data_E6N
#

_chem_comp.id                                   E6N
_chem_comp.name                                 "(4~{a}~{S},8~{a}~{S})-4-[4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl]-2-[1-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperidin-4-yl]-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C34 H37 N7 O6"
_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                       639.701
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    E6N
_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       6FTA
_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
E6N  C5   C1   C   0  1  Y  N  N  -20.243  121.975  355.516   1.251   6.905   0.158  C5   E6N   1  
E6N  C7   C2   C   0  1  Y  N  N  -21.652  119.999  355.631   1.181   4.555   0.608  C7   E6N   2  
E6N  C8   C3   C   0  1  N  N  N  -21.871  118.648  356.273   1.678   3.158   0.336  C8   E6N   3  
E6N  C10  C4   C   0  1  Y  N  N  -21.732  116.971  353.446   2.828   0.842  -0.443  C10  E6N   4  
E6N  C13  C5   C   0  1  N  N  N  -21.565  119.269  349.338  -0.155  -3.354   0.635  C13  E6N   5  
E6N  C15  C6   C   0  1  N  N  N  -23.690  120.609  349.369  -2.473  -2.636   1.225  C15  E6N   6  
E6N  C17  C7   C   0  1  Y  N  N  -22.749  124.158  350.545  -4.327  -2.732  -2.057  C17  E6N   7  
E6N  C20  C8   C   0  1  Y  N  N  -26.762  125.449  352.122  -7.372   0.492  -1.303  C20  E6N   8  
E6N  C24  C9   C   0  1  N  N  N  -20.090  117.296  348.765   2.125  -3.793   1.372  C24  E6N   9  
E6N  C26  C10  C   0  1  N  N  N  -19.078  114.939  348.264   4.494  -4.528   1.765  C26  E6N  10  
E6N  C28  C11  C   0  1  N  N  N  -20.821  113.312  348.797   6.348  -3.253   0.650  C28  E6N  11  
E6N  O1   O1   O   0  1  N  N  N  -23.667  119.932  354.385  -0.323   3.717   2.249  O1   E6N  12  
E6N  N2   N1   N   0  1  N  N  N  -20.841  118.006  349.687   1.264  -2.994   0.702  N2   E6N  13  
E6N  C3   C12  C   0  1  Y  N  N  -22.257  121.892  354.240  -0.265   6.053   1.804  C3   E6N  14  
E6N  O4   O2   O  -1  1  N  N  N  -28.121  122.925  350.432  -5.534   0.703   1.787  O4   E6N  15  
E6N  N6   N2   N   0  1  Y  N  N  -25.347  124.003  351.194  -5.645  -0.723  -0.733  N6   E6N  16  
E6N  C9   C13  C   0  1  Y  N  N  -22.070  116.774  354.771   3.240   2.014  -1.046  C9   E6N  17  
E6N  C11  C14  C   0  1  Y  N  N  -21.148  115.955  352.688   3.406  -0.374  -0.818  C11  E6N  18  
E6N  C12  C15  C   0  1  N  N  N  -20.834  116.324  351.270   2.969  -1.629  -0.178  C12  E6N  19  
E6N  C14  C16  C   0  1  N  N  N  -23.010  119.324  349.815  -0.994  -2.241   1.267  C14  E6N  20  
E6N  C16  C17  C   0  1  Y  N  N  -23.500  122.920  350.302  -3.922  -2.328  -0.771  C16  E6N  21  
E6N  C19  C18  C   0  1  Y  N  N  -24.698  125.196  351.460  -6.067  -1.098  -1.982  C19  E6N  22  
E6N  C23  C19  C   0  1  N  N  N  -20.837  120.505  349.832  -0.565  -3.537  -0.828  C23  E6N  23  
E6N  C27  C20  C   0  1  N  N  N  -19.709  113.598  348.138   5.921  -3.988   1.919  C27  E6N  24  
E6N  C29  C21  C   0  1  N  N  N  -21.312  114.119  349.965   5.379  -2.102   0.352  C29  E6N  25  
E6N  C30  C22  C   0  1  N  N  S  -20.377  115.267  350.301   3.977  -2.679   0.185  C30  E6N  26  
E6N  C31  C23  C   0  1  Y  N  N  -20.921  114.719  353.292   4.397  -0.398  -1.802  C31  E6N  27  
E6N  C32  C24  C   0  1  Y  N  N  -21.274  114.498  354.615   4.803   0.777  -2.400  C32  E6N  28  
E6N  C1   C25  C   0  1  N  N  N  -24.606  120.568  353.509  -1.344   4.009   3.206  C1   E6N  29  
E6N  C2   C26  C   0  1  Y  N  N  -22.539  120.624  354.741   0.198   4.768   1.562  C2   E6N  30  
E6N  C4   C27  C   0  1  Y  N  N  -21.112  122.557  354.628   0.266   7.120   1.105  C4   E6N  31  
E6N  C6   C28  C   0  1  Y  N  N  -20.518  120.716  356.018   1.706   5.624  -0.092  C6   E6N  32  
E6N  O2   O3   O   0  1  N  N  N  -22.682  117.785  355.473   2.683   3.200  -0.680  O2   E6N  33  
E6N  N1   N3   N   0  1  N  N  N  -20.972  117.570  350.962   1.712  -1.829   0.074  N1   E6N  34  
E6N  N3   N4   N   0  1  N  N  N  -22.929  121.825  349.734  -2.839  -2.954  -0.162  N3   E6N  35  
E6N  C18  C29  C   0  1  Y  N  N  -23.329  125.280  351.117  -5.384  -2.126  -2.660  C18  E6N  36  
E6N  N4   N5   N   0  1  Y  N  N  -25.547  126.104  352.028  -7.113  -0.349  -2.305  N4   E6N  37  
E6N  C21  C30  C   0  1  Y  N  N  -26.671  124.177  351.621  -6.471   0.276  -0.315  C21  E6N  38  
E6N  N5   N6   N   1  1  N  N  N  -27.676  123.195  351.535  -6.397   0.993   0.979  N5   E6N  39  
E6N  O3   O4   O   0  1  N  N  N  -28.046  122.662  352.568  -7.200   1.873   1.234  O3   E6N  40  
E6N  N7   N7   N   0  1  Y  N  N  -24.814  122.848  350.623  -4.555  -1.367  -0.140  N7   E6N  41  
E6N  C22  C31  C   0  1  N  N  N  -21.514  121.759  349.317  -2.040  -3.947  -0.893  C22  E6N  42  
E6N  O5   O5   O   0  1  N  N  N  -19.571  117.812  347.790   1.751  -4.840   1.859  O5   E6N  43  
E6N  C25  C32  C   0  1  N  N  S  -20.166  115.820  348.881   3.558  -3.355   1.493  C25  E6N  44  
E6N  C33  C33  C   0  1  Y  N  N  -21.859  115.512  355.374   4.226   1.983  -2.031  C33  E6N  45  
E6N  O6   O6   O   0  1  N  N  N  -22.249  115.419  356.683   4.630   3.138  -2.623  O6   E6N  46  
E6N  C34  C34  C   0  1  N  N  N  -21.950  114.235  357.433   5.644   3.033  -3.624  C34  E6N  47  
E6N  H1   H1   H   0  1  N  N  N  -19.349  122.497  355.821   1.661   7.740  -0.391  H1   E6N  48  
E6N  H2   H2   H   0  1  N  N  N  -22.365  118.795  357.245   2.101   2.739   1.248  H2   E6N  49  
E6N  H3   H3   H   0  1  N  N  N  -20.893  118.169  356.428   0.848   2.536   0.001  H3   E6N  50  
E6N  H4   H4   H   0  1  N  N  N  -21.923  117.930  352.988   2.064   0.865   0.321  H4   E6N  51  
E6N  H5   H5   H   0  1  N  N  N  -21.591  119.333  348.240  -0.319  -4.285   1.177  H5   E6N  52  
E6N  H6   H6   H   0  1  N  N  N  -24.682  120.662  349.841  -2.636  -3.510   1.856  H6   E6N  53  
E6N  H7   H7   H   0  1  N  N  N  -23.805  120.583  348.275  -3.083  -1.807   1.583  H7   E6N  54  
E6N  H8   H8   H   0  1  N  N  N  -21.706  124.196  350.268  -3.795  -3.522  -2.566  H8   E6N  55  
E6N  H9   H9   H   0  1  N  N  N  -27.661  125.882  352.535  -8.167   1.223  -1.283  H9   E6N  56  
E6N  H10  H10  H   0  1  N  N  N  -18.196  114.893  348.920   4.456  -5.229   0.931  H10  E6N  57  
E6N  H11  H11  H   0  1  N  N  N  -18.781  115.323  347.277   4.190  -5.034   2.682  H11  E6N  58  
E6N  H12  H12  H   0  1  N  N  N  -21.629  113.336  348.051   7.353  -2.853   0.785  H12  E6N  59  
E6N  H13  H13  H   0  1  N  N  N  -20.696  112.285  349.170   6.347  -3.951  -0.187  H13  E6N  60  
E6N  H14  H14  H   0  1  N  N  N  -22.938  122.358  353.544  -1.033   6.221   2.544  H14  E6N  61  
E6N  H15  H15  H   0  1  N  N  N  -23.558  118.466  349.399  -0.685  -2.096   2.302  H15  E6N  62  
E6N  H16  H16  H   0  1  N  N  N  -23.027  119.272  350.914  -0.849  -1.315   0.710  H16  E6N  63  
E6N  H17  H17  H   0  1  N  N  N  -19.798  120.481  349.473  -0.424  -2.599  -1.365  H17  E6N  64  
E6N  H18  H18  H   0  1  N  N  N  -20.845  120.515  350.932   0.049  -4.313  -1.284  H18  E6N  65  
E6N  H19  H19  H   0  1  N  N  N  -19.930  113.453  347.070   5.958  -3.301   2.764  H19  E6N  66  
E6N  H20  H20  H   0  1  N  N  N  -18.955  112.864  348.459   6.603  -4.819   2.102  H20  E6N  67  
E6N  H21  H21  H   0  1  N  N  N  -22.303  114.529  349.721   5.387  -1.394   1.180  H21  E6N  68  
E6N  H22  H22  H   0  1  N  N  N  -21.394  113.460  350.842   5.680  -1.599  -0.567  H22  E6N  69  
E6N  H23  H23  H   0  1  N  N  N  -19.423  114.850  350.656   3.998  -3.435  -0.600  H23  E6N  70  
E6N  H24  H24  H   0  1  N  N  N  -20.464  113.923  352.722   4.845  -1.336  -2.094  H24  E6N  71  
E6N  H25  H25  H   0  1  N  N  N  -21.094  113.531  355.062   5.570   0.757  -3.160  H25  E6N  72  
E6N  H26  H26  H   0  1  N  N  N  -25.450  119.889  353.320  -0.949   4.687   3.963  H26  E6N  73  
E6N  H27  H27  H   0  1  N  N  N  -24.977  121.492  353.977  -2.190   4.478   2.703  H27  E6N  74  
E6N  H28  H28  H   0  1  N  N  N  -24.112  120.812  352.557  -1.671   3.084   3.682  H28  E6N  75  
E6N  H29  H29  H   0  1  N  N  N  -20.899  123.539  354.231  -0.088   8.122   1.298  H29  E6N  76  
E6N  H30  H30  H   0  1  N  N  N  -19.836  120.275  356.730   2.472   5.459  -0.835  H30  E6N  77  
E6N  H31  H31  H   0  1  N  N  N  -22.759  126.180  351.293  -5.696  -2.430  -3.649  H31  E6N  78  
E6N  H32  H32  H   0  1  N  N  N  -21.465  121.765  348.218  -2.364  -3.982  -1.933  H32  E6N  79  
E6N  H33  H33  H   0  1  N  N  N  -20.984  122.638  349.712  -2.167  -4.928  -0.435  H33  E6N  80  
E6N  H34  H34  H   0  1  N  N  N  -21.083  115.541  348.341   3.645  -2.630   2.302  H34  E6N  81  
E6N  H35  H35  H   0  1  N  N  N  -22.338  114.341  358.457   6.543   2.598  -3.186  H35  E6N  82  
E6N  H36  H36  H   0  1  N  N  N  -22.422  113.366  356.951   5.290   2.396  -4.435  H36  E6N  83  
E6N  H37  H37  H   0  1  N  N  N  -20.860  114.088  357.467   5.873   4.024  -4.014  H37  E6N  84  
#   #
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
E6N  O5   C24  DOUB  N  N   1  
E6N  C27  C26  SING  N  N   2  
E6N  C27  C28  SING  N  N   3  
E6N  C26  C25  SING  N  N   4  
E6N  C24  C25  SING  N  N   5  
E6N  C24  N2   SING  N  N   6  
E6N  C28  C29  SING  N  N   7  
E6N  C25  C30  SING  N  N   8  
E6N  C22  N3   SING  N  N   9  
E6N  C22  C23  SING  N  N  10  
E6N  C13  N2   SING  N  N  11  
E6N  C13  C14  SING  N  N  12  
E6N  C13  C23  SING  N  N  13  
E6N  C15  N3   SING  N  N  14  
E6N  C15  C14  SING  N  N  15  
E6N  N2   N1   SING  N  N  16  
E6N  N3   C16  SING  N  N  17  
E6N  C29  C30  SING  N  N  18  
E6N  C30  C12  SING  N  N  19  
E6N  C16  C17  SING  Y  N  20  
E6N  C16  N7   DOUB  Y  N  21  
E6N  O4   N5   SING  N  N  22  
E6N  C17  C18  DOUB  Y  N  23  
E6N  N7   N6   SING  Y  N  24  
E6N  N1   C12  DOUB  N  N  25  
E6N  C18  C19  SING  Y  N  26  
E6N  N6   C19  SING  Y  N  27  
E6N  N6   C21  SING  Y  N  28  
E6N  C12  C11  SING  N  N  29  
E6N  C19  N4   DOUB  Y  N  30  
E6N  N5   C21  SING  N  N  31  
E6N  N5   O3   DOUB  N  N  32  
E6N  C21  C20  DOUB  Y  N  33  
E6N  N4   C20  SING  Y  N  34  
E6N  C11  C31  DOUB  Y  N  35  
E6N  C11  C10  SING  Y  N  36  
E6N  C31  C32  SING  Y  N  37  
E6N  C10  C9   DOUB  Y  N  38  
E6N  C1   O1   SING  N  N  39  
E6N  C3   C4   DOUB  Y  N  40  
E6N  C3   C2   SING  Y  N  41  
E6N  O1   C2   SING  N  N  42  
E6N  C32  C33  DOUB  Y  N  43  
E6N  C4   C5   SING  Y  N  44  
E6N  C2   C7   DOUB  Y  N  45  
E6N  C9   C33  SING  Y  N  46  
E6N  C9   O2   SING  N  N  47  
E6N  C33  O6   SING  N  N  48  
E6N  O2   C8   SING  N  N  49  
E6N  C5   C6   DOUB  Y  N  50  
E6N  C7   C6   SING  Y  N  51  
E6N  C7   C8   SING  N  N  52  
E6N  O6   C34  SING  N  N  53  
E6N  C5   H1   SING  N  N  54  
E6N  C8   H2   SING  N  N  55  
E6N  C8   H3   SING  N  N  56  
E6N  C10  H4   SING  N  N  57  
E6N  C13  H5   SING  N  N  58  
E6N  C15  H6   SING  N  N  59  
E6N  C15  H7   SING  N  N  60  
E6N  C17  H8   SING  N  N  61  
E6N  C20  H9   SING  N  N  62  
E6N  C26  H10  SING  N  N  63  
E6N  C26  H11  SING  N  N  64  
E6N  C28  H12  SING  N  N  65  
E6N  C28  H13  SING  N  N  66  
E6N  C3   H14  SING  N  N  67  
E6N  C14  H15  SING  N  N  68  
E6N  C14  H16  SING  N  N  69  
E6N  C23  H17  SING  N  N  70  
E6N  C23  H18  SING  N  N  71  
E6N  C27  H19  SING  N  N  72  
E6N  C27  H20  SING  N  N  73  
E6N  C29  H21  SING  N  N  74  
E6N  C29  H22  SING  N  N  75  
E6N  C30  H23  SING  N  N  76  
E6N  C31  H24  SING  N  N  77  
E6N  C32  H25  SING  N  N  78  
E6N  C1   H26  SING  N  N  79  
E6N  C1   H27  SING  N  N  80  
E6N  C1   H28  SING  N  N  81  
E6N  C4   H29  SING  N  N  82  
E6N  C6   H30  SING  N  N  83  
E6N  C18  H31  SING  N  N  84  
E6N  C22  H32  SING  N  N  85  
E6N  C22  H33  SING  N  N  86  
E6N  C25  H34  SING  N  N  87  
E6N  C34  H35  SING  N  N  88  
E6N  C34  H36  SING  N  N  89  
E6N  C34  H37  SING  N  N  90  
#   #
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
E6N  InChI             InChI                 1.03   "InChI=1S/C34H37N7O6/c1-45-27-10-6-3-7-23(27)21-47-29-19-22(11-12-28(29)46-2)33-25-8-4-5-9-26(25)34(42)39(37-33)24-15-17-38(18-16-24)31-14-13-30-35-20-32(41(43)44)40(30)36-31/h3,6-7,10-14,19-20,24-26H,4-5,8-9,15-18,21H2,1-2H3/t25-,26-/m0/s1"  
E6N  InChIKey          InChI                 1.03   ZKCRNRMMYMOGBM-UIOOFZCWSA-N  
E6N  SMILES_CANONICAL  CACTVS                3.385  "COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCN(CC4)c5ccc6ncc(n6n5)[N+]([O-])=O)C(=O)[C@H]7CCCC[C@H]37"  
E6N  SMILES            CACTVS                3.385  "COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCN(CC4)c5ccc6ncc(n6n5)[N+]([O-])=O)C(=O)[CH]7CCCC[CH]37"  
E6N  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "COc1ccccc1COc2cc(ccc2OC)C3=NN(C(=O)[C@@H]4[C@@H]3CCCC4)C5CCN(CC5)c6ccc7ncc(n7n6)[N+](=O)[O-]"  
E6N  SMILES            "OpenEye OEToolkits"  2.0.6  "COc1ccccc1COc2cc(ccc2OC)C3=NN(C(=O)C4C3CCCC4)C5CCN(CC5)c6ccc7ncc(n7n6)[N+](=O)[O-]"  
#
_pdbx_chem_comp_identifier.comp_id          E6N
_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}~{S},8~{a}~{S})-4-[4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl]-2-[1-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperidin-4-yl]-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-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
E6N  "Create component"  2018-02-20  RCSB  
E6N  "Initial release"   2019-03-20  RCSB  
##
