data_KQE
#

_chem_comp.id                                   KQE
_chem_comp.name                                 "6-pyridin-4-yl-3-[3-(trifluoromethyloxy)phenyl]imidazo[1,2-b]pyridazine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H11 F3 N4 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-18
_chem_comp.pdbx_modified_date                   2019-06-21
_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                       356.301
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KQE
_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       6S11
_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
KQE  C1   C1   C  0  1  Y  N  N  71.649  -59.465  -0.631  -0.641   0.671   0.013  C1   KQE   1  
KQE  C2   C2   C  0  1  Y  N  N  71.490  -59.168  -1.982  -1.000  -0.678   0.007  C2   KQE   2  
KQE  C3   C3   C  0  1  Y  N  N  71.573  -60.192  -2.923  -2.349  -1.036   0.001  C3   KQE   3  
KQE  C4   C4   C  0  1  Y  N  N  71.858  -61.483  -2.510  -3.322  -0.051   0.001  C4   KQE   4  
KQE  C5   C5   C  0  1  Y  N  N  71.999  -61.785  -1.164  -2.955   1.289   0.006  C5   KQE   5  
KQE  C6   C6   C  0  1  N  N  N  71.164  -63.276  -3.764  -5.586   0.674  -0.005  C6   KQE   6  
KQE  C7   C7   C  0  1  Y  N  N  71.322  -57.776  -2.428   0.044  -1.724   0.007  C7   KQE   7  
KQE  C9   C8   C  0  1  Y  N  N  70.444  -56.015  -3.414   1.988  -2.766   0.000  C9   KQE   8  
KQE  C10  C9   C  0  1  Y  N  N  69.488  -55.373  -4.235   3.393  -2.861  -0.007  C10  KQE   9  
KQE  C11  C10  C  0  1  Y  N  N  68.592  -56.159  -4.881   4.138  -1.723  -0.009  C11  KQE  10  
KQE  C13  C11  C  0  1  Y  N  N  67.608  -58.452  -5.389   4.325   0.772  -0.004  C13  KQE  11  
KQE  C16  C12  C  0  1  Y  N  N  65.803  -58.779  -6.922   6.447   1.880  -0.001  C16  KQE  12  
KQE  C17  C13  C  0  1  Y  N  N  66.671  -57.921  -6.268   5.721   0.706  -0.005  C17  KQE  13  
KQE  N    N1   N  0  1  Y  N  N  71.390  -55.506  -2.605   1.030  -3.684   0.003  N    KQE  14  
KQE  C    C14  C  0  1  Y  N  N  71.896  -60.767  -0.228  -1.619   1.645   0.012  C    KQE  15  
KQE  O    O1   O  0  1  N  N  N  72.142  -62.436  -3.486  -4.637  -0.394  -0.005  O    KQE  16  
KQE  C12  C15  C  0  1  Y  N  N  68.612  -57.598  -4.731   3.504  -0.464  -0.002  C12  KQE  17  
KQE  C14  C16  C  0  1  Y  N  N  67.619  -59.832  -5.196   3.724   2.034   0.003  C14  KQE  18  
KQE  C15  C17  C  0  1  Y  N  N  66.718  -60.608  -5.911   4.525   3.157   0.001  C15  KQE  19  
KQE  C8   C18  C  0  1  Y  N  N  71.929  -56.631  -2.001  -0.157  -3.087   0.001  C8   KQE  20  
KQE  F    F1   F  0  1  N  N  N  71.451  -64.054  -4.756  -5.407   1.457   1.141  F    KQE  21  
KQE  F1   F2   F  0  1  N  N  N  70.931  -64.054  -2.769  -5.399   1.464  -1.144  F1   KQE  22  
KQE  F2   F3   F  0  1  N  N  N  70.042  -62.664  -4.021  -6.882   0.145  -0.011  F2   KQE  23  
KQE  N1   N2   N  0  1  Y  N  N  65.819  -60.106  -6.768   5.840   3.051  -0.006  N1   KQE  24  
KQE  N2   N3   N  0  1  Y  N  N  69.491  -58.214  -3.997   2.192  -0.373   0.004  N2   KQE  25  
KQE  N3   N4   N  0  1  Y  N  N  70.388  -57.383  -3.342   1.401  -1.526   0.006  N3   KQE  26  
KQE  H1   H1   H  0  1  N  N  N  71.580  -58.678   0.105   0.402   0.952   0.022  H1   KQE  27  
KQE  H2   H2   H  0  1  N  N  N  71.416  -59.980  -3.970  -2.634  -2.078  -0.004  H2   KQE  28  
KQE  H3   H3   H  0  1  N  N  N  72.187  -62.801  -0.848  -3.716   2.055   0.005  H3   KQE  29  
KQE  H4   H4   H  0  1  N  N  N  69.472  -54.299  -4.343   3.875  -3.828  -0.012  H4   KQE  30  
KQE  H5   H5   H  0  1  N  N  N  67.850  -55.703  -5.519   5.216  -1.784  -0.014  H5   KQE  31  
KQE  H6   H6   H  0  1  N  N  N  65.073  -58.352  -7.594   7.526   1.839  -0.007  H6   KQE  32  
KQE  H7   H7   H  0  1  N  N  N  66.621  -56.856  -6.438   6.225  -0.249  -0.009  H7   KQE  33  
KQE  H8   H8   H  0  1  N  N  N  72.009  -60.991   0.822  -1.339   2.688   0.021  H8   KQE  34  
KQE  H9   H9   H  0  1  N  N  N  68.313  -60.287  -4.505   2.648   2.128   0.008  H9   KQE  35  
KQE  H10  H10  H  0  1  N  N  N  66.743  -61.678  -5.768   4.070   4.137   0.006  H10  KQE  36  
KQE  H11  H11  H  0  1  N  N  N  72.732  -56.605  -1.280  -1.116  -3.585  -0.004  H11  KQE  37  
#   #
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
KQE  C16  N1   DOUB  Y  N   1  
KQE  C16  C17  SING  Y  N   2  
KQE  N1   C15  SING  Y  N   3  
KQE  C17  C13  DOUB  Y  N   4  
KQE  C15  C14  DOUB  Y  N   5  
KQE  C13  C14  SING  Y  N   6  
KQE  C13  C12  SING  N  N   7  
KQE  C11  C12  SING  Y  N   8  
KQE  C11  C10  DOUB  Y  N   9  
KQE  F    C6   SING  N  N  10  
KQE  C12  N2   DOUB  Y  N  11  
KQE  C10  C9   SING  Y  N  12  
KQE  F2   C6   SING  N  N  13  
KQE  N2   N3   SING  Y  N  14  
KQE  C6   O    SING  N  N  15  
KQE  C6   F1   SING  N  N  16  
KQE  O    C4   SING  N  N  17  
KQE  C9   N3   SING  Y  N  18  
KQE  C9   N    DOUB  Y  N  19  
KQE  N3   C7   SING  Y  N  20  
KQE  C3   C4   DOUB  Y  N  21  
KQE  C3   C2   SING  Y  N  22  
KQE  N    C8   SING  Y  N  23  
KQE  C4   C5   SING  Y  N  24  
KQE  C7   C8   DOUB  Y  N  25  
KQE  C7   C2   SING  N  N  26  
KQE  C2   C1   DOUB  Y  N  27  
KQE  C5   C    DOUB  Y  N  28  
KQE  C1   C    SING  Y  N  29  
KQE  C1   H1   SING  N  N  30  
KQE  C3   H2   SING  N  N  31  
KQE  C5   H3   SING  N  N  32  
KQE  C10  H4   SING  N  N  33  
KQE  C11  H5   SING  N  N  34  
KQE  C16  H6   SING  N  N  35  
KQE  C17  H7   SING  N  N  36  
KQE  C    H8   SING  N  N  37  
KQE  C14  H9   SING  N  N  38  
KQE  C15  H10  SING  N  N  39  
KQE  C8   H11  SING  N  N  40  
#   #
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
KQE  InChI             InChI                 1.03   "InChI=1S/C18H11F3N4O/c19-18(20,21)26-14-3-1-2-13(10-14)16-11-23-17-5-4-15(24-25(16)17)12-6-8-22-9-7-12/h1-11H"  
KQE  InChIKey          InChI                 1.03   SFBZOJORTROAIE-UHFFFAOYSA-N  
KQE  SMILES_CANONICAL  CACTVS                3.385  "FC(F)(F)Oc1cccc(c1)c2cnc3ccc(nn23)c4ccncc4"  
KQE  SMILES            CACTVS                3.385  "FC(F)(F)Oc1cccc(c1)c2cnc3ccc(nn23)c4ccncc4"  
KQE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(cc(c1)OC(F)(F)F)c2cnc3n2nc(cc3)c4ccncc4"  
KQE  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(cc(c1)OC(F)(F)F)c2cnc3n2nc(cc3)c4ccncc4"  
#
_pdbx_chem_comp_identifier.comp_id          KQE
_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       "6-pyridin-4-yl-3-[3-(trifluoromethyloxy)phenyl]imidazo[1,2-b]pyridazine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
KQE  "Create component"  2019-06-18  PDBE  
KQE  "Initial release"   2019-06-26  RCSB  
##
