data_J6E
#

_chem_comp.id                                   J6E
_chem_comp.name                                 "~{N}-[4-fluoranyl-3-(3-morpholin-4-ylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H23 F N6 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-02-01
_chem_comp.pdbx_modified_date                   2019-04-12
_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                       410.445
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    J6E
_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       6QM7
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
J6E  N1   N1   N  0  1  N  N  N  165.305  142.859  129.290   5.451  -1.568  -0.111  N1   J6E   1  
J6E  N3   N2   N  0  1  Y  N  N  172.313  145.923  131.952  -3.806   2.323  -0.131  N3   J6E   2  
J6E  C4   C1   C  0  1  N  N  N  166.332  142.920  130.162   4.383  -0.749  -0.179  C4   J6E   3  
J6E  C5   C2   C  0  1  N  N  N  164.831  144.081  128.655   5.502  -2.954  -0.599  C5   J6E   4  
J6E  C6   C3   C  0  1  N  N  N  163.575  143.645  127.955   6.911  -3.499  -0.285  C6   J6E   5  
J6E  C7   C4   C  0  1  N  N  N  163.829  142.242  127.642   7.391  -2.579   0.869  C7   J6E   6  
J6E  C8   C5   C  0  1  N  N  N  164.514  141.729  128.868   6.766  -1.220   0.460  C8   J6E   7  
J6E  C10  C6   C  0  1  Y  N  N  169.266  142.538  133.314   1.017   1.790   0.044  C10  J6E   8  
J6E  C13  C7   C  0  1  Y  N  N  171.521  144.857  135.207  -1.891  -0.537   0.360  C13  J6E   9  
J6E  C15  C8   C  0  1  Y  N  N  173.121  146.765  132.670  -4.808   1.443  -0.009  C15  J6E  10  
J6E  C17  C9   C  0  1  N  N  N  172.164  148.256  135.434  -4.583  -1.990  -0.615  C17  J6E  11  
J6E  C20  C10  C  0  1  N  N  N  174.566  148.020  134.975  -6.440  -0.744   0.309  C20  J6E  12  
J6E  O    O1   O  0  1  N  N  N  167.023  143.926  130.237   3.346  -1.143  -0.678  O    J6E  13  
J6E  N    N3   N  0  1  N  N  N  166.586  141.784  130.859   4.463   0.506   0.306  N    J6E  14  
J6E  C3   C11  C  0  1  Y  N  N  167.561  141.618  131.867   3.386   1.387   0.149  C3   J6E  15  
J6E  C2   C12  C  0  1  Y  N  N  167.406  140.544  132.728   3.622   2.741  -0.059  C2   J6E  16  
J6E  C1   C13  C  0  1  Y  N  N  168.225  140.418  133.835   2.564   3.615  -0.219  C1   J6E  17  
J6E  C9   C14  C  0  1  Y  N  N  168.557  142.556  132.118   2.087   0.909   0.200  C9   J6E  18  
J6E  C    C15  C  0  1  Y  N  N  169.129  141.416  134.111   1.263   3.149  -0.169  C    J6E  19  
J6E  F    F1   F  0  1  N  N  N  169.982  141.222  135.139   0.231   4.006  -0.327  F    J6E  20  
J6E  C11  C16  C  0  1  Y  N  N  170.152  143.663  133.643  -0.374   1.286   0.097  C11  J6E  21  
J6E  N4   N4   N  0  1  Y  N  N  170.680  144.299  132.611  -1.383   2.124  -0.055  N4   J6E  22  
J6E  C16  C17  C  0  1  Y  N  N  171.646  145.203  132.843  -2.649   1.689  -0.009  C16  J6E  23  
J6E  N2   N5   N  0  1  Y  N  N  172.040  145.531  134.136  -2.918   0.355   0.199  N2   J6E  24  
J6E  C12  C18  C  0  1  Y  N  N  170.613  143.906  134.975  -0.617  -0.091   0.313  C12  J6E  25  
J6E  C14  C19  C  0  1  Y  N  N  172.938  146.563  133.998  -4.279   0.211   0.197  C14  J6E  26  
J6E  N5   N6   N  0  1  N  N  N  173.271  147.345  135.102  -4.991  -0.981   0.373  N5   J6E  27  
J6E  C19  C20  C  0  1  N  N  N  174.808  148.903  136.166  -7.179  -2.060   0.566  C19  J6E  28  
J6E  O1   O2   O  0  1  N  N  N  173.733  149.827  136.378  -6.747  -3.037  -0.385  O1   J6E  29  
J6E  C18  C21  C  0  1  N  N  N  172.522  149.121  136.609  -5.340  -3.293  -0.349  C18  J6E  30  
J6E  H1   H1   H  0  1  N  N  N  165.570  144.463  127.936   4.749  -3.554  -0.088  H1   J6E  31  
J6E  H2   H2   H  0  1  N  N  N  164.615  144.856  129.405   5.325  -2.975  -1.674  H2   J6E  32  
J6E  H3   H3   H  0  1  N  N  N  163.413  144.230  127.037   6.858  -4.537   0.046  H3   J6E  33  
J6E  H4   H4   H  0  1  N  N  N  162.701  143.749  128.615   7.563  -3.405  -1.153  H4   J6E  34  
J6E  H5   H5   H  0  1  N  N  N  162.887  141.702  127.463   7.001  -2.920   1.828  H5   J6E  35  
J6E  H6   H6   H  0  1  N  N  N  164.479  142.148  126.760   8.479  -2.516   0.891  H6   J6E  36  
J6E  H7   H7   H  0  1  N  N  N  163.784  141.446  129.641   7.389  -0.724  -0.285  H7   J6E  37  
J6E  H8   H8   H  0  1  N  N  N  165.152  140.865  128.633   6.638  -0.582   1.334  H8   J6E  38  
J6E  H9   H9   H  0  1  N  N  N  171.837  145.088  136.214  -2.097  -1.585   0.523  H9   J6E  39  
J6E  H10  H10  H  0  1  N  N  N  173.803  147.484  132.241  -5.861   1.676  -0.065  H10  J6E  40  
J6E  H11  H11  H  0  1  N  N  N  171.951  148.897  134.566  -4.817  -1.632  -1.618  H11  J6E  41  
J6E  H12  H12  H  0  1  N  N  N  171.271  147.664  135.681  -3.511  -2.168  -0.533  H12  J6E  42  
J6E  H13  H13  H  0  1  N  N  N  175.365  147.266  134.913  -6.724  -0.014   1.066  H13  J6E  43  
J6E  H14  H14  H  0  1  N  N  N  174.569  148.633  134.061  -6.703  -0.366  -0.679  H14  J6E  44  
J6E  H15  H15  H  0  1  N  N  N  166.027  140.985  130.637   5.267   0.798   0.764  H15  J6E  45  
J6E  H16  H16  H  0  1  N  N  N  166.644  139.804  132.534   4.636   3.111  -0.098  H16  J6E  46  
J6E  H17  H17  H  0  1  N  N  N  168.155  139.549  134.473   2.753   4.666  -0.380  H17  J6E  47  
J6E  H18  H18  H  0  1  N  N  N  168.782  143.307  131.375   1.903  -0.143   0.362  H18  J6E  48  
J6E  H19  H19  H  0  1  N  N  N  170.226  143.319  135.795   0.207  -0.777   0.438  H19  J6E  49  
J6E  H20  H20  H  0  1  N  N  N  174.915  148.271  137.060  -6.958  -2.411   1.574  H20  J6E  50  
J6E  H21  H21  H  0  1  N  N  N  175.737  149.470  136.005  -8.252  -1.901   0.463  H21  J6E  51  
J6E  H22  H22  H  0  1  N  N  N  171.712  149.845  136.781  -5.084  -4.026  -1.114  H22  J6E  52  
J6E  H23  H23  H  0  1  N  N  N  172.641  148.486  137.499  -5.066  -3.680   0.632  H23  J6E  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
J6E  C7   C6   SING  N  N   1  
J6E  C7   C8   SING  N  N   2  
J6E  C6   C5   SING  N  N   3  
J6E  C5   N1   SING  N  N   4  
J6E  C8   N1   SING  N  N   5  
J6E  N1   C4   SING  N  N   6  
J6E  C4   O    DOUB  N  N   7  
J6E  C4   N    SING  N  N   8  
J6E  N    C3   SING  N  N   9  
J6E  C3   C9   DOUB  Y  N  10  
J6E  C3   C2   SING  Y  N  11  
J6E  N3   C15  SING  Y  N  12  
J6E  N3   C16  DOUB  Y  N  13  
J6E  C9   C10  SING  Y  N  14  
J6E  N4   C16  SING  Y  N  15  
J6E  N4   C11  DOUB  Y  N  16  
J6E  C15  C14  DOUB  Y  N  17  
J6E  C2   C1   DOUB  Y  N  18  
J6E  C16  N2   SING  Y  N  19  
J6E  C10  C11  SING  N  N  20  
J6E  C10  C    DOUB  Y  N  21  
J6E  C11  C12  SING  Y  N  22  
J6E  C1   C    SING  Y  N  23  
J6E  C14  N2   SING  Y  N  24  
J6E  C14  N5   SING  N  N  25  
J6E  C    F    SING  N  N  26  
J6E  N2   C13  SING  Y  N  27  
J6E  C20  N5   SING  N  N  28  
J6E  C20  C19  SING  N  N  29  
J6E  C12  C13  DOUB  Y  N  30  
J6E  N5   C17  SING  N  N  31  
J6E  C17  C18  SING  N  N  32  
J6E  C19  O1   SING  N  N  33  
J6E  O1   C18  SING  N  N  34  
J6E  C5   H1   SING  N  N  35  
J6E  C5   H2   SING  N  N  36  
J6E  C6   H3   SING  N  N  37  
J6E  C6   H4   SING  N  N  38  
J6E  C7   H5   SING  N  N  39  
J6E  C7   H6   SING  N  N  40  
J6E  C8   H7   SING  N  N  41  
J6E  C8   H8   SING  N  N  42  
J6E  C13  H9   SING  N  N  43  
J6E  C15  H10  SING  N  N  44  
J6E  C17  H11  SING  N  N  45  
J6E  C17  H12  SING  N  N  46  
J6E  C20  H13  SING  N  N  47  
J6E  C20  H14  SING  N  N  48  
J6E  N    H15  SING  N  N  49  
J6E  C2   H16  SING  N  N  50  
J6E  C1   H17  SING  N  N  51  
J6E  C9   H18  SING  N  N  52  
J6E  C12  H19  SING  N  N  53  
J6E  C19  H20  SING  N  N  54  
J6E  C19  H21  SING  N  N  55  
J6E  C18  H22  SING  N  N  56  
J6E  C18  H23  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
J6E  InChI             InChI                 1.03   "InChI=1S/C21H23FN6O2/c22-17-4-3-15(24-21(29)27-6-1-2-7-27)13-16(17)18-5-8-28-19(14-23-20(28)25-18)26-9-11-30-12-10-26/h3-5,8,13-14H,1-2,6-7,9-12H2,(H,24,29)"  
J6E  InChIKey          InChI                 1.03   SAJUCKZZYFFICP-UHFFFAOYSA-N  
J6E  SMILES_CANONICAL  CACTVS                3.385  "Fc1ccc(NC(=O)N2CCCC2)cc1c3ccn4c(cnc4n3)N5CCOCC5"  
J6E  SMILES            CACTVS                3.385  "Fc1ccc(NC(=O)N2CCCC2)cc1c3ccn4c(cnc4n3)N5CCOCC5"  
J6E  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(c(cc1NC(=O)N2CCCC2)c3ccn4c(cnc4n3)N5CCOCC5)F"  
J6E  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(c(cc1NC(=O)N2CCCC2)c3ccn4c(cnc4n3)N5CCOCC5)F"  
#
_pdbx_chem_comp_identifier.comp_id          J6E
_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       "~{N}-[4-fluoranyl-3-(3-morpholin-4-ylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-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
J6E  "Create component"  2019-02-01  RCSB  
J6E  "Initial release"   2019-04-17  RCSB  
##
