data_S9H
#

_chem_comp.id                                   S9H
_chem_comp.name                                 "7-[2-[(4-methoxyphenyl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H20 N4 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-11-12
_chem_comp.pdbx_modified_date                   2021-01-08
_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                       360.409
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    S9H
_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       7AYH
_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
S9H  C7   C1   C  0  1  Y  N  N   -4.062  -32.650   6.980  -1.719  -0.260  -0.074  C7   S9H   1  
S9H  C9   C2   C  0  1  Y  N  N   -5.449  -30.547   7.883  -0.116  -2.402  -0.279  C9   S9H   2  
S9H  N1   N1   N  0  1  Y  N  N   -4.097  -32.478   8.311  -2.254  -1.464  -0.221  N1   S9H   3  
S9H  C2   C3   C  0  1  Y  N  N   -3.072  -33.877   2.846  -5.841  -0.624   0.782  C2   S9H   4  
S9H  N2   N2   N  0  1  N  N  N   -8.842  -28.348   2.723   6.021  -0.467   0.098  N2   S9H   5  
S9H  C10  C4   C  0  1  Y  N  N   -5.413  -30.851   6.526   0.420  -1.120  -0.123  C10  S9H   6  
S9H  C4   C5   C  0  1  Y  N  N   -2.932  -34.123   5.237  -3.942   0.665   0.087  C4   S9H   7  
S9H  N3   N3   N  0  1  Y  N  N   -4.697  -31.896   6.059  -0.408  -0.083  -0.025  N3   S9H   8  
S9H  C6   C6   C  0  1  Y  N  N   -1.821  -35.697   3.789  -6.156   1.426  -0.431  C6   S9H   9  
S9H  O1   O1   O  0  1  N  N  N  -10.364  -28.471   1.068   8.084   0.088   0.001  O1   S9H  10  
S9H  C19  C7   C  0  1  N  N  N   -9.474  -29.009   1.725   6.936   0.460   0.116  C19  S9H  11  
S9H  C14  C8   C  0  1  Y  N  N   -7.904  -28.885   3.635   4.649  -0.510   0.046  C14  S9H  12  
S9H  C13  C9   C  0  1  Y  N  N   -8.047  -28.598   4.994   4.106  -1.800  -0.109  C13  S9H  13  
S9H  C12  C10  C  0  1  Y  N  N   -7.220  -29.209   5.920   2.753  -2.009  -0.167  C12  S9H  14  
S9H  C18  C11  C  0  1  N  N  N   -9.050  -30.429   1.459   6.726   1.924   0.261  C18  S9H  15  
S9H  C17  C12  C  0  1  N  N  N   -7.646  -30.554   0.862   5.465   2.384  -0.431  C17  S9H  16  
S9H  C16  C13  C  0  1  N  N  N   -6.560  -29.902   1.735   4.213   1.993   0.291  C16  S9H  17  
S9H  C15  C14  C  0  1  Y  N  N   -6.890  -29.750   3.204   3.792   0.567   0.142  C15  S9H  18  
S9H  C20  C15  C  0  1  Y  N  N   -6.088  -30.372   4.159   2.417   0.354   0.088  C20  S9H  19  
S9H  C11  C16  C  0  1  Y  N  N   -6.241  -30.121   5.526   1.887  -0.919  -0.067  C11  S9H  20  
S9H  C8   C17  C  0  1  Y  N  N   -4.781  -31.405   8.730  -1.491  -2.541  -0.325  C8   S9H  21  
S9H  N    N4   N  0  1  N  N  N   -3.264  -33.676   6.544  -2.554   0.841   0.025  N    S9H  22  
S9H  C3   C18  C  0  1  Y  N  N   -3.399  -33.444   4.120  -4.472  -0.451   0.721  C3   S9H  23  
S9H  C5   C19  C  0  1  Y  N  N   -2.131  -35.248   5.062  -4.787   1.606  -0.484  C5   S9H  24  
S9H  C1   C20  C  0  1  Y  N  N   -2.290  -35.007   2.680  -6.686   0.314   0.206  C1   S9H  25  
S9H  O    O2   O  0  1  N  N  N   -1.910  -35.527   1.466  -8.033   0.143   0.267  O    S9H  26  
S9H  C    C21  C  0  1  N  N  N   -2.316  -34.849   0.272  -8.843   1.148  -0.347  C    S9H  27  
S9H  H1   H1   H  0  1  N  N  N   -5.975  -29.680   8.255   0.530  -3.265  -0.362  H1   S9H  28  
S9H  H2   H2   H  0  1  N  N  N   -3.427  -33.334   1.983  -6.254  -1.492   1.274  H2   S9H  29  
S9H  H3   H3   H  0  1  N  N  N   -9.061  -27.378   2.826   6.409  -1.356   0.125  H3   S9H  30  
S9H  H4   H4   H  0  1  N  N  N   -1.216  -36.582   3.660  -6.814   2.158  -0.876  H4   S9H  31  
S9H  H5   H5   H  0  1  N  N  N   -8.803  -27.900   5.322   4.773  -2.646  -0.184  H5   S9H  32  
S9H  H6   H6   H  0  1  N  N  N   -7.335  -28.975   6.968   2.361  -3.007  -0.290  H6   S9H  33  
S9H  H7   H7   H  0  1  N  N  N   -9.767  -30.879   0.756   6.659   2.170   1.320  H7   S9H  34  
S9H  H8   H8   H  0  1  N  N  N   -9.073  -30.981   2.410   7.578   2.449  -0.172  H8   S9H  35  
S9H  H9   H9   H  0  1  N  N  N   -7.408  -31.622   0.746   5.491   3.470  -0.520  H9   S9H  36  
S9H  H10  H10  H  0  1  N  N  N   -7.640  -30.068  -0.125   5.439   1.954  -1.432  H10  S9H  37  
S9H  H11  H11  H  0  1  N  N  N   -5.651  -30.517   1.656   4.355   2.194   1.353  H11  S9H  38  
S9H  H12  H12  H  0  1  N  N  N   -6.360  -28.899   1.330   3.402   2.628  -0.065  H12  S9H  39  
S9H  H13  H13  H  0  1  N  N  N   -5.328  -31.067   3.834   1.748   1.199   0.159  H13  S9H  40  
S9H  H14  H14  H  0  1  N  N  N   -4.811  -31.201   9.790  -1.938  -3.517  -0.446  H14  S9H  41  
S9H  H15  H15  H  0  1  N  N  N   -2.839  -34.205   7.278  -2.177   1.734   0.052  H15  S9H  42  
S9H  H16  H16  H  0  1  N  N  N   -4.022  -32.571   4.246  -3.815  -1.183   1.166  H16  S9H  43  
S9H  H17  H17  H  0  1  N  N  N   -1.749  -35.774   5.924  -4.376   2.478  -0.970  H17  S9H  44  
S9H  H18  H18  H  0  1  N  N  N   -1.933  -35.390  -0.606  -9.895   0.891  -0.227  H18  S9H  45  
S9H  H19  H19  H  0  1  N  N  N   -3.414  -34.810   0.228  -8.648   2.111   0.126  H19  S9H  46  
S9H  H20  H20  H  0  1  N  N  N   -1.913  -33.826   0.276  -8.603   1.210  -1.409  H20  S9H  47  
#   #
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
S9H  C    O    SING  N  N   1  
S9H  C17  C18  SING  N  N   2  
S9H  C17  C16  SING  N  N   3  
S9H  O1   C19  DOUB  N  N   4  
S9H  C18  C19  SING  N  N   5  
S9H  O    C1   SING  N  N   6  
S9H  C19  N2   SING  N  N   7  
S9H  C16  C15  SING  N  N   8  
S9H  C1   C2   DOUB  Y  N   9  
S9H  C1   C6   SING  Y  N  10  
S9H  N2   C14  SING  N  N  11  
S9H  C2   C3   SING  Y  N  12  
S9H  C15  C14  DOUB  Y  N  13  
S9H  C15  C20  SING  Y  N  14  
S9H  C14  C13  SING  Y  N  15  
S9H  C6   C5   DOUB  Y  N  16  
S9H  C3   C4   DOUB  Y  N  17  
S9H  C20  C11  DOUB  Y  N  18  
S9H  C13  C12  DOUB  Y  N  19  
S9H  C5   C4   SING  Y  N  20  
S9H  C4   N    SING  N  N  21  
S9H  C11  C12  SING  Y  N  22  
S9H  C11  C10  SING  N  N  23  
S9H  N3   C10  DOUB  Y  N  24  
S9H  N3   C7   SING  Y  N  25  
S9H  C10  C9   SING  Y  N  26  
S9H  N    C7   SING  N  N  27  
S9H  C7   N1   DOUB  Y  N  28  
S9H  C9   C8   DOUB  Y  N  29  
S9H  N1   C8   SING  Y  N  30  
S9H  C9   H1   SING  N  N  31  
S9H  C2   H2   SING  N  N  32  
S9H  N2   H3   SING  N  N  33  
S9H  C6   H4   SING  N  N  34  
S9H  C13  H5   SING  N  N  35  
S9H  C12  H6   SING  N  N  36  
S9H  C18  H7   SING  N  N  37  
S9H  C18  H8   SING  N  N  38  
S9H  C17  H9   SING  N  N  39  
S9H  C17  H10  SING  N  N  40  
S9H  C16  H11  SING  N  N  41  
S9H  C16  H12  SING  N  N  42  
S9H  C20  H13  SING  N  N  43  
S9H  C8   H14  SING  N  N  44  
S9H  N    H15  SING  N  N  45  
S9H  C3   H16  SING  N  N  46  
S9H  C5   H17  SING  N  N  47  
S9H  C    H18  SING  N  N  48  
S9H  C    H19  SING  N  N  49  
S9H  C    H20  SING  N  N  50  
#   #
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
S9H  InChI             InChI                 1.03   "InChI=1S/C21H20N4O2/c1-27-17-8-6-16(7-9-17)23-21-22-12-11-19(25-21)15-5-10-18-14(13-15)3-2-4-20(26)24-18/h5-13H,2-4H2,1H3,(H,24,26)(H,22,23,25)"  
S9H  InChIKey          InChI                 1.03   RJPKXYNMTYJNMH-UHFFFAOYSA-N  
S9H  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc(Nc2nccc(n2)c3ccc4NC(=O)CCCc4c3)cc1"  
S9H  SMILES            CACTVS                3.385  "COc1ccc(Nc2nccc(n2)c3ccc4NC(=O)CCCc4c3)cc1"  
S9H  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COc1ccc(cc1)Nc2nccc(n2)c3ccc4c(c3)CCCC(=O)N4"  
S9H  SMILES            "OpenEye OEToolkits"  2.0.7  "COc1ccc(cc1)Nc2nccc(n2)c3ccc4c(c3)CCCC(=O)N4"  
#
_pdbx_chem_comp_identifier.comp_id          S9H
_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       "7-[2-[(4-methoxyphenyl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-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
S9H  "Create component"  2020-11-12  PDBE  
S9H  "Initial release"   2021-01-13  RCSB  
##
