data_HZE
#

_chem_comp.id                                   HZE
_chem_comp.name                                 "5,6-bis(fluoranyl)-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{H}-indole-2-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H24 F2 N4 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-01-08
_chem_comp.pdbx_modified_date                   2019-04-26
_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                       414.448
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HZE
_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       6QEI
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
HZE  C1   C1   C  0  1  Y  N  N  24.943  -15.763  -15.166   3.981  -2.149   0.109  C1   HZE   1  
HZE  C2   C2   C  0  1  Y  N  N  23.888  -16.589  -14.861   5.093  -1.342  -0.119  C2   HZE   2  
HZE  C3   C3   C  0  1  Y  N  N  23.994  -17.952  -14.972   4.939  -0.021  -0.482  C3   HZE   3  
HZE  C8   C4   C  0  1  Y  N  N  26.901  -19.782  -16.083   1.831   1.798  -0.970  C8   HZE   4  
HZE  C9   C5   C  0  1  Y  N  N  27.385  -18.491  -16.159   1.359   0.542  -0.625  C9   HZE   5  
HZE  C10  C6   C  0  1  N  N  N  27.486  -21.087  -16.396   1.001   2.961  -1.288  C10  HZE   6  
HZE  C13  C7   C  0  1  Y  N  N  28.751  -18.019  -16.568  -0.056   0.130  -0.510  C13  HZE   7  
HZE  C16  C8   C  0  1  Y  N  N  29.603  -17.463  -15.620  -0.728  -0.384  -1.620  C16  HZE   8  
HZE  C19  C9   C  0  1  Y  N  N  30.448  -17.598  -18.238  -2.049  -0.139   0.818  C19  HZE   9  
HZE  C20  C10  C  0  1  Y  N  N  29.198  -18.064  -17.890  -0.725   0.249   0.717  C20  HZE  10  
HZE  C22  C11  C  0  1  N  N  N  33.357  -15.879  -16.661  -4.550  -1.537  -1.474  C22  HZE  11  
HZE  C30  C12  C  0  1  N  N  N  28.463  -17.291  -20.751  -1.659   1.972   3.152  C30  HZE  12  
HZE  C4   C13  C  0  1  Y  N  N  26.136  -16.265  -15.598   2.711  -1.636  -0.029  C4   HZE  13  
HZE  C5   C14  C  0  1  Y  N  N  26.285  -17.631  -15.738   2.540  -0.299  -0.396  C5   HZE  14  
HZE  C6   C15  C  0  1  Y  N  N  25.201  -18.466  -15.421   3.663   0.519  -0.622  C6   HZE  15  
HZE  N7   N1   N  0  1  Y  N  N  25.593  -19.765  -15.642   3.213   1.774  -0.966  N7   HZE  16  
HZE  N11  N2   N  0  1  N  N  N  28.734  -21.092  -16.820   1.580   4.134  -1.611  N11  HZE  17  
HZE  O12  O1   O  0  1  N  N  N  26.837  -22.089  -16.275  -0.213   2.868  -1.260  O12  HZE  18  
HZE  F14  F1   F  0  1  N  N  N  24.802  -14.443  -15.039   4.150  -3.441   0.464  F14  HZE  19  
HZE  F15  F2   F  0  1  N  N  N  22.724  -16.055  -14.481   6.334  -1.858   0.015  F15  HZE  20  
HZE  C17  C16  C  0  1  Y  N  N  30.845  -16.976  -15.971  -2.046  -0.768  -1.510  C17  HZE  21  
HZE  C18  C17  C  0  1  Y  N  N  31.297  -17.057  -17.278  -2.712  -0.644  -0.294  C18  HZE  22  
HZE  N21  N3   N  0  1  N  N  N  32.586  -16.688  -17.602  -4.046  -1.035  -0.189  N21  HZE  23  
HZE  C23  C18  C  0  1  N  N  N  34.827  -16.000  -16.958  -5.989  -2.029  -1.299  C23  HZE  24  
HZE  N24  N4   N  0  1  N  N  N  35.081  -15.571  -18.300  -6.824  -0.925  -0.804  N24  HZE  25  
HZE  C25  C19  C  0  1  N  N  N  34.388  -16.409  -19.219  -6.320  -0.423   0.482  C25  HZE  26  
HZE  C26  C20  C  0  1  N  N  N  32.903  -16.333  -18.980  -4.880   0.069   0.306  C26  HZE  27  
HZE  O27  O2   O  0  1  N  N  N  28.323  -18.568  -18.803  -0.075   0.744   1.802  O27  HZE  28  
HZE  C28  C21  C  0  1  N  N  N  28.661  -18.634  -20.181  -0.780   0.724   3.045  C28  HZE  29  
HZE  C29  C22  C  0  1  N  N  N  27.757  -19.650  -20.781   0.223   0.705   4.200  C29  HZE  30  
HZE  H1   H1   H  0  1  N  N  N  23.168  -18.601  -14.719   5.808   0.596  -0.657  H1   HZE  31  
HZE  H2   H2   H  0  1  N  N  N  29.286  -17.411  -14.589  -0.214  -0.481  -2.565  H2   HZE  32  
HZE  H3   H3   H  0  1  N  N  N  30.772  -17.654  -19.267  -2.567  -0.048   1.761  H3   HZE  33  
HZE  H4   H4   H  0  1  N  N  N  33.053  -14.826  -16.753  -4.528  -0.735  -2.212  H4   HZE  34  
HZE  H5   H5   H  0  1  N  N  N  33.163  -16.229  -15.636  -3.923  -2.362  -1.814  H5   HZE  35  
HZE  H6   H6   H  0  1  N  N  N  29.155  -16.583  -20.272  -2.197   1.956   4.101  H6   HZE  36  
HZE  H7   H7   H  0  1  N  N  N  28.659  -17.320  -21.833  -1.033   2.862   3.104  H7   HZE  37  
HZE  H8   H8   H  0  1  N  N  N  27.427  -16.967  -20.574  -2.374   1.985   2.330  H8   HZE  38  
HZE  H9   H9   H  0  1  N  N  N  26.956  -15.601  -15.828   1.850  -2.265   0.144  H9   HZE  39  
HZE  H10  H10  H  0  1  N  N  N  25.019  -20.573  -15.505   3.783   2.530  -1.174  H10  HZE  40  
HZE  H11  H11  H  0  1  N  N  N  29.178  -21.956  -17.056   1.031   4.904  -1.822  H11  HZE  41  
HZE  H12  H12  H  0  1  N  N  N  29.237  -20.232  -16.905   2.547   4.207  -1.633  H12  HZE  42  
HZE  H13  H13  H  0  1  N  N  N  31.473  -16.526  -15.217  -2.565  -1.166  -2.369  H13  HZE  43  
HZE  H14  H14  H  0  1  N  N  N  35.139  -17.049  -16.843  -6.374  -2.375  -2.257  H14  HZE  44  
HZE  H15  H15  H  0  1  N  N  N  35.395  -15.370  -16.258  -6.008  -2.849  -0.581  H15  HZE  45  
HZE  H16  H16  H  0  1  N  N  N  36.063  -15.620  -18.483  -7.789  -1.208  -0.728  H16  HZE  46  
HZE  H18  H18  H  0  1  N  N  N  34.724  -17.448  -19.087  -6.947   0.402   0.821  H18  HZE  47  
HZE  H19  H19  H  0  1  N  N  N  34.607  -16.081  -20.246  -6.343  -1.225   1.219  H19  HZE  48  
HZE  H20  H20  H  0  1  N  N  N  32.557  -15.308  -19.178  -4.495   0.415   1.265  H20  HZE  49  
HZE  H21  H21  H  0  1  N  N  N  32.391  -17.030  -19.660  -4.861   0.889  -0.412  H21  HZE  50  
HZE  H22  H22  H  0  1  N  N  N  29.708  -18.946  -20.310  -1.406  -0.167   3.093  H22  HZE  51  
HZE  H23  H23  H  0  1  N  N  N  27.948  -20.630  -20.319  -0.315   0.690   5.148  H23  HZE  52  
HZE  H24  H24  H  0  1  N  N  N  26.711  -19.360  -20.605   0.849  -0.184   4.123  H24  HZE  53  
HZE  H25  H25  H  0  1  N  N  N  27.943  -19.712  -21.863   0.849   1.596   4.151  H25  HZE  54  
#   #
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
HZE  C29  C28  SING  N  N   1  
HZE  C30  C28  SING  N  N   2  
HZE  C28  O27  SING  N  N   3  
HZE  C25  C26  SING  N  N   4  
HZE  C25  N24  SING  N  N   5  
HZE  C26  N21  SING  N  N   6  
HZE  O27  C20  SING  N  N   7  
HZE  N24  C23  SING  N  N   8  
HZE  C19  C20  DOUB  Y  N   9  
HZE  C19  C18  SING  Y  N  10  
HZE  C20  C13  SING  Y  N  11  
HZE  N21  C18  SING  N  N  12  
HZE  N21  C22  SING  N  N  13  
HZE  C18  C17  DOUB  Y  N  14  
HZE  C23  C22  SING  N  N  15  
HZE  N11  C10  SING  N  N  16  
HZE  C13  C9   SING  N  N  17  
HZE  C13  C16  DOUB  Y  N  18  
HZE  C10  O12  DOUB  N  N  19  
HZE  C10  C8   SING  N  N  20  
HZE  C9   C8   DOUB  Y  N  21  
HZE  C9   C5   SING  Y  N  22  
HZE  C8   N7   SING  Y  N  23  
HZE  C17  C16  SING  Y  N  24  
HZE  C5   C4   DOUB  Y  N  25  
HZE  C5   C6   SING  Y  N  26  
HZE  N7   C6   SING  Y  N  27  
HZE  C4   C1   SING  Y  N  28  
HZE  C6   C3   DOUB  Y  N  29  
HZE  C1   F14  SING  N  N  30  
HZE  C1   C2   DOUB  Y  N  31  
HZE  C3   C2   SING  Y  N  32  
HZE  C2   F15  SING  N  N  33  
HZE  C3   H1   SING  N  N  34  
HZE  C16  H2   SING  N  N  35  
HZE  C19  H3   SING  N  N  36  
HZE  C22  H4   SING  N  N  37  
HZE  C22  H5   SING  N  N  38  
HZE  C30  H6   SING  N  N  39  
HZE  C30  H7   SING  N  N  40  
HZE  C30  H8   SING  N  N  41  
HZE  C4   H9   SING  N  N  42  
HZE  N7   H10  SING  N  N  43  
HZE  N11  H11  SING  N  N  44  
HZE  N11  H12  SING  N  N  45  
HZE  C17  H13  SING  N  N  46  
HZE  C23  H14  SING  N  N  47  
HZE  C23  H15  SING  N  N  48  
HZE  N24  H16  SING  N  N  49  
HZE  C25  H18  SING  N  N  50  
HZE  C25  H19  SING  N  N  51  
HZE  C26  H20  SING  N  N  52  
HZE  C26  H21  SING  N  N  53  
HZE  C28  H22  SING  N  N  54  
HZE  C29  H23  SING  N  N  55  
HZE  C29  H24  SING  N  N  56  
HZE  C29  H25  SING  N  N  57  
#   #
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
HZE  InChI             InChI                 1.03   "InChI=1S/C22H24F2N4O2/c1-12(2)30-19-9-13(28-7-5-26-6-8-28)3-4-14(19)20-15-10-16(23)17(24)11-18(15)27-21(20)22(25)29/h3-4,9-12,26-27H,5-8H2,1-2H3,(H2,25,29)"  
HZE  InChIKey          InChI                 1.03   VLTSNEYKDGRFDU-UHFFFAOYSA-N  
HZE  SMILES_CANONICAL  CACTVS                3.385  "CC(C)Oc1cc(ccc1c2c([nH]c3cc(F)c(F)cc23)C(N)=O)N4CCNCC4"  
HZE  SMILES            CACTVS                3.385  "CC(C)Oc1cc(ccc1c2c([nH]c3cc(F)c(F)cc23)C(N)=O)N4CCNCC4"  
HZE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC(C)Oc1cc(ccc1c2c3cc(c(cc3[nH]c2C(=O)N)F)F)N4CCNCC4"  
HZE  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(C)Oc1cc(ccc1c2c3cc(c(cc3[nH]c2C(=O)N)F)F)N4CCNCC4"  
#
_pdbx_chem_comp_identifier.comp_id          HZE
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "5,6-bis(fluoranyl)-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{H}-indole-2-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
HZE  "Create component"  2019-01-08  EBI   
HZE  "Initial release"   2019-05-01  RCSB  
##
