data_G9E
#

_chem_comp.id                                   G9E
_chem_comp.name                                 "[2-azanyl-4-(trifluoromethyloxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H21 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                    2018-09-07
_chem_comp.pdbx_modified_date                   2019-02-22
_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                       446.422
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    G9E
_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       6HKN
_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
G9E  C4   C1   C  0  1  Y  N  N  -0.809  -36.081  -11.675  -3.194  -0.091   1.157  C4   G9E   1  
G9E  C5   C2   C  0  1  Y  N  N  -2.004  -35.466  -11.937  -4.247   0.611   0.646  C5   G9E   2  
G9E  C6   C3   C  0  1  Y  N  N  -2.892  -35.169  -10.900  -4.988   0.098  -0.415  C6   G9E   3  
G9E  C8   C4   C  0  1  N  N  N  -4.244  -33.191  -10.893  -6.315   2.066  -0.301  C8   G9E   4  
G9E  C13  C5   C  0  1  Y  N  N  -1.351  -36.136   -9.295  -3.598  -1.858  -0.453  C13  G9E   5  
G9E  C17  C6   C  0  1  N  N  N   2.333  -40.237  -10.550   0.810  -0.015  -0.186  C17  G9E   6  
G9E  C20  C7   C  0  1  N  N  N  -0.319  -39.271   -9.818   0.673  -2.282   1.687  C20  G9E   7  
G9E  C21  C8   C  0  1  Y  N  N   1.358  -42.105  -11.731   3.182  -0.574  -0.648  C21  G9E   8  
G9E  C26  C9   C  0  1  Y  N  N   2.321  -45.637  -12.428   6.592   0.822  -1.029  C26  G9E   9  
G9E  O1   O1   O  0  1  N  N  N   1.807  -36.373  -10.128  -1.866  -3.231   1.547  O1   G9E  10  
G9E  C2   C10  C  0  1  N  N  N   0.813  -37.076  -10.111  -1.710  -2.088   1.161  C2   G9E  11  
G9E  C3   C11  C  0  1  Y  N  N  -0.468  -36.422  -10.361  -2.850  -1.333   0.615  C3   G9E  12  
G9E  O7   O2   O  0  1  N  N  N  -4.078  -34.572  -11.192  -6.034   0.806  -0.914  O7   G9E  13  
G9E  F9   F1   F  0  1  N  N  N  -4.129  -32.955   -9.518  -5.202   2.903  -0.424  F9   G9E  14  
G9E  F10  F2   F  0  1  N  N  N  -5.506  -32.803  -11.325  -7.415   2.656  -0.933  F10  G9E  15  
G9E  F11  F3   F  0  1  N  N  N  -3.286  -32.455  -11.572  -6.605   1.871   1.054  F11  G9E  16  
G9E  C12  C12  C  0  1  Y  N  N  -2.563  -35.510   -9.585  -4.662  -1.131  -0.966  C12  G9E  17  
G9E  N14  N1   N  0  1  N  N  N  -1.043  -36.480   -7.974  -3.265  -3.091  -0.999  N14  G9E  18  
G9E  N15  N2   N  0  1  N  N  N   0.872  -38.400   -9.846  -0.493  -1.513   1.232  N15  G9E  19  
G9E  C16  C13  C  0  1  N  N  N   2.153  -39.081   -9.569  -0.308  -0.104   0.857  C16  G9E  20  
G9E  C18  C14  C  0  1  N  N  N   1.087  -41.113  -10.630   2.069  -0.690   0.362  C18  G9E  21  
G9E  C19  C15  C  0  1  N  N  N  -0.131  -40.277  -10.941   1.780  -2.168   0.635  C19  G9E  22  
G9E  N22  N3   N  0  1  Y  N  N   1.302  -41.695  -12.994   3.052  -1.086  -1.856  N22  G9E  23  
G9E  C23  C16  C  0  1  Y  N  N   1.555  -42.504  -14.012   4.017  -0.989  -2.759  C23  G9E  24  
G9E  N24  N4   N  0  1  Y  N  N   1.875  -43.772  -13.856   5.157  -0.385  -2.520  N24  G9E  25  
G9E  C25  C17  C  0  1  Y  N  N   1.973  -44.292  -12.624   5.389   0.169  -1.323  C25  G9E  26  
G9E  C27  C18  C  0  1  Y  N  N   2.424  -46.148  -11.144   6.775   1.373   0.221  C27  G9E  27  
G9E  O28  O3   O  0  1  N  N  N   2.759  -47.451  -10.953   7.941   2.007   0.509  O28  G9E  28  
G9E  C29  C19  C  0  1  N  N  N   3.975  -47.724  -10.250   8.072   2.558   1.821  C29  G9E  29  
G9E  C30  C20  C  0  1  Y  N  N   2.162  -45.331  -10.035   5.776   1.288   1.196  C30  G9E  30  
G9E  C31  C21  C  0  1  Y  N  N   1.820  -44.025  -10.195   4.595   0.664   0.933  C31  G9E  31  
G9E  C32  C22  C  0  1  Y  N  N   1.713  -43.455  -11.486   4.379   0.087  -0.327  C32  G9E  32  
G9E  H1   H1   H  0  1  N  N  N  -0.128  -36.303  -12.484  -2.622   0.317   1.978  H1   G9E  33  
G9E  H2   H2   H  0  1  N  N  N  -2.262  -35.208  -12.954  -4.508   1.570   1.068  H2   G9E  34  
G9E  H3   H3   H  0  1  N  N  N   3.182  -40.855  -10.220   0.496  -0.519  -1.100  H3   G9E  35  
G9E  H4   H4   H  0  1  N  N  N   2.544  -39.827  -11.549   1.023   1.032  -0.403  H4   G9E  36  
G9E  H5   H5   H  0  1  N  N  N  -1.230  -38.678   -9.985   1.028  -1.880   2.636  H5   G9E  37  
G9E  H6   H6   H  0  1  N  N  N  -0.391  -39.788   -8.850   0.394  -3.328   1.815  H6   G9E  38  
G9E  H7   H7   H  0  1  N  N  N   2.509  -46.275  -13.279   7.370   0.892  -1.775  H7   G9E  39  
G9E  H8   H8   H  0  1  N  N  N  -3.254  -35.287   -8.786  -5.239  -1.525  -1.789  H8   G9E  40  
G9E  H9   H9   H  0  1  N  N  N  -1.789  -36.195   -7.372  -2.473  -3.559  -0.694  H9   G9E  41  
G9E  H10  H10  H  0  1  N  N  N  -0.921  -37.470   -7.907  -3.826  -3.484  -1.686  H10  G9E  42  
G9E  H11  H11  H  0  1  N  N  N   2.147  -39.470   -8.540  -0.033   0.475   1.738  H11  G9E  43  
G9E  H12  H12  H  0  1  N  N  N   2.982  -38.367   -9.687  -1.234   0.286   0.435  H12  G9E  44  
G9E  H13  H13  H  0  1  N  N  N   0.944  -41.642   -9.676   2.369  -0.202   1.289  H13  G9E  45  
G9E  H14  H14  H  0  1  N  N  N   0.015  -39.747  -11.894   2.684  -2.654   1.003  H14  G9E  46  
G9E  H15  H15  H  0  1  N  N  N  -1.018  -40.924  -11.013   1.457  -2.651  -0.287  H15  G9E  47  
G9E  H16  H16  H  0  1  N  N  N   1.496  -42.106  -15.014   3.859  -1.427  -3.734  H16  G9E  48  
G9E  H17  H17  H  0  1  N  N  N   4.117  -48.812  -10.170   7.288   3.298   1.985  H17  G9E  49  
G9E  H18  H18  H  0  1  N  N  N   4.821  -47.283  -10.797   7.981   1.762   2.560  H18  G9E  50  
G9E  H19  H19  H  0  1  N  N  N   3.922  -47.287   -9.242   9.048   3.035   1.919  H19  G9E  51  
G9E  H20  H20  H  0  1  N  N  N   2.233  -45.745   -9.040   5.942   1.727   2.168  H20  G9E  52  
G9E  H21  H21  H  0  1  N  N  N   1.627  -43.414   -9.325   3.832   0.606   1.695  H21  G9E  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
G9E  C23  N24  DOUB  Y  N   1  
G9E  C23  N22  SING  Y  N   2  
G9E  N24  C25  SING  Y  N   3  
G9E  N22  C21  DOUB  Y  N   4  
G9E  C25  C26  DOUB  Y  N   5  
G9E  C25  C32  SING  Y  N   6  
G9E  C26  C27  SING  Y  N   7  
G9E  C5   C4   DOUB  Y  N   8  
G9E  C5   C6   SING  Y  N   9  
G9E  C21  C32  SING  Y  N  10  
G9E  C21  C18  SING  N  N  11  
G9E  C4   C3   SING  Y  N  12  
G9E  F11  C8   SING  N  N  13  
G9E  C32  C31  DOUB  Y  N  14  
G9E  F10  C8   SING  N  N  15  
G9E  O7   C6   SING  N  N  16  
G9E  O7   C8   SING  N  N  17  
G9E  C27  O28  SING  N  N  18  
G9E  C27  C30  DOUB  Y  N  19  
G9E  O28  C29  SING  N  N  20  
G9E  C19  C18  SING  N  N  21  
G9E  C19  C20  SING  N  N  22  
G9E  C6   C12  DOUB  Y  N  23  
G9E  C8   F9   SING  N  N  24  
G9E  C18  C17  SING  N  N  25  
G9E  C17  C16  SING  N  N  26  
G9E  C3   C2   SING  N  N  27  
G9E  C3   C13  DOUB  Y  N  28  
G9E  C31  C30  SING  Y  N  29  
G9E  O1   C2   DOUB  N  N  30  
G9E  C2   N15  SING  N  N  31  
G9E  N15  C20  SING  N  N  32  
G9E  N15  C16  SING  N  N  33  
G9E  C12  C13  SING  Y  N  34  
G9E  C13  N14  SING  N  N  35  
G9E  C4   H1   SING  N  N  36  
G9E  C5   H2   SING  N  N  37  
G9E  C17  H3   SING  N  N  38  
G9E  C17  H4   SING  N  N  39  
G9E  C20  H5   SING  N  N  40  
G9E  C20  H6   SING  N  N  41  
G9E  C26  H7   SING  N  N  42  
G9E  C12  H8   SING  N  N  43  
G9E  N14  H9   SING  N  N  44  
G9E  N14  H10  SING  N  N  45  
G9E  C16  H11  SING  N  N  46  
G9E  C16  H12  SING  N  N  47  
G9E  C18  H13  SING  N  N  48  
G9E  C19  H14  SING  N  N  49  
G9E  C19  H15  SING  N  N  50  
G9E  C23  H16  SING  N  N  51  
G9E  C29  H17  SING  N  N  52  
G9E  C29  H18  SING  N  N  53  
G9E  C29  H19  SING  N  N  54  
G9E  C30  H20  SING  N  N  55  
G9E  C31  H21  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
G9E  InChI             InChI                 1.03   "InChI=1S/C22H21F3N4O3/c1-31-14-2-5-17-19(11-14)27-12-28-20(17)13-6-8-29(9-7-13)21(30)16-4-3-15(10-18(16)26)32-22(23,24)25/h2-5,10-13H,6-9,26H2,1H3"  
G9E  InChIKey          InChI                 1.03   UCMVZMXGBOBQEZ-UHFFFAOYSA-N  
G9E  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc2c(c1)ncnc2C3CCN(CC3)C(=O)c4ccc(OC(F)(F)F)cc4N"  
G9E  SMILES            CACTVS                3.385  "COc1ccc2c(c1)ncnc2C3CCN(CC3)C(=O)c4ccc(OC(F)(F)F)cc4N"  
G9E  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "COc1ccc2c(c1)ncnc2C3CCN(CC3)C(=O)c4ccc(cc4N)OC(F)(F)F"  
G9E  SMILES            "OpenEye OEToolkits"  2.0.6  "COc1ccc2c(c1)ncnc2C3CCN(CC3)C(=O)c4ccc(cc4N)OC(F)(F)F"  
#
_pdbx_chem_comp_identifier.comp_id          G9E
_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       "[2-azanyl-4-(trifluoromethyloxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
G9E  "Create component"  2018-09-07  EBI   
G9E  "Initial release"   2019-02-27  RCSB  
##
