data_KE8
#

_chem_comp.id                                   KE8
_chem_comp.name                                 "6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H27 N7 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-05-15
_chem_comp.pdbx_modified_date                   2019-11-29
_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                       453.560
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KE8
_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       6RQ4
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
KE8  C1   C1   C  0  1  N  N  N  13.640  10.163  41.452   7.368   3.485  -0.459  C1   KE8   1  
KE8  C5   C2   C  0  1  Y  N  N  10.298   8.991  40.662   7.660  -0.020   0.369  C5   KE8   2  
KE8  C6   C3   C  0  1  Y  N  N  11.459   8.847  41.382   6.908   1.069   0.046  C6   KE8   3  
KE8  C8   C4   C  0  1  Y  N  N  11.059   7.118  43.119   4.781  -0.057   0.089  C8   KE8   4  
KE8  C10  C5   C  0  1  Y  N  N  10.728   5.318  44.471   4.735  -2.304   0.608  C10  KE8   5  
KE8  C11  C6   C  0  1  Y  N  N   9.401   5.655  44.638   3.360  -2.303   0.470  C11  KE8   6  
KE8  C12  C7   C  0  1  Y  N  N   8.966   6.794  43.975   2.725  -1.103   0.126  C12  KE8   7  
KE8  C14  C8   C  0  1  Y  N  N   7.592   7.272  44.080   1.258  -1.049  -0.033  C14  KE8   8  
KE8  C15  C9   C  0  1  Y  N  N   6.545   6.811  44.819   0.561   0.047  -0.359  C15  KE8   9  
KE8  C16  C10  C  0  1  Y  N  N   5.348   7.570  44.653  -0.828  -0.159  -0.450  C16  KE8  10  
KE8  C21  C11  C  0  1  N  N  N   2.152   9.916  46.381  -5.143   0.722   0.399  C21  KE8  11  
KE8  C23  C12  C  0  1  N  N  N  -0.109  10.812  46.240  -7.084   1.821   1.342  C23  KE8  12  
KE8  C24  C13  C  0  1  N  N  N  -1.378  11.101  47.012  -8.507   2.295   1.031  C24  KE8  13  
KE8  C26  C14  C  0  1  N  N  N  -0.208  11.053  49.031  -8.789   0.491  -0.519  C26  KE8  14  
KE8  C27  C15  C  0  1  N  N  N   1.100  10.849  48.325  -7.369  -0.001  -0.224  C27  KE8  15  
KE8  C28  C16  C  0  1  N  N  N   4.228   9.403  43.630  -2.702  -1.522  -0.321  C28  KE8  16  
KE8  C31  C17  C  0  1  Y  N  N   5.519   8.619  43.787  -1.193  -1.452  -0.186  C31  KE8  17  
KE8  N2   N1   N  0  1  Y  N  N  12.289   9.850  40.998   7.751   2.115  -0.109  N2   KE8  18  
KE8  N3   N2   N  0  1  Y  N  N  11.707  10.658  40.068   9.054   1.658   0.126  N3   KE8  19  
KE8  C4   C18  C  0  1  Y  N  N  10.508  10.123  39.881   8.998   0.383   0.416  C4   KE8  20  
KE8  N7   N3   N  0  1  N  N  N  11.885   7.898  42.322   5.523   1.098  -0.100  N7   KE8  21  
KE8  N9   N4   N  0  1  Y  N  N  11.587   6.031  43.721   5.407  -1.180   0.413  N9   KE8  22  
KE8  N13  N5   N  0  1  Y  N  N   9.784   7.534  43.213   3.467  -0.010  -0.054  N13  KE8  23  
KE8  C17  C19  C  0  1  N  N  N   3.971   7.589  45.157  -2.055   0.617  -0.754  C17  KE8  24  
KE8  O18  O1   O  0  1  N  N  N   3.423   6.803  45.928  -2.076   1.801  -1.033  O18  KE8  25  
KE8  N19  N6   N  0  1  N  N  N   3.376   8.686  44.601  -3.138  -0.170  -0.680  N19  KE8  26  
KE8  C20  C20  C  0  1  N  N  N   2.073   9.181  45.045  -4.521   0.250  -0.917  C20  KE8  27  
KE8  N22  N7   N  0  1  N  N  N   0.874  10.093  47.082  -6.530   1.143   0.161  N22  KE8  28  
KE8  O25  O2   O  0  1  N  N  N  -1.119  11.803  48.223  -9.299   1.175   0.628  O25  KE8  29  
KE8  C29  C21  C  0  1  N  N  N   3.721   9.178  42.207  -3.331  -1.945   1.008  C29  KE8  30  
KE8  C30  C22  C  0  1  N  N  N   4.386  10.891  43.940  -3.086  -2.510  -1.424  C30  KE8  31  
KE8  S32  S1   S  0  1  Y  N  N   7.127   8.676  43.171   0.173  -2.413   0.169  S32  KE8  32  
KE8  H33  H1   H  0  1  N  N  N  14.001  11.065  40.936   7.174   4.052   0.451  H33  KE8  33  
KE8  H34  H2   H  0  1  N  N  N  13.630  10.341  42.537   8.178   3.958  -1.015  H34  KE8  34  
KE8  H35  H3   H  0  1  N  N  N  14.308   9.319  41.225   6.469   3.465  -1.074  H35  KE8  35  
KE8  H37  H4   H  0  1  N  N  N   9.418   8.365  40.695   7.289  -1.016   0.559  H37  KE8  36  
KE8  H39  H5   H  0  1  N  N  N  11.097   4.434  44.969   5.256  -3.212   0.872  H39  KE8  37  
KE8  H40  H6   H  0  1  N  N  N   8.737   5.065  45.251   2.788  -3.207   0.623  H40  KE8  38  
KE8  H41  H7   H  0  1  N  N  N   6.614   5.952  45.470   1.025   1.006  -0.535  H41  KE8  39  
KE8  H44  H8   H  0  1  N  N  N   2.825   9.348  47.041  -5.130  -0.095   1.121  H44  KE8  40  
KE8  H45  H9   H  0  1  N  N  N   2.577  10.913  46.194  -4.570   1.562   0.791  H45  KE8  41  
KE8  H47  H10  H  0  1  N  N  N  -0.354  10.192  45.365  -6.462   2.680   1.594  H47  KE8  42  
KE8  H46  H11  H  0  1  N  N  N   0.332  11.762  45.905  -7.107   1.128   2.183  H46  KE8  43  
KE8  H48  H12  H  0  1  N  N  N  -2.044  11.711  46.384  -8.942   2.747   1.922  H48  KE8  44  
KE8  H49  H13  H  0  1  N  N  N  -1.872  10.148  47.253  -8.478   3.029   0.226  H49  KE8  45  
KE8  H50  H14  H  0  1  N  N  N  -0.028  11.598  49.970  -8.768   1.173  -1.370  H50  KE8  46  
KE8  H51  H15  H  0  1  N  N  N  -0.652  10.072  49.256  -9.428  -0.361  -0.751  H51  KE8  47  
KE8  H53  H16  H  0  1  N  N  N   1.785  10.287  48.977  -7.397  -0.724   0.591  H53  KE8  48  
KE8  H52  H17  H  0  1  N  N  N   1.543  11.827  48.084  -6.955  -0.473  -1.115  H52  KE8  49  
KE8  H36  H18  H  0  1  N  N  N   9.774  10.523  39.197   9.841  -0.250   0.647  H36  KE8  50  
KE8  H38  H19  H  0  1  N  N  N  12.871   7.772  42.427   5.077   1.928  -0.334  H38  KE8  51  
KE8  H42  H20  H  0  1  N  N  N   1.680   9.872  44.285  -5.094  -0.591  -1.309  H42  KE8  52  
KE8  H43  H21  H  0  1  N  N  N   1.389   8.326  45.152  -4.534   1.066  -1.638  H43  KE8  53  
KE8  H56  H23  H  0  1  N  N  N   2.783   9.734  42.059  -3.054  -1.232   1.785  H56  KE8  54  
KE8  H54  H24  H  0  1  N  N  N   4.475   9.533  41.489  -4.416  -1.967   0.906  H54  KE8  55  
KE8  H55  H25  H  0  1  N  N  N   3.540   8.105  42.048  -2.971  -2.938   1.281  H55  KE8  56  
KE8  H58  H26  H  0  1  N  N  N   4.752  11.015  44.970  -2.726  -3.505  -1.163  H58  KE8  57  
KE8  H59  H27  H  0  1  N  N  N   5.107  11.337  43.239  -4.171  -2.533  -1.529  H59  KE8  58  
KE8  H57  H28  H  0  1  N  N  N   3.413  11.393  43.834  -2.636  -2.197  -2.366  H57  KE8  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
KE8  C4   N3   DOUB  Y  N   1  
KE8  C4   C5   SING  Y  N   2  
KE8  N3   N2   SING  Y  N   3  
KE8  C5   C6   DOUB  Y  N   4  
KE8  N2   C6   SING  Y  N   5  
KE8  N2   C1   SING  N  N   6  
KE8  C6   N7   SING  N  N   7  
KE8  C29  C28  SING  N  N   8  
KE8  N7   C8   SING  N  N   9  
KE8  C8   N13  DOUB  Y  N  10  
KE8  C8   N9   SING  Y  N  11  
KE8  S32  C31  SING  Y  N  12  
KE8  S32  C14  SING  Y  N  13  
KE8  N13  C12  SING  Y  N  14  
KE8  C28  C31  SING  N  N  15  
KE8  C28  C30  SING  N  N  16  
KE8  C28  N19  SING  N  N  17  
KE8  N9   C10  DOUB  Y  N  18  
KE8  C31  C16  DOUB  Y  N  19  
KE8  C12  C14  SING  N  N  20  
KE8  C12  C11  DOUB  Y  N  21  
KE8  C14  C15  DOUB  Y  N  22  
KE8  C10  C11  SING  Y  N  23  
KE8  N19  C20  SING  N  N  24  
KE8  N19  C17  SING  N  N  25  
KE8  C16  C15  SING  Y  N  26  
KE8  C16  C17  SING  N  N  27  
KE8  C20  C21  SING  N  N  28  
KE8  C17  O18  DOUB  N  N  29  
KE8  C23  C24  SING  N  N  30  
KE8  C23  N22  SING  N  N  31  
KE8  C21  N22  SING  N  N  32  
KE8  C24  O25  SING  N  N  33  
KE8  N22  C27  SING  N  N  34  
KE8  O25  C26  SING  N  N  35  
KE8  C27  C26  SING  N  N  36  
KE8  C1   H33  SING  N  N  37  
KE8  C1   H34  SING  N  N  38  
KE8  C1   H35  SING  N  N  39  
KE8  C5   H37  SING  N  N  40  
KE8  C10  H39  SING  N  N  41  
KE8  C11  H40  SING  N  N  42  
KE8  C15  H41  SING  N  N  43  
KE8  C21  H44  SING  N  N  44  
KE8  C21  H45  SING  N  N  45  
KE8  C23  H47  SING  N  N  46  
KE8  C23  H46  SING  N  N  47  
KE8  C24  H48  SING  N  N  48  
KE8  C24  H49  SING  N  N  49  
KE8  C26  H50  SING  N  N  50  
KE8  C26  H51  SING  N  N  51  
KE8  C27  H53  SING  N  N  52  
KE8  C27  H52  SING  N  N  53  
KE8  C4   H36  SING  N  N  54  
KE8  N7   H38  SING  N  N  55  
KE8  C20  H42  SING  N  N  56  
KE8  C20  H43  SING  N  N  57  
KE8  C29  H56  SING  N  N  58  
KE8  C29  H54  SING  N  N  59  
KE8  C29  H55  SING  N  N  60  
KE8  C30  H58  SING  N  N  61  
KE8  C30  H59  SING  N  N  62  
KE8  C30  H57  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
KE8  InChI             InChI                 1.03   "InChI=1S/C22H27N7O2S/c1-22(2)19-15(20(30)29(22)9-8-28-10-12-31-13-11-28)14-17(32-19)16-4-6-23-21(25-16)26-18-5-7-24-27(18)3/h4-7,14H,8-13H2,1-3H3,(H,23,25,26)"  
KE8  InChIKey          InChI                 1.03   JNPRPMBJODOFEC-UHFFFAOYSA-N  
KE8  SMILES_CANONICAL  CACTVS                3.385  "Cn1nccc1Nc2nccc(n2)c3sc4c(c3)C(=O)N(CCN5CCOCC5)C4(C)C"  
KE8  SMILES            CACTVS                3.385  "Cn1nccc1Nc2nccc(n2)c3sc4c(c3)C(=O)N(CCN5CCOCC5)C4(C)C"  
KE8  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC1(c2c(cc(s2)c3ccnc(n3)Nc4ccnn4C)C(=O)N1CCN5CCOCC5)C"  
KE8  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1(c2c(cc(s2)c3ccnc(n3)Nc4ccnn4C)C(=O)N1CCN5CCOCC5)C"  
#
_pdbx_chem_comp_identifier.comp_id          KE8
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
KE8  "Create component"  2019-05-15  PDBE  
KE8  "Initial release"   2019-12-04  RCSB  
##
