data_G0H
#

_chem_comp.id                                   G0H
_chem_comp.name                                 "4-methyl-3-[(2-pyridin-3-ylquinazolin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C28 H20 F3 N5 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-08-21
_chem_comp.pdbx_modified_date                   2019-08-23
_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                       499.487
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    G0H
_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       6HES
_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
G0H  FBI  F1   F  0  1  N  N  N  -56.646  -14.146  89.985   7.671   1.146   0.344  FBI  G0H   1  
G0H  CBH  C1   C  0  1  N  N  N  -55.841  -14.715  89.431   7.139  -0.148   0.322  CBH  G0H   2  
G0H  FBJ  F2   F  0  1  N  N  N  -54.854  -14.122  89.502   8.029  -1.006  -0.333  FBJ  G0H   3  
G0H  FBK  F3   F  0  1  N  N  N  -56.070  -14.866  88.521   6.940  -0.593   1.633  FBK  G0H   4  
G0H  CAM  C2   C  0  1  Y  N  N  -55.578  -15.999  90.070   5.822  -0.137  -0.410  CAM  G0H   5  
G0H  CAL  C3   C  0  1  Y  N  N  -54.797  -16.994  89.446   4.783   0.648   0.051  CAL  G0H   6  
G0H  CAN  C4   C  0  1  Y  N  N  -56.086  -16.308  91.341   5.656  -0.909  -1.545  CAN  G0H   7  
G0H  CAO  C5   C  0  1  Y  N  N  -55.800  -17.509  91.968   4.449  -0.901  -2.220  CAO  G0H   8  
G0H  CAP  C6   C  0  1  Y  N  N  -55.030  -18.461  91.311   3.404  -0.123  -1.762  CAP  G0H   9  
G0H  CAK  C7   C  0  1  Y  N  N  -54.492  -18.232  90.044   3.569   0.658  -0.624  CAK  G0H  10  
G0H  NAJ  N1   N  0  1  N  N  N  -53.765  -19.254  89.461   2.516   1.452  -0.160  NAJ  G0H  11  
G0H  CAH  C8   C  0  1  N  N  N  -52.790  -19.085  88.521   1.241   1.092  -0.409  CAH  G0H  12  
G0H  OAI  O1   O  0  1  N  N  N  -52.487  -17.978  88.123   1.003   0.030  -0.951  OAI  G0H  13  
G0H  CAE  C9   C  0  1  Y  N  N  -52.232  -20.226  87.868   0.131   1.989  -0.023  CAE  G0H  14  
G0H  CAD  C10  C  0  1  Y  N  N  -51.241  -20.043  86.894  -1.191   1.572  -0.174  CAD  G0H  15  
G0H  CAF  C11  C  0  1  Y  N  N  -52.666  -21.532  88.093   0.403   3.255   0.499  CAF  G0H  16  
G0H  CAA  C12  C  0  1  Y  N  N  -52.100  -22.586  87.373  -0.635   4.091   0.859  CAA  G0H  17  
G0H  CAB  C13  C  0  1  Y  N  N  -51.115  -22.406  86.407  -1.945   3.679   0.704  CAB  G0H  18  
G0H  CAG  C14  C  0  1  N  N  N  -50.584  -23.503  85.688  -3.072   4.598   1.100  CAG  G0H  19  
G0H  CAC  C15  C  0  1  Y  N  N  -50.678  -21.101  86.190  -2.227   2.417   0.196  CAC  G0H  20  
G0H  NBB  N2   N  0  1  N  N  N  -49.754  -20.886  85.241  -3.554   2.005   0.041  NBB  G0H  21  
G0H  C6   C16  C  0  1  Y  N  N  -48.444  -20.806  85.496  -3.861   0.660   0.016  C6   G0H  22  
G0H  N1   N3   N  0  1  Y  N  N  -47.992  -21.209  86.666  -2.936  -0.252   0.274  N1   G0H  23  
G0H  C5   C17  C  0  1  Y  N  N  -47.551  -20.325  84.516  -5.175   0.220  -0.280  C5   G0H  24  
G0H  CAZ  C18  C  0  1  Y  N  N  -47.847  -19.854  83.245  -6.212   1.116  -0.560  CAZ  G0H  25  
G0H  CAY  C19  C  0  1  Y  N  N  -46.865  -19.370  82.361  -7.459   0.636  -0.839  CAY  G0H  26  
G0H  CAX  C20  C  0  1  Y  N  N  -45.571  -19.401  82.779  -7.712  -0.732  -0.850  CAX  G0H  27  
G0H  CAW  C21  C  0  1  Y  N  N  -45.248  -19.854  84.013  -6.724  -1.632  -0.581  CAW  G0H  28  
G0H  C4   C22  C  0  1  Y  N  N  -46.218  -20.309  84.888  -5.431  -1.173  -0.291  C4   G0H  29  
G0H  N3   N4   N  0  1  Y  N  N  -45.856  -20.729  86.082  -4.425  -2.016  -0.021  N3   G0H  30  
G0H  C2   C23  C  0  1  Y  N  N  -46.711  -21.190  86.972  -3.220  -1.553   0.253  C2   G0H  31  
G0H  CBA  C24  C  0  1  Y  N  N  -46.384  -21.638  88.250  -2.137  -2.521   0.551  CBA  G0H  32  
G0H  CBC  C25  C  0  1  Y  N  N  -45.082  -21.739  88.612  -2.362  -3.896   0.435  CBC  G0H  33  
G0H  CBD  C26  C  0  1  Y  N  N  -44.774  -22.175  89.886  -1.318  -4.758   0.724  CBD  G0H  34  
G0H  CBE  C27  C  0  1  Y  N  N  -45.738  -22.509  90.809  -0.098  -4.237   1.115  CBE  G0H  35  
G0H  NBF  N5   N  0  1  Y  N  N  -47.074  -22.395  90.415   0.084  -2.934   1.215  NBF  G0H  36  
G0H  CBG  C28  C  0  1  Y  N  N  -47.382  -21.960  89.134  -0.877  -2.075   0.946  CBG  G0H  37  
G0H  H1   H1   H  0  1  N  N  N  -54.412  -16.796  88.457   4.914   1.254   0.935  H1   G0H  38  
G0H  H2   H2   H  0  1  N  N  N  -56.717  -15.590  91.844   6.471  -1.518  -1.906  H2   G0H  39  
G0H  H3   H3   H  0  1  N  N  N  -56.173  -17.705  92.962   4.322  -1.505  -3.106  H3   G0H  40  
G0H  H4   H4   H  0  1  N  N  N  -54.842  -19.408  91.796   2.462  -0.117  -2.289  H4   G0H  41  
G0H  H5   H5   H  0  1  N  N  N  -53.970  -20.189  89.751   2.702   2.261   0.341  H5   G0H  42  
G0H  H6   H6   H  0  1  N  N  N  -50.901  -19.040  86.682  -1.408   0.594  -0.578  H6   G0H  43  
G0H  H7   H7   H  0  1  N  N  N  -53.438  -21.728  88.822   1.426   3.581   0.622  H7   G0H  44  
G0H  H8   H8   H  0  1  N  N  N  -52.443  -23.590  87.576  -0.422   5.069   1.264  H8   G0H  45  
G0H  H9   H9   H  0  1  N  N  N  -49.715  -23.909  86.227  -3.356   5.214   0.246  H9   G0H  46  
G0H  H10  H10  H  0  1  N  N  N  -51.353  -24.284  85.590  -3.929   4.005   1.421  H10  G0H  47  
G0H  H11  H11  H  0  1  N  N  N  -50.271  -23.169  84.688  -2.748   5.239   1.919  H11  G0H  48  
G0H  H12  H12  H  0  1  N  N  N  -50.061  -20.780  84.295  -4.259   2.665  -0.050  H12  G0H  49  
G0H  H13  H13  H  0  1  N  N  N  -48.877  -19.859  82.920  -6.028   2.180  -0.554  H13  G0H  50  
G0H  H14  H14  H  0  1  N  N  N  -47.129  -18.988  81.386  -8.260   1.328  -1.054  H14  G0H  51  
G0H  H15  H15  H  0  1  N  N  N  -44.790  -19.059  82.116  -8.708  -1.086  -1.073  H15  G0H  52  
G0H  H16  H16  H  0  1  N  N  N  -44.213  -19.860  84.320  -6.935  -2.691  -0.593  H16  G0H  53  
G0H  H17  H17  H  0  1  N  N  N  -44.298  -21.483  87.915  -3.325  -4.276   0.128  H17  G0H  54  
G0H  H18  H18  H  0  1  N  N  N  -43.735  -22.257  90.169  -1.455  -5.827   0.646  H18  G0H  55  
G0H  H19  H19  H  0  1  N  N  N  -45.472  -22.846  91.800   0.718  -4.907   1.341  H19  G0H  56  
G0H  H20  H20  H  0  1  N  N  N  -48.415  -21.874  88.831  -0.688  -1.015   1.036  H20  G0H  57  
#   #
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
G0H  CAY  CAX  DOUB  Y  N   1  
G0H  CAY  CAZ  SING  Y  N   2  
G0H  CAX  CAW  SING  Y  N   3  
G0H  CAZ  C5   DOUB  Y  N   4  
G0H  CAW  C4   DOUB  Y  N   5  
G0H  C5   C4   SING  Y  N   6  
G0H  C5   C6   SING  Y  N   7  
G0H  C4   N3   SING  Y  N   8  
G0H  NBB  C6   SING  N  N   9  
G0H  NBB  CAC  SING  N  N  10  
G0H  C6   N1   DOUB  Y  N  11  
G0H  CAG  CAB  SING  N  N  12  
G0H  N3   C2   DOUB  Y  N  13  
G0H  CAC  CAB  DOUB  Y  N  14  
G0H  CAC  CAD  SING  Y  N  15  
G0H  CAB  CAA  SING  Y  N  16  
G0H  N1   C2   SING  Y  N  17  
G0H  CAD  CAE  DOUB  Y  N  18  
G0H  C2   CBA  SING  N  N  19  
G0H  CAA  CAF  DOUB  Y  N  20  
G0H  CAE  CAF  SING  Y  N  21  
G0H  CAE  CAH  SING  N  N  22  
G0H  OAI  CAH  DOUB  N  N  23  
G0H  CBA  CBC  DOUB  Y  N  24  
G0H  CBA  CBG  SING  Y  N  25  
G0H  CAH  NAJ  SING  N  N  26  
G0H  FBK  CBH  SING  N  N  27  
G0H  CBC  CBD  SING  Y  N  28  
G0H  CBG  NBF  DOUB  Y  N  29  
G0H  CBH  FBJ  SING  N  N  30  
G0H  CBH  FBI  SING  N  N  31  
G0H  CBH  CAM  SING  N  N  32  
G0H  CAL  CAK  DOUB  Y  N  33  
G0H  CAL  CAM  SING  Y  N  34  
G0H  NAJ  CAK  SING  N  N  35  
G0H  CBD  CBE  DOUB  Y  N  36  
G0H  CAK  CAP  SING  Y  N  37  
G0H  CAM  CAN  DOUB  Y  N  38  
G0H  NBF  CBE  SING  Y  N  39  
G0H  CAP  CAO  DOUB  Y  N  40  
G0H  CAN  CAO  SING  Y  N  41  
G0H  CAL  H1   SING  N  N  42  
G0H  CAN  H2   SING  N  N  43  
G0H  CAO  H3   SING  N  N  44  
G0H  CAP  H4   SING  N  N  45  
G0H  NAJ  H5   SING  N  N  46  
G0H  CAD  H6   SING  N  N  47  
G0H  CAF  H7   SING  N  N  48  
G0H  CAA  H8   SING  N  N  49  
G0H  CAG  H9   SING  N  N  50  
G0H  CAG  H10  SING  N  N  51  
G0H  CAG  H11  SING  N  N  52  
G0H  NBB  H12  SING  N  N  53  
G0H  CAZ  H13  SING  N  N  54  
G0H  CAY  H14  SING  N  N  55  
G0H  CAX  H15  SING  N  N  56  
G0H  CAW  H16  SING  N  N  57  
G0H  CBC  H17  SING  N  N  58  
G0H  CBD  H18  SING  N  N  59  
G0H  CBE  H19  SING  N  N  60  
G0H  CBG  H20  SING  N  N  61  
#   #
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
G0H  InChI             InChI                 1.03   "InChI=1S/C28H20F3N5O/c1-17-11-12-18(27(37)33-21-8-4-7-20(15-21)28(29,30)31)14-24(17)35-26-22-9-2-3-10-23(22)34-25(36-26)19-6-5-13-32-16-19/h2-16H,1H3,(H,33,37)(H,34,35,36)"  
G0H  InChIKey          InChI                 1.03   IGEHRXWXMHBWMM-UHFFFAOYSA-N  
G0H  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccc(cc1Nc2nc(nc3ccccc23)c4cccnc4)C(=O)Nc5cccc(c5)C(F)(F)F"  
G0H  SMILES            CACTVS                3.385  "Cc1ccc(cc1Nc2nc(nc3ccccc23)c4cccnc4)C(=O)Nc5cccc(c5)C(F)(F)F"  
G0H  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1ccc(cc1Nc2c3ccccc3nc(n2)c4cccnc4)C(=O)Nc5cccc(c5)C(F)(F)F"  
G0H  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1ccc(cc1Nc2c3ccccc3nc(n2)c4cccnc4)C(=O)Nc5cccc(c5)C(F)(F)F"  
#
_pdbx_chem_comp_identifier.comp_id          G0H
_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       "4-methyl-3-[(2-pyridin-3-ylquinazolin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
G0H  "Create component"  2018-08-21  EBI   
G0H  "Initial release"   2019-08-28  RCSB  
##
