data_G0N
#

_chem_comp.id                                   G0N
_chem_comp.name                                 "3-[(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C28 H20 F3 N7 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                       527.500
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    G0N
_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       6HEU
_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
G0N  FBK  F1   F  0  1  N  N  N  -57.347  -10.984  89.146  -8.426  -1.634   0.413  FBK  G0N   1  
G0N  CBJ  C1   C  0  1  N  N  N  -57.053  -10.971  90.445  -7.645  -0.665  -0.227  CBJ  G0N   2  
G0N  FBL  F2   F  0  1  N  N  N  -56.014  -10.255  90.601  -7.429  -1.044  -1.556  FBL  G0N   3  
G0N  FBM  F3   F  0  1  N  N  N  -58.080  -10.375  91.118  -8.309   0.566  -0.194  FBM  G0N   4  
G0N  CBF  C2   C  0  1  Y  N  N  -56.794  -12.277  90.964  -6.320  -0.540   0.481  CBF  G0N   5  
G0N  CBE  C3   C  0  1  Y  N  N  -56.017  -13.226  90.269  -5.379   0.364   0.030  CBE  G0N   6  
G0N  CBG  C4   C  0  1  Y  N  N  -57.302  -12.616  92.215  -6.050  -1.327   1.586  CBG  G0N   7  
G0N  CBH  C5   C  0  1  Y  N  N  -57.052  -13.876  92.749  -4.837  -1.215   2.239  CBH  G0N   8  
G0N  CBI  C6   C  0  1  Y  N  N  -56.278  -14.805  92.053  -3.890  -0.316   1.790  CBI  G0N   9  
G0N  CBD  C7   C  0  1  Y  N  N  -55.734  -14.500  90.803  -4.159   0.479   0.683  CBD  G0N  10  
G0N  NBB  N1   N  0  1  N  N  N  -55.019  -15.480  90.176  -3.204   1.395   0.229  NBB  G0N  11  
G0N  CBA  C8   C  0  1  N  N  N  -54.004  -15.208  89.320  -1.894   1.162   0.439  CBA  G0N  12  
G0N  OBC  O1   O  0  1  N  N  N  -53.654  -14.070  89.019  -1.535   0.113   0.939  OBC  G0N  13  
G0N  CAL  C9   C  0  1  Y  N  N  -53.403  -16.311  88.684  -0.892   2.181   0.063  CAL  G0N  14  
G0N  CAK  C10  C  0  1  Y  N  N  -52.450  -16.088  87.684   0.469   1.899   0.172  CAK  G0N  15  
G0N  CAM  C11  C  0  1  Y  N  N  -53.753  -17.620  88.992  -1.305   3.429  -0.409  CAM  G0N  16  
G0N  CAN  C12  C  0  1  Y  N  N  -53.143  -18.688  88.318  -0.368   4.379  -0.760  CAN  G0N  17  
G0N  CAO  C13  C  0  1  Y  N  N  -52.190  -18.469  87.320   0.981   4.100  -0.647  CAO  G0N  18  
G0N  CAZ  C14  C  0  1  N  N  N  -51.610  -19.568  86.666   1.998   5.143  -1.033  CAZ  G0N  19  
G0N  CAJ  C15  C  0  1  Y  N  N  -51.834  -17.148  87.012   1.403   2.858  -0.188  CAJ  G0N  20  
G0N  NAI  N2   N  0  1  N  N  N  -50.941  -16.940  86.021   2.769   2.582  -0.075  NAI  G0N  21  
G0N  CAF  C16  C  0  1  Y  N  N  -49.616  -16.811  86.230   3.215   1.274  -0.112  CAF  G0N  22  
G0N  NAA  N3   N  0  1  Y  N  N  -48.842  -16.304  85.237   2.365   0.290  -0.390  NAA  G0N  23  
G0N  NAE  N4   N  0  1  Y  N  N  -49.046  -17.196  87.379   4.494   1.001   0.126  NAE  G0N  24  
G0N  CAD  C17  C  0  1  Y  N  N  -47.720  -17.061  87.547   4.923  -0.256   0.090  CAD  G0N  25  
G0N  CAH  C18  C  0  1  Y  N  N  -47.129  -17.450  88.738   6.351  -0.561   0.356  CAH  G0N  26  
G0N  CAU  C19  C  0  1  Y  N  N  -47.918  -17.945  89.769   6.823  -1.876   0.318  CAU  G0N  27  
G0N  CAV  C20  C  0  1  Y  N  N  -47.334  -18.343  90.971   8.159  -2.115   0.572  CAV  G0N  28  
G0N  NAW  N5   N  0  1  Y  N  N  -45.943  -18.246  91.138   8.984  -1.124   0.847  NAW  G0N  29  
G0N  CAX  C21  C  0  1  Y  N  N  -45.158  -17.737  90.094   8.579   0.130   0.893  CAX  G0N  30  
G0N  CAY  C22  C  0  1  Y  N  N  -45.750  -17.343  88.895   7.260   0.459   0.646  CAY  G0N  31  
G0N  NAC  N6   N  0  1  Y  N  N  -46.955  -16.552  86.567   4.072  -1.241  -0.183  NAC  G0N  32  
G0N  CAB  C23  C  0  1  Y  N  N  -47.516  -16.167  85.404   2.794  -0.967  -0.426  CAB  G0N  33  
G0N  CAG  C24  C  0  1  Y  N  N  -46.713  -15.632  84.399   1.845  -2.066  -0.736  CAG  G0N  34  
G0N  CAP  C25  C  0  1  Y  N  N  -47.242  -15.330  83.145   2.248  -3.402  -0.668  CAP  G0N  35  
G0N  CAQ  C26  C  0  1  Y  N  N  -46.415  -14.794  82.157   1.332  -4.393  -0.959  CAQ  G0N  36  
G0N  NAR  N7   N  0  1  Y  N  N  -45.054  -14.551  82.404   0.094  -4.092  -1.298  NAR  G0N  37  
G0N  CAS  C27  C  0  1  Y  N  N  -44.541  -14.850  83.663  -0.326  -2.845  -1.374  CAS  G0N  38  
G0N  CAT  C28  C  0  1  Y  N  N  -45.368  -15.383  84.650   0.524  -1.792  -1.099  CAT  G0N  39  
G0N  H1   H1   H  0  1  N  N  N  -55.626  -12.969  89.296  -5.592   0.982  -0.831  H1   G0N  40  
G0N  H2   H2   H  0  1  N  N  N  -57.890  -11.901  92.771  -6.790  -2.031   1.940  H2   G0N  41  
G0N  H3   H3   H  0  1  N  N  N  -57.462  -14.138  93.713  -4.629  -1.831   3.101  H3   G0N  42  
G0N  H4   H4   H  0  1  N  N  N  -56.096  -15.777  92.488  -2.942  -0.228   2.300  H4   G0N  43  
G0N  H5   H5   H  0  1  N  N  N  -55.253  -16.435  90.355  -3.486   2.197  -0.238  H5   G0N  44  
G0N  H6   H6   H  0  1  N  N  N  -52.184  -15.074  87.425   0.795   0.936   0.537  H6   G0N  45  
G0N  H7   H7   H  0  1  N  N  N  -54.496  -17.815  89.751  -2.359   3.650  -0.499  H7   G0N  46  
G0N  H8   H8   H  0  1  N  N  N  -53.416  -19.701  88.576  -0.690   5.343  -1.125  H8   G0N  47  
G0N  H9   H9   H  0  1  N  N  N  -50.709  -19.886  87.211   2.237   5.757  -0.164  H9   G0N  48  
G0N  H10  H10  H  0  1  N  N  N  -52.331  -20.398  86.635   2.903   4.653  -1.392  H10  G0N  49  
G0N  H11  H11  H  0  1  N  N  N  -51.336  -19.281  85.640   1.589   5.775  -1.822  H11  G0N  50  
G0N  H12  H12  H  0  1  N  N  N  -51.281  -16.878  85.082   3.404   3.308   0.028  H12  G0N  51  
G0N  H13  H13  H  0  1  N  N  N  -48.987  -18.022  89.639   6.153  -2.693   0.094  H13  G0N  52  
G0N  H14  H14  H  0  1  N  N  N  -47.950  -18.725  91.772   8.533  -3.128   0.545  H14  G0N  53  
G0N  H15  H15  H  0  1  N  N  N  -44.089  -17.650  90.219   9.289   0.911   1.122  H15  G0N  54  
G0N  H16  H16  H  0  1  N  N  N  -45.141  -16.956  88.091   6.937   1.488   0.680  H16  G0N  55  
G0N  H17  H17  H  0  1  N  N  N  -48.287  -15.510  82.939   3.261  -3.656  -0.392  H17  G0N  56  
G0N  H18  H18  H  0  1  N  N  N  -46.828  -14.562  81.187   1.634  -5.429  -0.909  H18  G0N  57  
G0N  H19  H19  H  0  1  N  N  N  -43.498  -14.668  83.876  -1.350  -2.643  -1.655  H19  G0N  58  
G0N  H20  H20  H  0  1  N  N  N  -44.958  -15.606  85.624   0.172  -0.773  -1.159  H20  G0N  59  
#   #
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
G0N  CAQ  NAR  DOUB  Y  N   1  
G0N  CAQ  CAP  SING  Y  N   2  
G0N  NAR  CAS  SING  Y  N   3  
G0N  CAP  CAG  DOUB  Y  N   4  
G0N  CAS  CAT  DOUB  Y  N   5  
G0N  CAG  CAT  SING  Y  N   6  
G0N  CAG  CAB  SING  N  N   7  
G0N  NAA  CAB  DOUB  Y  N   8  
G0N  NAA  CAF  SING  Y  N   9  
G0N  CAB  NAC  SING  Y  N  10  
G0N  NAI  CAF  SING  N  N  11  
G0N  NAI  CAJ  SING  N  N  12  
G0N  CAF  NAE  DOUB  Y  N  13  
G0N  NAC  CAD  DOUB  Y  N  14  
G0N  CAZ  CAO  SING  N  N  15  
G0N  CAJ  CAO  DOUB  Y  N  16  
G0N  CAJ  CAK  SING  Y  N  17  
G0N  CAO  CAN  SING  Y  N  18  
G0N  NAE  CAD  SING  Y  N  19  
G0N  CAD  CAH  SING  N  N  20  
G0N  CAK  CAL  DOUB  Y  N  21  
G0N  CAN  CAM  DOUB  Y  N  22  
G0N  CAL  CAM  SING  Y  N  23  
G0N  CAL  CBA  SING  N  N  24  
G0N  CAH  CAY  DOUB  Y  N  25  
G0N  CAH  CAU  SING  Y  N  26  
G0N  CAY  CAX  SING  Y  N  27  
G0N  OBC  CBA  DOUB  N  N  28  
G0N  FBK  CBJ  SING  N  N  29  
G0N  CBA  NBB  SING  N  N  30  
G0N  CAU  CAV  DOUB  Y  N  31  
G0N  CAX  NAW  DOUB  Y  N  32  
G0N  NBB  CBD  SING  N  N  33  
G0N  CBE  CBD  DOUB  Y  N  34  
G0N  CBE  CBF  SING  Y  N  35  
G0N  CBJ  FBL  SING  N  N  36  
G0N  CBJ  CBF  SING  N  N  37  
G0N  CBJ  FBM  SING  N  N  38  
G0N  CBD  CBI  SING  Y  N  39  
G0N  CBF  CBG  DOUB  Y  N  40  
G0N  CAV  NAW  SING  Y  N  41  
G0N  CBI  CBH  DOUB  Y  N  42  
G0N  CBG  CBH  SING  Y  N  43  
G0N  CBE  H1   SING  N  N  44  
G0N  CBG  H2   SING  N  N  45  
G0N  CBH  H3   SING  N  N  46  
G0N  CBI  H4   SING  N  N  47  
G0N  NBB  H5   SING  N  N  48  
G0N  CAK  H6   SING  N  N  49  
G0N  CAM  H7   SING  N  N  50  
G0N  CAN  H8   SING  N  N  51  
G0N  CAZ  H9   SING  N  N  52  
G0N  CAZ  H10  SING  N  N  53  
G0N  CAZ  H11  SING  N  N  54  
G0N  NAI  H12  SING  N  N  55  
G0N  CAU  H13  SING  N  N  56  
G0N  CAV  H14  SING  N  N  57  
G0N  CAX  H15  SING  N  N  58  
G0N  CAY  H16  SING  N  N  59  
G0N  CAP  H17  SING  N  N  60  
G0N  CAQ  H18  SING  N  N  61  
G0N  CAS  H19  SING  N  N  62  
G0N  CAT  H20  SING  N  N  63  
#   #
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
G0N  InChI             InChI                 1.03   "InChI=1S/C28H20F3N7O/c1-17-5-6-20(26(39)34-22-4-2-3-21(16-22)28(29,30)31)15-23(17)35-27-37-24(18-7-11-32-12-8-18)36-25(38-27)19-9-13-33-14-10-19/h2-16H,1H3,(H,34,39)(H,35,36,37,38)"  
G0N  InChIKey          InChI                 1.03   QRGMMQTYOVICBC-UHFFFAOYSA-N  
G0N  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccc(cc1Nc2nc(nc(n2)c3ccncc3)c4ccncc4)C(=O)Nc5cccc(c5)C(F)(F)F"  
G0N  SMILES            CACTVS                3.385  "Cc1ccc(cc1Nc2nc(nc(n2)c3ccncc3)c4ccncc4)C(=O)Nc5cccc(c5)C(F)(F)F"  
G0N  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1ccc(cc1Nc2nc(nc(n2)c3ccncc3)c4ccncc4)C(=O)Nc5cccc(c5)C(F)(F)F"  
G0N  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1ccc(cc1Nc2nc(nc(n2)c3ccncc3)c4ccncc4)C(=O)Nc5cccc(c5)C(F)(F)F"  
#
_pdbx_chem_comp_identifier.comp_id          G0N
_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       "3-[(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)amino]-4-methyl-~{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
G0N  "Create component"  2018-08-21  EBI   
G0N  "Initial release"   2019-08-28  RCSB  
##
