data_QDE
#

_chem_comp.id                                   QDE
_chem_comp.name                                 "~{N}-[5-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-pyridin-3-yl]methanesulfonamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H24 N4 O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-06-08
_chem_comp.pdbx_modified_date                   2020-06-26
_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                       392.473
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QDE
_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       6ZAC
_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
QDE  N1   N1   N  0  1  N  N  N  -10.594  -30.780  21.335   3.399   0.800   0.733  N1   QDE   1  
QDE  N3   N2   N  0  1  N  N  N   -5.838  -34.549  23.261  -4.400   2.385   0.642  N3   QDE   2  
QDE  C4   C1   C  0  1  Y  N  N   -9.467  -30.176  23.432   1.377  -0.374   0.105  C4   QDE   3  
QDE  C5   C2   C  0  1  Y  N  N  -10.622  -30.299  22.669   2.252   0.692  -0.062  C5   QDE   4  
QDE  C6   C3   C  0  1  N  N  N   -8.051  -31.647  21.041   4.845  -1.267  -0.347  C6   QDE   5  
QDE  C7   C4   C  0  1  N  N  N   -8.102  -28.274  26.068  -0.279  -2.873  -0.940  C7   QDE   6  
QDE  C8   C5   C  0  1  N  N  N   -6.991  -28.328  27.071  -1.462  -3.499  -1.693  C8   QDE   7  
QDE  C10  C6   C  0  1  Y  N  N   -4.929  -30.975  25.794  -4.212  -2.056   0.211  C10  QDE   8  
QDE  C13  C7   C  0  1  N  N  N   -6.604  -34.127  24.443  -3.929   1.425   1.649  C13  QDE   9  
QDE  C15  C8   C  0  1  N  N  N   -6.371  -35.805  22.727  -4.978   3.576   1.278  C15  QDE  10  
QDE  C17  C9   C  0  1  Y  N  N   -7.298  -30.532  25.462  -1.962  -1.281  -0.105  C17  QDE  11  
QDE  O2   O1   O  0  1  N  N  N  -10.060  -33.166  21.628   5.283  -0.076   2.000  O2   QDE  12  
QDE  S    S1   S  0  1  N  N  N   -9.734  -32.049  20.796   4.214  -0.564   1.201  S    QDE  13  
QDE  O1   O2   O  0  1  N  N  N   -9.981  -32.138  19.391   3.208  -1.400   1.755  O1   QDE  14  
QDE  C1   C10  C  0  1  Y  N  N  -11.848  -29.937  23.258   1.972   1.653  -1.034  C1   QDE  15  
QDE  O    O3   O  0  1  N  N  N  -12.928  -30.101  22.462   2.820   2.700  -1.208  O    QDE  16  
QDE  C    C11  C  0  1  N  N  N  -14.192  -29.655  22.958   2.478   3.650  -2.218  C    QDE  17  
QDE  C3   C12  C  0  1  Y  N  N   -9.564  -29.726  24.748   0.249  -0.438  -0.709  C3   QDE  18  
QDE  C2   C13  C  0  1  Y  N  N  -10.826  -29.380  25.228   0.036   0.559  -1.650  C2   QDE  19  
QDE  N    N3   N  0  1  Y  N  N  -11.954  -29.476  24.500   0.891   1.555  -1.787  N    QDE  20  
QDE  N2   N4   N  0  1  N  N  N   -8.388  -29.637  25.581  -0.658  -1.496  -0.581  N2   QDE  21  
QDE  C9   C14  C  0  1  Y  N  N   -6.027  -30.122  25.901  -2.925  -2.275  -0.257  C9   QDE  22  
QDE  O3   O4   O  0  1  N  N  N   -5.813  -28.904  26.493  -2.617  -3.457  -0.852  O3   QDE  23  
QDE  C16  C15  C  0  1  Y  N  N   -7.450  -31.822  24.959  -2.287  -0.083   0.513  C16  QDE  24  
QDE  C12  C16  C  0  1  Y  N  N   -6.365  -32.691  24.855  -3.573   0.125   0.977  C12  QDE  25  
QDE  C11  C17  C  0  1  Y  N  N   -5.103  -32.244  25.259  -4.532  -0.860   0.825  C11  QDE  26  
QDE  C14  C18  C  0  1  N  N  N   -5.836  -33.537  22.211  -3.318   2.753  -0.281  C14  QDE  27  
QDE  H1   H1   H  0  1  N  N  N  -10.290  -30.004  20.783   3.719   1.674   1.007  H1   QDE  28  
QDE  H3   H3   H  0  1  N  N  N   -8.505  -30.426  23.010   1.569  -1.136   0.846  H3   QDE  29  
QDE  H4   H4   H  0  1  N  N  N   -7.844  -31.575  22.119   5.503  -0.546  -0.832  H4   QDE  30  
QDE  H5   H5   H  0  1  N  N  N   -7.419  -32.431  20.598   5.402  -2.179  -0.131  H5   QDE  31  
QDE  H6   H6   H  0  1  N  N  N   -7.831  -30.683  20.560   4.010  -1.499  -1.008  H6   QDE  32  
QDE  H7   H7   H  0  1  N  N  N   -7.803  -27.637  25.222  -0.071  -3.447  -0.037  H7   QDE  33  
QDE  H8   H8   H  0  1  N  N  N   -9.003  -27.856  26.541   0.602  -2.860  -1.581  H8   QDE  34  
QDE  H9   H9   H  0  1  N  N  N   -6.763  -27.308  27.413  -1.654  -2.934  -2.605  H9   QDE  35  
QDE  H10  H10  H  0  1  N  N  N   -7.308  -28.940  27.928  -1.228  -4.533  -1.946  H10  QDE  36  
QDE  H11  H11  H  0  1  N  N  N   -3.953  -30.651  26.124  -4.966  -2.821   0.094  H11  QDE  37  
QDE  H12  H12  H  0  1  N  N  N   -7.675  -34.249  24.222  -3.049   1.828   2.151  H12  QDE  38  
QDE  H13  H13  H  0  1  N  N  N   -6.327  -34.778  25.285  -4.717   1.252   2.382  H13  QDE  39  
QDE  H14  H14  H  0  1  N  N  N   -6.373  -36.569  23.518  -4.221   4.061   1.896  H14  QDE  40  
QDE  H15  H15  H  0  1  N  N  N   -7.399  -35.645  22.370  -5.319   4.269   0.510  H15  QDE  41  
QDE  H16  H16  H  0  1  N  N  N   -5.741  -36.144  21.891  -5.822   3.281   1.902  H16  QDE  42  
QDE  H17  H17  H  0  1  N  N  N  -14.971  -29.852  22.207   2.428   3.150  -3.186  H17  QDE  43  
QDE  H18  H18  H  0  1  N  N  N  -14.432  -30.194  23.886   1.509   4.093  -1.988  H18  QDE  44  
QDE  H19  H19  H  0  1  N  N  N  -14.145  -28.575  23.163   3.236   4.433  -2.253  H19  QDE  45  
QDE  H20  H20  H  0  1  N  N  N  -10.903  -29.014  26.241  -0.836   0.515  -2.285  H20  QDE  46  
QDE  H21  H21  H  0  1  N  N  N   -8.428  -32.155  24.643  -1.538   0.685   0.632  H21  QDE  47  
QDE  H22  H22  H  0  1  N  N  N   -4.249  -32.897  25.153  -5.535  -0.693   1.187  H22  QDE  48  
QDE  H23  H23  H  0  1  N  N  N   -5.436  -32.594  22.611  -2.956   1.861  -0.791  H23  QDE  49  
QDE  H24  H24  H  0  1  N  N  N   -5.207  -33.877  21.375  -3.694   3.464  -1.017  H24  QDE  50  
QDE  H25  H25  H  0  1  N  N  N   -6.864  -33.377  21.854  -2.502   3.208   0.280  H25  QDE  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
QDE  O1   S    DOUB  N  N   1  
QDE  S    C6   SING  N  N   2  
QDE  S    N1   SING  N  N   3  
QDE  S    O2   DOUB  N  N   4  
QDE  N1   C5   SING  N  N   5  
QDE  C14  N3   SING  N  N   6  
QDE  O    C    SING  N  N   7  
QDE  O    C1   SING  N  N   8  
QDE  C5   C1   DOUB  Y  N   9  
QDE  C5   C4   SING  Y  N  10  
QDE  C15  N3   SING  N  N  11  
QDE  C1   N    SING  Y  N  12  
QDE  N3   C13  SING  N  N  13  
QDE  C4   C3   DOUB  Y  N  14  
QDE  C13  C12  SING  N  N  15  
QDE  N    C2   DOUB  Y  N  16  
QDE  C3   C2   SING  Y  N  17  
QDE  C3   N2   SING  N  N  18  
QDE  C12  C16  DOUB  Y  N  19  
QDE  C12  C11  SING  Y  N  20  
QDE  C16  C17  SING  Y  N  21  
QDE  C11  C10  DOUB  Y  N  22  
QDE  C17  N2   SING  N  N  23  
QDE  C17  C9   DOUB  Y  N  24  
QDE  N2   C7   SING  N  N  25  
QDE  C10  C9   SING  Y  N  26  
QDE  C9   O3   SING  N  N  27  
QDE  C7   C8   SING  N  N  28  
QDE  O3   C8   SING  N  N  29  
QDE  N1   H1   SING  N  N  30  
QDE  C4   H3   SING  N  N  31  
QDE  C6   H4   SING  N  N  32  
QDE  C6   H5   SING  N  N  33  
QDE  C6   H6   SING  N  N  34  
QDE  C7   H7   SING  N  N  35  
QDE  C7   H8   SING  N  N  36  
QDE  C8   H9   SING  N  N  37  
QDE  C8   H10  SING  N  N  38  
QDE  C10  H11  SING  N  N  39  
QDE  C13  H12  SING  N  N  40  
QDE  C13  H13  SING  N  N  41  
QDE  C15  H14  SING  N  N  42  
QDE  C15  H15  SING  N  N  43  
QDE  C15  H16  SING  N  N  44  
QDE  C    H17  SING  N  N  45  
QDE  C    H18  SING  N  N  46  
QDE  C    H19  SING  N  N  47  
QDE  C2   H20  SING  N  N  48  
QDE  C16  H21  SING  N  N  49  
QDE  C11  H22  SING  N  N  50  
QDE  C14  H23  SING  N  N  51  
QDE  C14  H24  SING  N  N  52  
QDE  C14  H25  SING  N  N  53  
#   #
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
QDE  InChI             InChI                 1.03   "InChI=1S/C18H24N4O4S/c1-21(2)12-13-5-6-17-16(9-13)22(7-8-26-17)14-10-15(20-27(4,23)24)18(25-3)19-11-14/h5-6,9-11,20H,7-8,12H2,1-4H3"  
QDE  InChIKey          InChI                 1.03   SAHCNYAOSGATSF-UHFFFAOYSA-N  
QDE  SMILES_CANONICAL  CACTVS                3.385  "COc1ncc(cc1N[S](C)(=O)=O)N2CCOc3ccc(CN(C)C)cc23"  
QDE  SMILES            CACTVS                3.385  "COc1ncc(cc1N[S](C)(=O)=O)N2CCOc3ccc(CN(C)C)cc23"  
QDE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN(C)Cc1ccc2c(c1)N(CCO2)c3cc(c(nc3)OC)NS(=O)(=O)C"  
QDE  SMILES            "OpenEye OEToolkits"  2.0.7  "CN(C)Cc1ccc2c(c1)N(CCO2)c3cc(c(nc3)OC)NS(=O)(=O)C"  
#
_pdbx_chem_comp_identifier.comp_id          QDE
_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       "~{N}-[5-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-pyridin-3-yl]methanesulfonamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QDE  "Create component"  2020-06-08  PDBE  
QDE  "Initial release"   2020-07-01  RCSB  
##
