2.597   1.437  C2   QJ5  12  
QJ5  C20  C13  C  0  1  N  N  N  -0.023  51.274   -9.536  -4.949   5.637   0.075  C20  QJ5  13  
QJ5  C21  C14  C  0  1  Y  N  N   0.090  47.903   -6.641  -2.974   1.513   0.832  C21  QJ5  14  
QJ5  C22  C15  C  0  1  Y  N  N   0.101  46.982   -5.609  -2.900   0.133   0.850  C22  QJ5  15  
QJ5  C3   C16  C  0  1  Y  N  N  -4.489  42.183   -3.993   0.543  -2.246   2.226  C3   QJ5  16  
QJ5  C4   C17  C  0  1  Y  N  N  -4.800  41.799   -5.279   1.675  -1.702   1.650  C4   QJ5  17  
QJ5  C5   C18  C  0  1  Y  N  N  -3.932  42.128   -6.303   1.730  -1.501   0.276  C5   QJ5  18  
QJ5  C6   C19  C  0  1  Y  N  N  -4.581  40.351   -9.239   4.521  -0.621  -1.733  C6   QJ5  19  
QJ5  C7   C20  C  0  1  Y  N  N  -4.685  41.618   -9.786   4.633   0.320  -0.684  C7   QJ5  20  
QJ5  C8   C21  C  0  1  N  N  N  -4.977  41.984  -11.149   5.670   1.357  -0.546  C8   QJ5  21  
QJ5  C9   C22  C  0  1  Y  N  N  -4.462  42.500   -8.741   3.587   0.086   0.188  C9   QJ5  22  
QJ5  N1   N1   N  0  1  N  N  N  -1.236  43.868   -4.517  -1.577  -2.757  -0.734  N1   QJ5  23  
QJ5  N2   N2   N  0  1  Y  N  N  -4.226  41.735   -7.639   2.877  -0.944  -0.306  N2   QJ5  24  
QJ5  N3   N3   N  0  1  Y  N  N  -4.311  40.406   -7.949   3.476  -1.365  -1.498  N3   QJ5  25  
QJ5  O1   O1   O  0  1  N  N  N   0.165  45.382   -3.159  -3.233  -2.743   1.095  O1   QJ5  26  
QJ5  O2   O2   O  0  1  N  N  N  -4.850  43.142  -11.491   6.568   1.546  -1.533  O2   QJ5  27  
QJ5  O3   O3   O  0  1  N  N  N  -5.339  41.132  -11.929   5.717   2.040   0.457  O3   QJ5  28  
QJ5  O4   O4   O  0  1  N  N  N  -2.297  45.524   -3.045  -3.981  -2.813  -1.289  O4   QJ5  29  
QJ5  S1   S1   S  0  1  N  N  N  -1.106  45.326   -3.811  -3.112  -2.349  -0.265  S1   QJ5  30  
QJ5  H6   H1   H  0  1  N  N  N  -3.583  44.457   -9.167   3.684   0.396   2.372  H6   QJ5  31  
QJ5  H8   H2   H  0  1  N  N  N  -5.803  45.594   -9.567   3.634   2.929   2.239  H8   QJ5  32  
QJ5  H7   H3   H  0  1  N  N  N  -6.694  44.097   -9.129   3.456   2.828   0.405  H7   QJ5  33  
QJ5  H10  H4   H  0  1  N  N  N  -4.718  45.629   -7.241   1.295   1.530   0.686  H10  QJ5  34  
QJ5  H9   H5   H  0  1  N  N  N  -5.609  44.132   -6.802   1.473   1.630   2.519  H9   QJ5  35  
QJ5  H11  H6   H  0  1  N  N  N  -2.081  43.050   -6.866   0.689  -1.696  -1.586  H11  QJ5  36  
QJ5  H12  H7   H  0  1  N  N  N  -3.233  46.545   -5.278  -3.860  -0.500  -2.321  H12  QJ5  37  
QJ5  H13  H8   H  0  1  N  N  N  -3.222  48.183   -7.107  -4.001   1.958  -2.350  H13  QJ5  38  
QJ5  H15  H9   H  0  1  N  N  N  -1.943  50.055   -8.131  -2.723   4.088   0.355  H15  QJ5  39  
QJ5  H14  H10  H  0  1  N  N  N  -1.302  48.811   -9.258  -3.256   4.038  -1.343  H14  QJ5  40  
QJ5  H17  H11  H  0  1  N  N  N   0.945  49.498   -8.831  -5.596   3.695  -0.598  H17  QJ5  41  
QJ5  H16  H12  H  0  1  N  N  N   0.404  50.623   -7.540  -5.063   3.746   1.100  H16  QJ5  42  
QJ5  H2   H13  H  0  1  N  N  N  -3.089  43.179   -2.715  -1.420  -3.021   1.890  H2   QJ5  43  
QJ5  H20  H14  H  0  1  N  N  N   0.921  51.831   -9.626  -5.948   5.947   0.379  H20  QJ5  44  
QJ5  H19  H15  H  0  1  N  N  N  -0.283  50.833  -10.510  -4.214   6.051   0.765  H19  QJ5  45  
QJ5  H18  H16  H  0  1  N  N  N  -0.823  51.959   -9.219  -4.747   6.000  -0.933  H18  QJ5  46  
QJ5  H21  H17  H  0  1  N  N  N   1.027  48.284   -7.020  -2.725   2.079   1.718  H21  QJ5  47  
QJ5  H22  H18  H  0  1  N  N  N   1.037  46.646   -5.188  -2.590  -0.379   1.749  H22  QJ5  48  
QJ5  H3   H19  H  0  1  N  N  N  -5.166  41.944   -3.186   0.501  -2.397   3.294  H3   QJ5  49  
QJ5  H4   H20  H  0  1  N  N  N  -5.707  41.250   -5.484   2.517  -1.429   2.269  H4   QJ5  50  
QJ5  H5   H21  H  0  1  N  N  N  -4.705  39.435   -9.797   5.182  -0.706  -2.582  H5   QJ5  51  
QJ5  H1   H22  H  0  1  N  N  N  -0.681  43.254   -3.956  -1.436  -3.242  -1.562  H1   QJ5  52  
QJ5  H23  H23  H  0  1  N  N  N  -5.073  43.227  -12.410   7.230   2.238  -1.397  H23  QJ5  53  
#   #
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
QJ5  O3   C8   DOUB  N  N   1  
QJ5  O2   C8   SING  N  N   2  
QJ5  C8   C7   SING  N  N   3  
QJ5  C7   C6   SING  Y  N   4  
QJ5  C7   C9   DOUB  Y  N   5  
QJ5  C20  C19  SING  N  N   6  
QJ5  C6   N3   DOUB  Y  N   7  
QJ5  C11  C10  SING  N  N   8  
QJ5  C11  C12  SING  N  N   9  
QJ5  C10  C9   SING  N  N  10  
QJ5  C10  C12  SING  N  N  11  
QJ5  C9   N2   SING  Y  N  12  
QJ5  C19  C18  SING  N  N  13  
QJ5  C18  C17  SING  N  N  14  
QJ5  N3   N2   SING  Y  N  15  
QJ5  N2   C5   SING  N  N  16  
QJ5  C17  C16  DOUB  Y  N  17  
QJ5  C17  C21  SING  Y  N  18  
QJ5  C16  C15  SING  Y  N  19  
QJ5  C21  C22  DOUB  Y  N  20  
QJ5  C5   C13  DOUB  Y  N  21  
QJ5  C5   C4   SING  Y  N  22  
QJ5  C13  C1   SING  Y  N  23  
QJ5  C15  C14  DOUB  Y  N  24  
QJ5  C22  C14  SING  Y  N  25  
QJ5  C4   C3   DOUB  Y  N  26  
QJ5  C14  S1   SING  N  N  27  
QJ5  C1   N1   SING  N  N  28  
QJ5  C1   C2   DOUB  Y  N  29  
QJ5  N1   S1   SING  N  N  30  
QJ5  C3   C2   SING  Y  N  31  
QJ5  S1   O1   DOUB  N  N  32  
QJ5  S1   O4   DOUB  N  N  33  
QJ5  C10  H6   SING  N  N  34  
QJ5  C11  H8   SING  N  N  35  
QJ5  C11  H7   SING  N  N  36  
QJ5  C12  H10  SING  N  N  37  
QJ5  C12  H9   SING  N  N  38  
QJ5  C13  H11  SING  N  N  39  
QJ5  C15  H12  SING  N  N  40  
QJ5  C16  H13  SING  N  N  41  
QJ5  C18  H15  SING  N  N  42  
QJ5  C18  H14  SING  N  N  43  
QJ5  C19  H17  SING  N  N  44  
QJ5  C19  H16  SING  N  N  45  
QJ5  C2   H2   SING  N  N  46  
QJ5  C20  H20  SING  N  N  47  
QJ5  C20  H19  SING  N  N  48  
QJ5  C20  H18  SING  N  N  49  
QJ5  C21  H21  SING  N  N  50  
QJ5  C22  H22  SING  N  N  51  
QJ5  C3   H3   SING  N  N  52  
QJ5  C4   H4   SING  N  N  53  
QJ5  C6   H5   SING  N  N  54  
QJ5  N1   H1   SING  N  N  55  
QJ5  O2   H23  SING  N  N  56  
#   #
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
QJ5  InChI             InChI                 1.03   "InChI=1S/C22H23N3O4S/c1-2-4-15-7-11-19(12-8-15)30(28,29)24-17-5-3-6-18(13-17)25-21(16-9-10-16)20(14-23-25)22(26)27/h3,5-8,11-14,16,24H,2,4,9-10H2,1H3,(H,26,27)"  
QJ5  InChIKey          InChI                 1.03   ONYIKBUVBIUGDR-UHFFFAOYSA-N  
QJ5  SMILES_CANONICAL  CACTVS                3.385  "CCCc1ccc(cc1)[S](=O)(=O)Nc2cccc(c2)n3ncc(C(O)=O)c3C4CC4"  
QJ5  SMILES            CACTVS                3.385  "CCCc1ccc(cc1)[S](=O)(=O)Nc2cccc(c2)n3ncc(C(O)=O)c3C4CC4"  
QJ5  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCCc1ccc(cc1)S(=O)(=O)Nc2cccc(c2)n3c(c(cn3)C(=O)O)C4CC4"  
QJ5  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCc1ccc(cc1)S(=O)(=O)Nc2cccc(c2)n3c(c(cn3)C(=O)O)C4CC4"  
#
_pdbx_chem_comp_identifier.comp_id          QJ5
_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-cyclopropyl-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]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
QJ5  "Create component"  2020-06-17  PDBE  
QJ5  "Initial release"   2021-04-14  RCSB  
##
