data_E6E
#

_chem_comp.id                                   E6E
_chem_comp.name                                 "4-{4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl}-2-(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C34 H35 N5 O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-02-20
_chem_comp.pdbx_modified_date                   2019-03-15
_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                       609.738
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    E6E
_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       6FT0
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
E6E  C1   C1   C  0  1  N  N  N  -24.143  122.277  352.848  -0.693   4.764   2.971  C1   E6E   1  
E6E  O1   O1   O  0  1  N  N  N  -23.657  121.009  353.260  -1.451   3.963   2.062  O1   E6E   2  
E6E  C2   C2   C  0  1  Y  N  N  -22.414  120.971  353.772  -2.449   4.581   1.379  C2   E6E   3  
E6E  C3   C3   C  0  1  Y  N  N  -21.561  122.055  353.757  -2.692   5.933   1.575  C3   E6E   4  
E6E  C4   C4   C  0  1  Y  N  N  -20.299  121.932  354.293  -3.708   6.559   0.879  C4   E6E   5  
E6E  C5   C5   C  0  1  Y  N  N  -19.893  120.748  354.854  -4.483   5.840  -0.012  C5   E6E   6  
E6E  C6   C6   C  0  1  Y  N  N  -20.754  119.671  354.875  -4.243   4.493  -0.209  C6   E6E   7  
E6E  C7   C7   C  0  1  Y  N  N  -22.032  119.765  354.334  -3.225   3.863   0.479  C7   E6E   8  
E6E  C8   C8   C  0  1  N  N  N  -22.977  118.602  354.355  -2.960   2.396   0.259  C8   E6E   9  
E6E  O2   O2   O  0  1  N  N  N  -22.267  117.523  354.946  -3.882   1.885  -0.705  O2   E6E  10  
E6E  C9   C9   C  0  1  Y  N  N  -21.846  116.532  354.108  -3.779   0.566  -1.020  C9   E6E  11  
E6E  C10  C10  C  0  1  Y  N  N  -21.572  116.769  352.780  -2.816  -0.216  -0.412  C10  E6E  12  
E6E  C11  C11  C  0  1  Y  N  N  -21.156  115.745  351.941  -2.716  -1.572  -0.734  C11  E6E  13  
E6E  C12  C12  C  0  1  N  N  N  -20.923  116.197  350.542  -1.691  -2.412  -0.087  C12  E6E  14  
E6E  N1   N1   N  0  1  N  N  N  -20.961  117.459  350.308  -0.509  -1.929   0.143  N1   E6E  15  
E6E  N2   N2   N  0  1  N  N  N  -20.736  117.849  349.044   0.483  -2.714   0.745  N2   E6E  16  
E6E  C13  C13  C  0  1  N  N  N  -21.404  119.099  348.618   1.896  -2.378   0.550  C13  E6E  17  
E6E  C14  C14  C  0  1  N  N  N  -22.866  119.137  348.998   2.234  -2.433  -0.942  C14  E6E  18  
E6E  C15  C15  C  0  1  N  N  N  -23.485  120.409  348.527   3.695  -2.023  -1.144  C15  E6E  19  
E6E  N3   N3   N  0  1  N  N  N  -22.747  121.585  348.996   3.899  -0.663  -0.627  N3   E6E  20  
E6E  C16  C16  C  0  1  Y  N  N  -23.337  122.668  349.573   5.177  -0.211  -0.911  C16  E6E  21  
E6E  N4   N4   N  0  1  Y  N  N  -22.644  123.811  349.633   6.034  -0.980  -1.571  N4   E6E  22  
E6E  C17  C17  C  0  1  Y  N  N  -23.234  124.881  350.180   7.254  -0.552  -1.844  C17  E6E  23  
E6E  N5   N5   N  0  1  Y  N  N  -24.466  124.943  350.677   7.682   0.632  -1.487  N5   E6E  24  
E6E  C18  C18  C  0  1  Y  N  N  -25.183  123.797  350.612   6.884   1.490  -0.811  C18  E6E  25  
E6E  C19  C19  C  0  1  Y  N  N  -26.516  123.590  351.092   7.152   2.787  -0.345  C19  E6E  26  
E6E  C20  C20  C  0  1  Y  N  N  -26.958  122.350  350.828   6.159   3.387   0.292  C20  E6E  27  
E6E  S1   S1   S  0  1  Y  N  N  -25.762  121.342  350.122   4.748   2.344   0.368  S1   E6E  28  
E6E  C21  C21  C  0  1  Y  N  N  -24.652  122.657  350.067   5.586   1.072  -0.511  C21  E6E  29  
E6E  C22  C22  C  0  1  N  N  N  -21.328  121.563  348.666   3.626  -0.597   0.815  C22  E6E  30  
E6E  C23  C23  C  0  1  N  N  N  -20.687  120.314  349.159   2.163  -0.965   1.075  C23  E6E  31  
E6E  C24  C24  C  0  1  N  N  N  -19.956  117.125  348.177   0.143  -3.778   1.503  C24  E6E  32  
E6E  O3   O3   O  0  1  N  N  N  -19.723  117.530  347.060   0.997  -4.425   2.072  O3   E6E  33  
E6E  C25  C25  C  0  1  N  N  R  -19.479  115.791  348.644  -1.311  -4.151   1.631  C25  E6E  34  
E6E  C26  C26  C  0  1  N  N  N  -18.960  114.921  347.494  -1.457  -5.651   1.888  C26  E6E  35  
E6E  C27  C27  C  0  1  N  N  N  -19.939  113.882  347.076  -2.900  -6.047   1.749  C27  E6E  36  
E6E  C28  C28  C  0  1  N  N  N  -20.864  113.405  347.875  -3.797  -5.326   1.154  C28  E6E  37  
E6E  C29  C29  C  0  1  N  N  N  -20.968  113.825  349.296  -3.522  -3.991   0.522  C29  E6E  38  
E6E  C30  C30  C  0  1  N  N  R  -20.719  115.268  349.379  -2.019  -3.825   0.311  C30  E6E  39  
E6E  C31  C31  C  0  1  Y  N  N  -21.021  114.468  352.462  -3.589  -2.131  -1.670  C31  E6E  40  
E6E  C32  C32  C  0  1  Y  N  N  -21.302  114.216  353.793  -4.548  -1.343  -2.273  C32  E6E  41  
E6E  C33  C33  C  0  1  Y  N  N  -21.723  115.234  354.631  -4.647   0.002  -1.953  C33  E6E  42  
E6E  O4   O4   O  0  1  N  N  N  -22.023  115.106  355.953  -5.597   0.772  -2.547  O4   E6E  43  
E6E  C34  C34  C  0  1  N  N  N  -22.022  113.806  356.517  -6.453   0.131  -3.494  C34  E6E  44  
E6E  H1   H1   H  0  1  N  N  N  -25.163  122.168  352.451  -1.357   5.176   3.731  H1   E6E  45  
E6E  H2   H2   H  0  1  N  N  N  -24.155  122.962  353.709   0.069   4.149   3.449  H2   E6E  46  
E6E  H3   H3   H  0  1  N  N  N  -23.487  122.684  352.065  -0.215   5.578   2.426  H3   E6E  47  
E6E  H4   H4   H  0  1  N  N  N  -21.881  122.993  353.328  -2.088   6.495   2.272  H4   E6E  48  
E6E  H5   H5   H  0  1  N  N  N  -19.623  122.774  354.272  -3.897   7.612   1.031  H5   E6E  49  
E6E  H6   H6   H  0  1  N  N  N  -18.903  120.660  355.277  -5.276   6.332  -0.555  H6   E6E  50  
E6E  H7   H7   H  0  1  N  N  N  -20.431  118.741  355.318  -4.850   3.933  -0.906  H7   E6E  51  
E6E  H8   H8   H  0  1  N  N  N  -23.867  118.845  354.953  -1.941   2.261  -0.105  H8   E6E  52  
E6E  H9   H9   H  0  1  N  N  N  -23.283  118.341  353.331  -3.083   1.859   1.200  H9   E6E  53  
E6E  H10  H10  H  0  1  N  N  N  -21.683  117.768  352.385  -2.142   0.220   0.312  H10  E6E  54  
E6E  H11  H11  H  0  1  N  N  N  -21.350  119.149  347.520   2.517  -3.092   1.091  H11  E6E  55  
E6E  H12  H12  H  0  1  N  N  N  -22.959  119.070  350.092   2.087  -3.447  -1.312  H12  E6E  56  
E6E  H13  H13  H  0  1  N  N  N  -23.385  118.286  348.533   1.585  -1.748  -1.487  H13  E6E  57  
E6E  H14  H14  H  0  1  N  N  N  -24.517  120.463  348.905   4.344  -2.716  -0.609  H14  E6E  58  
E6E  H15  H15  H  0  1  N  N  N  -23.497  120.412  347.427   3.935  -2.046  -2.207  H15  E6E  59  
E6E  H16  H16  H  0  1  N  N  N  -22.649  125.788  350.222   7.925  -1.206  -2.382  H16  E6E  60  
E6E  H17  H17  H  0  1  N  N  N  -27.097  124.342  351.605   8.108   3.265  -0.497  H17  E6E  61  
E6E  H18  H18  H  0  1  N  N  N  -27.965  122.020  351.039   6.209   4.382   0.709  H18  E6E  62  
E6E  H19  H19  H  0  1  N  N  N  -21.211  121.621  347.574   4.275  -1.297   1.340  H19  E6E  63  
E6E  H20  H20  H  0  1  N  N  N  -20.836  122.429  349.133   3.815   0.414   1.174  H20  E6E  64  
E6E  H21  H21  H  0  1  N  N  N  -20.726  120.297  350.258   1.513  -0.257   0.561  H21  E6E  65  
E6E  H22  H22  H  0  1  N  N  N  -19.638  120.291  348.829   1.965  -0.931   2.147  H22  E6E  66  
E6E  H23  H23  H  0  1  N  N  N  -18.669  115.931  349.375  -1.767  -3.580   2.440  H23  E6E  67  
E6E  H24  H24  H  0  1  N  N  N  -18.035  114.423  347.819  -0.858  -6.204   1.165  H24  E6E  68  
E6E  H25  H25  H  0  1  N  N  N  -18.744  115.569  346.632  -1.113  -5.882   2.897  H25  E6E  69  
E6E  H26  H26  H  0  1  N  N  N  -19.886  113.502  346.066  -3.209  -6.991   2.172  H26  E6E  70  
E6E  H27  H27  H  0  1  N  N  N  -21.571  112.686  347.488  -4.806  -5.710   1.109  H27  E6E  71  
E6E  H28  H28  H  0  1  N  N  N  -21.976  113.601  349.675  -4.036  -3.931  -0.438  H28  E6E  72  
E6E  H29  H29  H  0  1  N  N  N  -20.221  113.285  349.897  -3.884  -3.198   1.177  H29  E6E  73  
E6E  H30  H30  H  0  1  N  N  N  -21.504  115.638  348.703  -1.684  -4.514  -0.464  H30  E6E  74  
E6E  H31  H31  H  0  1  N  N  N  -20.693  113.662  351.823  -3.514  -3.178  -1.921  H31  E6E  75  
E6E  H32  H32  H  0  1  N  N  N  -21.192  113.215  354.182  -5.223  -1.776  -2.997  H32  E6E  76  
E6E  H33  H33  H  0  1  N  N  N  -22.281  113.869  357.584  -6.996  -0.678  -3.004  H33  E6E  77  
E6E  H34  H34  H  0  1  N  N  N  -22.761  113.180  355.996  -7.163   0.856  -3.892  H34  E6E  78  
E6E  H35  H35  H  0  1  N  N  N  -21.022  113.360  356.408  -5.854  -0.276  -4.309  H35  E6E  79  
#   #
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
E6E  O3   C24  DOUB  N  N   1  
E6E  C27  C26  SING  N  N   2  
E6E  C27  C28  DOUB  N  N   3  
E6E  C26  C25  SING  N  N   4  
E6E  C28  C29  SING  N  N   5  
E6E  C24  C25  SING  N  N   6  
E6E  C24  N2   SING  N  N   7  
E6E  C15  N3   SING  N  N   8  
E6E  C15  C14  SING  N  N   9  
E6E  C13  C14  SING  N  N  10  
E6E  C13  N2   SING  N  N  11  
E6E  C13  C23  SING  N  N  12  
E6E  C25  C30  SING  N  N  13  
E6E  C22  N3   SING  N  N  14  
E6E  C22  C23  SING  N  N  15  
E6E  N3   C16  SING  N  N  16  
E6E  N2   N1   SING  N  N  17  
E6E  C29  C30  SING  N  N  18  
E6E  C30  C12  SING  N  N  19  
E6E  C16  N4   DOUB  Y  N  20  
E6E  C16  C21  SING  Y  N  21  
E6E  N4   C17  SING  Y  N  22  
E6E  C21  S1   SING  Y  N  23  
E6E  C21  C18  DOUB  Y  N  24  
E6E  S1   C20  SING  Y  N  25  
E6E  C17  N5   DOUB  Y  N  26  
E6E  N1   C12  DOUB  N  N  27  
E6E  C12  C11  SING  N  N  28  
E6E  C18  N5   SING  Y  N  29  
E6E  C18  C19  SING  Y  N  30  
E6E  C20  C19  DOUB  Y  N  31  
E6E  C11  C31  DOUB  Y  N  32  
E6E  C11  C10  SING  Y  N  33  
E6E  C31  C32  SING  Y  N  34  
E6E  C10  C9   DOUB  Y  N  35  
E6E  C1   O1   SING  N  N  36  
E6E  O1   C2   SING  N  N  37  
E6E  C3   C2   DOUB  Y  N  38  
E6E  C3   C4   SING  Y  N  39  
E6E  C2   C7   SING  Y  N  40  
E6E  C32  C33  DOUB  Y  N  41  
E6E  C9   C33  SING  Y  N  42  
E6E  C9   O2   SING  N  N  43  
E6E  C4   C5   DOUB  Y  N  44  
E6E  C7   C8   SING  N  N  45  
E6E  C7   C6   DOUB  Y  N  46  
E6E  C8   O2   SING  N  N  47  
E6E  C33  O4   SING  N  N  48  
E6E  C5   C6   SING  Y  N  49  
E6E  O4   C34  SING  N  N  50  
E6E  C1   H1   SING  N  N  51  
E6E  C1   H2   SING  N  N  52  
E6E  C1   H3   SING  N  N  53  
E6E  C3   H4   SING  N  N  54  
E6E  C4   H5   SING  N  N  55  
E6E  C5   H6   SING  N  N  56  
E6E  C6   H7   SING  N  N  57  
E6E  C8   H8   SING  N  N  58  
E6E  C8   H9   SING  N  N  59  
E6E  C10  H10  SING  N  N  60  
E6E  C13  H11  SING  N  N  61  
E6E  C14  H12  SING  N  N  62  
E6E  C14  H13  SING  N  N  63  
E6E  C15  H14  SING  N  N  64  
E6E  C15  H15  SING  N  N  65  
E6E  C17  H16  SING  N  N  66  
E6E  C19  H17  SING  N  N  67  
E6E  C20  H18  SING  N  N  68  
E6E  C22  H19  SING  N  N  69  
E6E  C22  H20  SING  N  N  70  
E6E  C23  H21  SING  N  N  71  
E6E  C23  H22  SING  N  N  72  
E6E  C25  H23  SING  N  N  73  
E6E  C26  H24  SING  N  N  74  
E6E  C26  H25  SING  N  N  75  
E6E  C27  H26  SING  N  N  76  
E6E  C28  H27  SING  N  N  77  
E6E  C29  H28  SING  N  N  78  
E6E  C29  H29  SING  N  N  79  
E6E  C30  H30  SING  N  N  80  
E6E  C31  H31  SING  N  N  81  
E6E  C32  H32  SING  N  N  82  
E6E  C34  H33  SING  N  N  83  
E6E  C34  H34  SING  N  N  84  
E6E  C34  H35  SING  N  N  85  
#   #
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
E6E  InChI             InChI                 1.03   "InChI=1S/C34H35N5O4S/c1-41-28-10-6-3-7-23(28)20-43-30-19-22(11-12-29(30)42-2)31-25-8-4-5-9-26(25)34(40)39(37-31)24-13-16-38(17-14-24)33-32-27(15-18-44-32)35-21-36-33/h3-7,10-12,15,18-19,21,24-26H,8-9,13-14,16-17,20H2,1-2H3/t25-,26-/m1/s1"  
E6E  InChIKey          InChI                 1.03   FPUMGIJNOYNQAE-CLJLJLNGSA-N  
E6E  SMILES_CANONICAL  CACTVS                3.385  "COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCN(CC4)c5ncnc6ccsc56)C(=O)[C@@H]7CC=CC[C@@H]37"  
E6E  SMILES            CACTVS                3.385  "COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCN(CC4)c5ncnc6ccsc56)C(=O)[CH]7CC=CC[CH]37"  
E6E  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "COc1ccccc1COc2cc(ccc2OC)C3=NN(C(=O)[C@H]4[C@H]3CC=CC4)C5CCN(CC5)c6c7c(ccs7)ncn6"  
E6E  SMILES            "OpenEye OEToolkits"  2.0.6  "COc1ccccc1COc2cc(ccc2OC)C3=NN(C(=O)C4C3CC=CC4)C5CCN(CC5)c6c7c(ccs7)ncn6"  
#
_pdbx_chem_comp_identifier.comp_id          E6E
_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       "(4~{a}~{R},8~{a}~{R})-4-[4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl]-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-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
E6E  "Create component"  2018-02-20  RCSB  
E6E  "Initial release"   2019-03-20  RCSB  
##
