data_G0E
#

_chem_comp.id                                   G0E
_chem_comp.name                                 "4-methyl-3-[(1-methyl-6-pyrimidin-5-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H19 F3 N8 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-08-20
_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                       504.467
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    G0E
_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       6HEW
_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
G0E  FAQ  F1   F  0  1  N  N  N  -68.673  -14.635  128.786  -8.047  -1.220   0.314  FAQ  G0E   1  
G0E  CAP  C1   C  0  1  N  N  N  -69.611  -15.349  128.690  -7.189  -0.321  -0.329  CAP  G0E   2  
G0E  FAR  F2   F  0  1  N  N  N  -70.534  -14.770  129.289  -6.974  -0.743  -1.645  FAR  G0E   3  
G0E  FAS  F3   F  0  1  N  N  N  -69.907  -15.430  127.540  -7.768   0.952  -0.335  FAS  G0E   4  
G0E  CAN  C2   C  0  1  Y  N  N  -69.304  -16.641  129.228  -5.873  -0.271   0.404  CAN  G0E   5  
G0E  CAL  C3   C  0  1  Y  N  N  -68.514  -17.573  128.526  -4.864   0.558  -0.047  CAL  G0E   6  
G0E  CAO  C4   C  0  1  Y  N  N  -69.750  -16.984  130.492  -5.680  -1.050   1.529  CAO  G0E   7  
G0E  CAM  C5   C  0  1  Y  N  N  -69.427  -18.219  131.028  -4.473  -1.007   2.205  CAM  G0E   8  
G0E  CAK  C6   C  0  1  Y  N  N  -68.644  -19.125  130.330  -3.459  -0.184   1.757  CAK  G0E   9  
G0E  CAJ  C7   C  0  1  Y  N  N  -68.153  -18.817  129.058  -3.652   0.604   0.629  CAJ  G0E  10  
G0E  NAH  N1   N  0  1  N  N  N  -67.430  -19.758  128.389  -2.628   1.441   0.176  NAH  G0E  11  
G0E  CAG  C8   C  0  1  N  N  N  -66.461  -19.481  127.502  -1.341   1.125   0.421  CAG  G0E  12  
G0E  OAI  O1   O  0  1  N  N  N  -66.188  -18.345  127.213  -1.065   0.066   0.950  OAI  G0E  13  
G0E  CAA  C9   C  0  1  Y  N  N  -65.896  -20.548  126.758  -0.265   2.067   0.047  CAA  G0E  14  
G0E  CAB  C10  C  0  1  Y  N  N  -65.106  -20.269  125.634   1.072   1.697   0.194  CAB  G0E  15  
G0E  CAC  C11  C  0  1  Y  N  N  -66.144  -21.889  127.035  -0.583   3.329  -0.460  CAC  G0E  16  
G0E  CAE  C12  C  0  1  Y  N  N  -65.597  -22.889  126.235   0.424   4.207  -0.808  CAE  G0E  17  
G0E  CAF  C13  C  0  1  Y  N  N  -64.806  -22.589  125.135   1.748   3.841  -0.657  CAF  G0E  18  
G0E  CAT  C14  C  0  1  N  N  N  -64.311  -23.654  124.380   2.841   4.806  -1.040  CAT  G0E  19  
G0E  CAD  C15  C  0  1  Y  N  N  -64.522  -21.250  124.818   2.076   2.584  -0.165  CAD  G0E  20  
G0E  NAU  N2   N  0  1  N  N  N  -63.789  -20.935  123.701   3.417   2.219  -0.014  NAU  G0E  21  
G0E  C4   C16  C  0  1  Y  N  N  -62.455  -20.667  123.681   3.774   0.884  -0.005  C4   G0E  22  
G0E  N3   N3   N  0  1  Y  N  N  -61.780  -20.960  124.743   2.880  -0.059  -0.275  N3   G0E  23  
G0E  C5   C17  C  0  1  Y  N  N  -61.819  -20.135  122.600   5.097   0.493   0.285  C5   G0E  24  
G0E  CBB  C18  C  0  1  Y  N  N  -62.112  -19.720  121.380   6.286   1.182   0.605  CBB  G0E  25  
G0E  NBC  N4   N  0  1  Y  N  N  -60.973  -19.281  120.812   7.236   0.308   0.779  NBC  G0E  26  
G0E  NBD  N5   N  0  1  Y  N  N  -60.164  -19.370  121.422   6.731  -0.984   0.586  NBD  G0E  27  
G0E  CBK  C19  C  0  1  N  N  N  -58.805  -18.917  120.904   7.494  -2.229   0.696  CBK  G0E  28  
G0E  C6   C20  C  0  1  Y  N  N  -60.509  -19.908  122.620   5.406  -0.882   0.280  C6   G0E  29  
G0E  N1   N6   N  0  1  Y  N  N  -59.850  -20.201  123.732   4.443  -1.757   0.002  N1   G0E  30  
G0E  C2   C21  C  0  1  Y  N  N  -60.477  -20.731  124.777   3.216  -1.345  -0.270  C2   G0E  31  
G0E  CBE  C22  C  0  1  Y  N  N  -59.831  -21.057  125.915   2.175  -2.356  -0.579  CBE  G0E  32  
G0E  CBF  C23  C  0  1  Y  N  N  -60.524  -21.614  126.958   2.448  -3.723  -0.475  CBF  G0E  33  
G0E  NBH  N7   N  0  1  Y  N  N  -59.854  -21.929  128.065   1.492  -4.589  -0.761  NBH  G0E  34  
G0E  CBJ  C24  C  0  1  Y  N  N  -58.500  -21.712  128.149   0.297  -4.181  -1.138  CBJ  G0E  35  
G0E  NBI  N8   N  0  1  Y  N  N  -57.819  -21.165  127.116  -0.002  -2.901  -1.250  NBI  G0E  36  
G0E  CBG  C25  C  0  1  Y  N  N  -58.477  -20.846  125.978   0.893  -1.968  -0.978  CBG  G0E  37  
G0E  H1   H1   H  0  1  N  N  N  -68.172  -17.317  127.534  -5.018   1.169  -0.924  H1   G0E  38  
G0E  H2   H2   H  0  1  N  N  N  -70.350  -16.289  131.060  -6.472  -1.694   1.882  H2   G0E  39  
G0E  H3   H3   H  0  1  N  N  N  -69.793  -18.482  132.010  -4.325  -1.617   3.084  H3   G0E  40  
G0E  H4   H4   H  0  1  N  N  N  -68.410  -20.081  130.775  -2.517  -0.151   2.285  H4   G0E  41  
G0E  H5   H5   H  0  1  N  N  N  -67.635  -20.720  128.571  -2.844   2.249  -0.315  H5   G0E  42  
G0E  H6   H6   H  0  1  N  N  N  -64.936  -19.233  125.380   1.324   0.722   0.585  H6   G0E  43  
G0E  H7   H7   H  0  1  N  N  N  -66.765  -22.156  127.877  -1.617   3.618  -0.579  H7   G0E  44  
G0E  H8   H8   H  0  1  N  N  N  -65.793  -23.923  126.477   0.175   5.182  -1.200  H8   G0E  45  
G0E  H9   H9   H  0  1  N  N  N  -63.337  -23.968  124.783   3.102   5.420  -0.178  H9   G0E  46  
G0E  H10  H10  H  0  1  N  N  N  -65.016  -24.497  124.429   3.719   4.249  -1.367  H10  G0E  47  
G0E  H11  H11  H  0  1  N  N  N  -64.190  -23.337  123.334   2.494   5.446  -1.851  H11  G0E  48  
G0E  H12  H12  H  0  1  N  N  N  -64.276  -20.899  122.828   4.097   2.904   0.085  H12  G0E  49  
G0E  H13  H13  H  0  1  N  N  N  -63.090  -19.731  120.921   6.390   2.254   0.690  H13  G0E  50  
G0E  H14  H14  H  0  1  N  N  N  -58.912  -18.536  119.878   7.448  -2.595   1.722  H14  G0E  51  
G0E  H15  H15  H  0  1  N  N  N  -58.413  -18.120  121.552   7.070  -2.976   0.025  H15  G0E  52  
G0E  H16  H16  H  0  1  N  N  N  -58.109  -19.769  120.908   8.533  -2.044   0.424  H16  G0E  53  
G0E  H17  H17  H  0  1  N  N  N  -61.587  -21.793  126.884   3.425  -4.065  -0.167  H17  G0E  54  
G0E  H18  H18  H  0  1  N  N  N  -57.972  -21.982  129.052  -0.461  -4.917  -1.364  H18  G0E  55  
G0E  H19  H19  H  0  1  N  N  N  -57.946  -20.432  125.134   0.639  -0.922  -1.066  H19  G0E  56  
#   #
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
G0E  NBC  CBB  DOUB  Y  N   1  
G0E  NBC  NBD  SING  Y  N   2  
G0E  CBK  NBD  SING  N  N   3  
G0E  CBB  C5   SING  Y  N   4  
G0E  NBD  C6   SING  Y  N   5  
G0E  C5   C6   DOUB  Y  N   6  
G0E  C5   C4   SING  Y  N   7  
G0E  C6   N1   SING  Y  N   8  
G0E  C4   NAU  SING  N  N   9  
G0E  C4   N3   DOUB  Y  N  10  
G0E  NAU  CAD  SING  N  N  11  
G0E  N1   C2   DOUB  Y  N  12  
G0E  CAT  CAF  SING  N  N  13  
G0E  N3   C2   SING  Y  N  14  
G0E  C2   CBE  SING  N  N  15  
G0E  CAD  CAF  DOUB  Y  N  16  
G0E  CAD  CAB  SING  Y  N  17  
G0E  CAF  CAE  SING  Y  N  18  
G0E  CAB  CAA  DOUB  Y  N  19  
G0E  CBE  CBG  DOUB  Y  N  20  
G0E  CBE  CBF  SING  Y  N  21  
G0E  CBG  NBI  SING  Y  N  22  
G0E  CAE  CAC  DOUB  Y  N  23  
G0E  CAA  CAC  SING  Y  N  24  
G0E  CAA  CAG  SING  N  N  25  
G0E  CBF  NBH  DOUB  Y  N  26  
G0E  NBI  CBJ  DOUB  Y  N  27  
G0E  OAI  CAG  DOUB  N  N  28  
G0E  CAG  NAH  SING  N  N  29  
G0E  FAS  CAP  SING  N  N  30  
G0E  NBH  CBJ  SING  Y  N  31  
G0E  NAH  CAJ  SING  N  N  32  
G0E  CAL  CAJ  DOUB  Y  N  33  
G0E  CAL  CAN  SING  Y  N  34  
G0E  CAP  FAQ  SING  N  N  35  
G0E  CAP  CAN  SING  N  N  36  
G0E  CAP  FAR  SING  N  N  37  
G0E  CAJ  CAK  SING  Y  N  38  
G0E  CAN  CAO  DOUB  Y  N  39  
G0E  CAK  CAM  DOUB  Y  N  40  
G0E  CAO  CAM  SING  Y  N  41  
G0E  CAL  H1   SING  N  N  42  
G0E  CAO  H2   SING  N  N  43  
G0E  CAM  H3   SING  N  N  44  
G0E  CAK  H4   SING  N  N  45  
G0E  NAH  H5   SING  N  N  46  
G0E  CAB  H6   SING  N  N  47  
G0E  CAC  H7   SING  N  N  48  
G0E  CAE  H8   SING  N  N  49  
G0E  CAT  H9   SING  N  N  50  
G0E  CAT  H10  SING  N  N  51  
G0E  CAT  H11  SING  N  N  52  
G0E  NAU  H12  SING  N  N  53  
G0E  CBB  H13  SING  N  N  54  
G0E  CBK  H14  SING  N  N  55  
G0E  CBK  H15  SING  N  N  56  
G0E  CBK  H16  SING  N  N  57  
G0E  CBF  H17  SING  N  N  58  
G0E  CBJ  H18  SING  N  N  59  
G0E  CBG  H19  SING  N  N  60  
#   #
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
G0E  InChI             InChI                 1.03   "InChI=1S/C25H19F3N8O/c1-14-6-7-15(24(37)32-18-5-3-4-17(9-18)25(26,27)28)8-20(14)33-22-19-12-31-36(2)23(19)35-21(34-22)16-10-29-13-30-11-16/h3-13H,1-2H3,(H,32,37)(H,33,34,35)"  
G0E  InChIKey          InChI                 1.03   QRWLLJMNPVOXLQ-UHFFFAOYSA-N  
G0E  SMILES_CANONICAL  CACTVS                3.385  "Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc12)c5cncnc5"  
G0E  SMILES            CACTVS                3.385  "Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc12)c5cncnc5"  
G0E  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cncnc4)C)C(=O)Nc5cccc(c5)C(F)(F)F"  
G0E  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cncnc4)C)C(=O)Nc5cccc(c5)C(F)(F)F"  
#
_pdbx_chem_comp_identifier.comp_id          G0E
_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-[(1-methyl-6-pyrimidin-5-yl-pyrazolo[3,4-d]pyrimidin-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
G0E  "Create component"  2018-08-20  EBI   
G0E  "Initial release"   2019-08-28  RCSB  
##
