data_G8E
#

_chem_comp.id                                   G8E
_chem_comp.name                                 "3-azanyl-6-(4-morpholin-4-ylsulfonylphenyl)-~{N}-pyridin-3-yl-pyrazine-2-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H20 N6 O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-09-05
_chem_comp.pdbx_modified_date                   2019-07-12
_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                       440.476
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    G8E
_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       6HK4
_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
G8E  C1   C1   C  0  1  N  N  N  -17.130   0.575  -11.117   4.572   2.278  -2.013  C1   G8E   1  
G8E  C10  C2   C  0  1  Y  N  N  -12.669   3.235   -6.159  -0.784  -1.851   0.130  C10  G8E   2  
G8E  C11  C3   C  0  1  Y  N  N  -12.238   4.322   -6.936  -0.946  -3.218  -0.113  C11  G8E   3  
G8E  C12  C4   C  0  1  Y  N  N  -11.771   5.482   -4.999  -3.200  -2.906  -0.397  C12  G8E   4  
G8E  C13  C5   C  0  1  Y  N  N  -12.206   4.396   -4.240  -3.040  -1.530  -0.162  C13  G8E   5  
G8E  C14  C6   C  0  1  N  N  N  -12.197   4.370   -2.726  -4.213  -0.632  -0.190  C14  G8E   6  
G8E  C15  C7   C  0  1  Y  N  N  -12.784   2.830   -0.753  -5.159   1.542  -0.006  C15  G8E   7  
G8E  C16  C8   C  0  1  Y  N  N  -12.378   3.746    0.157  -6.314   1.246  -0.725  C16  G8E   8  
G8E  C17  C9   C  0  1  Y  N  N  -12.461   3.466    1.467  -7.394   2.108  -0.621  C17  G8E   9  
G8E  C18  C10  C  0  1  Y  N  N  -12.974   2.253    1.889  -7.291   3.224   0.188  C18  G8E  10  
G8E  C19  C11  C  0  1  Y  N  N  -13.300   1.626   -0.328  -5.132   2.684   0.786  C19  G8E  11  
G8E  C2   C12  C  0  1  N  N  N  -18.363  -0.974   -9.835   5.535   0.119  -2.426  C2   G8E  12  
G8E  C20  C13  C  0  1  N  N  N  -15.899  -0.129  -10.520   5.091   2.302  -0.570  C20  G8E  13  
G8E  C3   C14  C  0  1  N  N  N  -17.025  -1.196   -9.128   6.103   0.032  -1.005  C3   G8E  14  
G8E  C4   C15  C  0  1  Y  N  N  -14.159  -0.185   -8.239   3.083  -0.285   0.951  C4   G8E  15  
G8E  C5   C16  C  0  1  Y  N  N  -14.586   0.045   -6.925   2.938  -1.618   0.609  C5   G8E  16  
G8E  C6   C17  C  0  1  Y  N  N  -14.097   1.145   -6.236   1.685  -2.131   0.342  C6   G8E  17  
G8E  C7   C18  C  0  1  Y  N  N  -13.199   2.000   -6.868   0.565  -1.305   0.417  C7   G8E  18  
G8E  C8   C19  C  0  1  Y  N  N  -12.797   1.765   -8.169   0.718   0.037   0.762  C8   G8E  19  
G8E  C9   C20  C  0  1  Y  N  N  -13.258   0.661   -8.875   1.975   0.540   1.027  C9   G8E  20  
G8E  N1   N1   N  0  1  N  N  N  -16.066  -1.214   -9.920   5.311   0.914  -0.133  N1   G8E  21  
G8E  N2   N2   N  0  1  Y  N  N  -11.779   5.423   -6.340  -2.142  -3.710  -0.370  N2   G8E  22  
G8E  N3   N3   N  0  1  Y  N  N  -12.659   3.304   -4.823  -1.833  -1.041   0.101  N3   G8E  23  
G8E  N4   N4   N  0  1  N  N  N  -12.702   3.101   -2.173  -4.044   0.700  -0.075  N4   G8E  24  
G8E  N5   N5   N  0  1  Y  N  N  -13.399   1.350    0.993  -6.182   3.477   0.857  N5   G8E  25  
G8E  N6   N6   N  0  1  N  N  N  -11.274   6.654   -4.344  -4.454  -3.421  -0.670  N6   G8E  26  
G8E  O1   O1   O  0  1  N  N  N  -18.378   0.193  -10.608   5.454   1.491  -2.817  O1   G8E  27  
G8E  O2   O2   O  0  1  N  N  N  -13.663  -2.038  -10.262   4.487   1.506   2.117  O2   G8E  28  
G8E  O3   O3   O  0  1  N  N  N  -15.223  -2.791   -8.103   5.489  -0.743   1.686  O3   G8E  29  
G8E  O4   O4   O  0  1  N  N  N  -11.779   5.295   -2.091  -5.330  -1.095  -0.317  O4   G8E  30  
G8E  S1   S1   S  0  1  N  N  N  -14.791  -1.606   -9.149   4.685   0.362   1.297  S1   G8E  31  
G8E  H1   H1   H  0  1  N  N  N  -17.014   1.655  -10.942   3.573   1.842  -2.033  H1   G8E  32  
G8E  H2   H2   H  0  1  N  N  N  -17.136   0.377  -12.199   4.534   3.296  -2.403  H2   G8E  33  
G8E  H3   H3   H  0  1  N  N  N  -12.278   4.267   -8.014  -0.088  -3.874  -0.092  H3   G8E  34  
G8E  H4   H4   H  0  1  N  N  N  -11.989   4.699   -0.170  -6.366   0.367  -1.350  H4   G8E  35  
G8E  H5   H5   H  0  1  N  N  N  -12.126   4.191    2.194  -8.305   1.910  -1.164  H5   G8E  36  
G8E  H6   H6   H  0  1  N  N  N  -13.033   2.032    2.945  -8.129   3.899   0.273  H6   G8E  37  
G8E  H7   H7   H  0  1  N  N  N  -13.628   0.897   -1.054  -4.242   2.923   1.348  H7   G8E  38  
G8E  H8   H8   H  0  1  N  N  N  -18.561  -1.834  -10.492   6.189  -0.418  -3.113  H8   G8E  39  
G8E  H9   H9   H  0  1  N  N  N  -19.155  -0.903   -9.075   4.540  -0.325  -2.448  H9   G8E  40  
G8E  H10  H10  H  0  1  N  N  N  -15.200  -0.320  -11.348   6.030   2.854  -0.527  H10  G8E  41  
G8E  H11  H11  H  0  1  N  N  N  -16.869  -0.383   -8.404   6.037  -0.995  -0.645  H11  G8E  42  
G8E  H12  H12  H  0  1  N  N  N  -15.288  -0.627   -6.454   3.806  -2.257   0.550  H12  G8E  43  
G8E  H13  H13  H  0  1  N  N  N  -14.410   1.336   -5.220   1.573  -3.171   0.074  H13  G8E  44  
G8E  H14  H14  H  0  1  N  N  N  -12.113   2.451   -8.645  -0.146   0.682   0.822  H14  G8E  45  
G8E  H15  H15  H  0  1  N  N  N  -12.927   0.466   -9.885   2.095   1.579   1.295  H15  G8E  46  
G8E  H16  H16  H  0  1  N  N  N  -13.003   2.392   -2.810  -3.151   1.075  -0.039  H16  G8E  47  
G8E  H17  H17  H  0  1  N  N  N  -10.978   7.319   -5.029  -5.234  -2.846  -0.626  H17  G8E  48  
G8E  H18  H18  H  0  1  N  N  N  -11.998   7.054   -3.782  -4.553  -4.356  -0.906  H18  G8E  49  
G8E  H21  H21  H  0  1  N  N  N  -15.439   0.570   -9.806   4.355   2.779   0.077  H21  G8E  50  
G8E  H22  H22  H  0  1  N  N  N  -17.062  -2.158   -8.597   7.144   0.355  -1.005  H22  G8E  51  
#   #
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
G8E  C1   C20  SING  N  N   1  
G8E  C1   O1   SING  N  N   2  
G8E  C10  C11  DOUB  Y  N   3  
G8E  C10  C7   SING  N  N   4  
G8E  C10  N3   SING  Y  N   5  
G8E  C11  N2   SING  Y  N   6  
G8E  C12  C13  SING  Y  N   7  
G8E  C12  N2   DOUB  Y  N   8  
G8E  C12  N6   SING  N  N   9  
G8E  C13  C14  SING  N  N  10  
G8E  C13  N3   DOUB  Y  N  11  
G8E  C14  N4   SING  N  N  12  
G8E  C14  O4   DOUB  N  N  13  
G8E  C15  C16  DOUB  Y  N  14  
G8E  C15  C19  SING  Y  N  15  
G8E  C15  N4   SING  N  N  16  
G8E  C16  C17  SING  Y  N  17  
G8E  C17  C18  DOUB  Y  N  18  
G8E  C18  N5   SING  Y  N  19  
G8E  C19  N5   DOUB  Y  N  20  
G8E  C2   C3   SING  N  N  21  
G8E  C2   O1   SING  N  N  22  
G8E  C20  N1   SING  N  N  23  
G8E  C3   N1   SING  N  N  24  
G8E  C4   C5   DOUB  Y  N  25  
G8E  C4   C9   SING  Y  N  26  
G8E  C4   S1   SING  N  N  27  
G8E  C5   C6   SING  Y  N  28  
G8E  C6   C7   DOUB  Y  N  29  
G8E  C7   C8   SING  Y  N  30  
G8E  C8   C9   DOUB  Y  N  31  
G8E  N1   S1   SING  N  N  32  
G8E  O2   S1   DOUB  N  N  33  
G8E  O3   S1   DOUB  N  N  34  
G8E  C1   H1   SING  N  N  35  
G8E  C1   H2   SING  N  N  36  
G8E  C11  H3   SING  N  N  37  
G8E  C16  H4   SING  N  N  38  
G8E  C17  H5   SING  N  N  39  
G8E  C18  H6   SING  N  N  40  
G8E  C19  H7   SING  N  N  41  
G8E  C2   H8   SING  N  N  42  
G8E  C2   H9   SING  N  N  43  
G8E  C20  H10  SING  N  N  44  
G8E  C3   H11  SING  N  N  45  
G8E  C5   H12  SING  N  N  46  
G8E  C6   H13  SING  N  N  47  
G8E  C8   H14  SING  N  N  48  
G8E  C9   H15  SING  N  N  49  
G8E  N4   H16  SING  N  N  50  
G8E  N6   H17  SING  N  N  51  
G8E  N6   H18  SING  N  N  52  
G8E  C20  H21  SING  N  N  53  
G8E  C3   H22  SING  N  N  54  
#   #
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
G8E  InChI             InChI                 1.03   "InChI=1S/C20H20N6O4S/c21-19-18(20(27)24-15-2-1-7-22-12-15)25-17(13-23-19)14-3-5-16(6-4-14)31(28,29)26-8-10-30-11-9-26/h1-7,12-13H,8-11H2,(H2,21,23)(H,24,27)"  
G8E  InChIKey          InChI                 1.03   XNDBMYMVADOBNP-UHFFFAOYSA-N  
G8E  SMILES_CANONICAL  CACTVS                3.385  "Nc1ncc(nc1C(=O)Nc2cccnc2)c3ccc(cc3)[S](=O)(=O)N4CCOCC4"  
G8E  SMILES            CACTVS                3.385  "Nc1ncc(nc1C(=O)Nc2cccnc2)c3ccc(cc3)[S](=O)(=O)N4CCOCC4"  
G8E  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(cnc1)NC(=O)c2c(ncc(n2)c3ccc(cc3)S(=O)(=O)N4CCOCC4)N"  
G8E  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(cnc1)NC(=O)c2c(ncc(n2)c3ccc(cc3)S(=O)(=O)N4CCOCC4)N"  
#
_pdbx_chem_comp_identifier.comp_id          G8E
_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-azanyl-6-(4-morpholin-4-ylsulfonylphenyl)-~{N}-pyridin-3-yl-pyrazine-2-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
G8E  "Create component"  2018-09-05  EBI   
G8E  "Initial release"   2019-07-17  RCSB  
##
