data_D5T
#

_chem_comp.id                                   D5T
_chem_comp.name                                 
;1-[2-[4-[(4~{a}~{S},8~{a}~{R})-4-(3,4-dimethoxyphenyl)-1-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-2-yl]piperi
din-1-yl]-2-oxidanylidene-ethyl]-4,4-dimethyl-piperidine-2,6-dione
;

_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C30 H38 N4 O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        NPD-226
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-12-25
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       550.646
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    D5T
_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       6FDI
_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
D5T  C1   C1   C  0  1  N  N  N  -22.195   3.095  195.635   6.245   5.406   0.526  C1   D5T   1  
D5T  O1   O1   O  0  1  N  N  N  -22.616   4.285  194.975   4.915   5.091   0.109  O1   D5T   2  
D5T  C2   C2   C  0  1  Y  N  N  -22.153   4.494  193.705   4.580   3.775   0.055  C2   D5T   3  
D5T  C3   C3   C  0  1  Y  N  N  -21.576   3.517  192.916   5.514   2.809   0.398  C3   D5T   4  
D5T  C4   C4   C  0  1  Y  N  N  -21.134   3.818  191.639   5.180   1.472   0.346  C4   D5T   5  
D5T  C5   C5   C  0  1  Y  N  N  -21.263   5.105  191.134   3.897   1.088  -0.053  C5   D5T   6  
D5T  C6   C6   C  0  1  N  N  N  -20.786   5.423  189.763   3.537  -0.340  -0.109  C6   D5T   7  
D5T  N1   N1   N  0  1  N  N  N  -20.818   6.653  189.391   2.348  -0.704  -0.479  N1   D5T   8  
D5T  N2   N2   N  0  1  N  N  N  -20.708   6.872  188.063   1.983  -2.056  -0.529  N2   D5T   9  
D5T  C7   C7   C  0  1  N  N  N  -21.507   8.022  187.551   0.575  -2.442  -0.403  C7   D5T  10  
D5T  C8   C8   C  0  1  N  N  N  -23.002   7.765  187.692   0.033  -1.964   0.946  C8   D5T  11  
D5T  C9   C9   C  0  1  N  N  N  -23.809   8.959  187.226  -1.428  -2.400   1.087  C9   D5T  12  
D5T  N3   N3   N  0  1  N  N  N  -23.374  10.174  187.925  -2.183  -1.910  -0.074  N3   D5T  13  
D5T  C10  C10  C  0  1  N  N  N  -24.207  10.939  188.668  -3.300  -1.175   0.093  C10  D5T  14  
D5T  O2   O2   O  0  1  N  N  N  -23.793  11.710  189.528  -3.691  -0.912   1.211  O2   D5T  15  
D5T  C11  C11  C  0  1  N  N  N  -25.707  10.832  188.421  -4.063  -0.679  -1.108  C11  D5T  16  
D5T  N4   N4   N  0  1  N  N  N  -26.476  11.478  189.503  -5.228   0.089  -0.664  N4   D5T  17  
D5T  C12  C12  C  0  1  N  N  N  -27.250  12.573  189.177  -6.386  -0.557  -0.458  C12  D5T  18  
D5T  O3   O3   O  0  1  N  N  N  -27.615  12.757  188.032  -6.437  -1.755  -0.633  O3   D5T  19  
D5T  C13  C13  C  0  1  N  N  N  -27.608  13.506  190.295  -7.623   0.178  -0.012  C13  D5T  20  
D5T  C14  C14  C  0  1  N  N  N  -26.750  13.347  191.559  -7.211   1.404   0.809  C14  D5T  21  
D5T  C15  C15  C  0  1  N  N  N  -27.363  14.146  192.711  -6.501   0.952   2.087  C15  D5T  22  
D5T  C16  C16  C  0  1  N  N  N  -25.332  13.855  191.297  -8.453   2.222   1.169  C16  D5T  23  
D5T  C17  C17  C  0  1  N  N  N  -26.715  11.853  191.916  -6.259   2.259  -0.034  C17  D5T  24  
D5T  C18  C18  C  0  1  N  N  N  -26.372  10.946  190.772  -5.095   1.410  -0.473  C18  D5T  25  
D5T  O4   O4   O  0  1  N  N  N  -26.018   9.795  190.936  -4.017   1.932  -0.662  O4   D5T  26  
D5T  C19  C19  C  0  1  N  N  N  -21.950  10.481  187.743  -1.696  -2.236  -1.421  C19  D5T  27  
D5T  C20  C20  C  0  1  N  N  N  -21.096   9.326  188.222  -0.232  -1.802  -1.535  C20  D5T  28  
D5T  C21  C21  C  0  1  N  N  N  -19.945   6.141  187.198   2.936  -3.003  -0.693  C21  D5T  29  
D5T  O5   O5   O  0  1  N  N  N  -19.785   6.450  186.026   2.639  -4.174  -0.808  O5   D5T  30  
D5T  C22  C22  C  0  1  N  N  R  -19.330   4.927  187.835   4.374  -2.562  -0.727  C22  D5T  31  
D5T  C23  C23  C  0  1  N  N  N  -18.819   3.923  186.795   5.326  -3.699  -0.403  C23  D5T  32  
D5T  C24  C24  C  0  1  N  N  N  -19.899   3.019  186.314   5.328  -4.008   1.063  C24  D5T  33  
D5T  C25  C25  C  0  1  N  N  N  -21.049   2.873  186.936   4.841  -3.217   1.964  C25  D5T  34  
D5T  C26  C26  C  0  1  N  N  N  -21.464   3.713  188.092   4.192  -1.901   1.670  C26  D5T  35  
D5T  C27  C27  C  0  1  N  N  S  -20.288   4.305  188.868   4.555  -1.405   0.259  C27  D5T  36  
D5T  C28  C28  C  0  1  Y  N  N  -21.842   6.096  191.922   2.956   2.062  -0.398  C28  D5T  37  
D5T  C29  C29  C  0  1  Y  N  N  -22.287   5.804  193.199   3.297   3.400  -0.338  C29  D5T  38  
D5T  O6   O6   O  0  1  N  N  N  -22.866   6.722  194.032   2.384   4.350  -0.673  O6   D5T  39  
D5T  C30  C30  C  0  1  N  N  N  -22.849   8.083  193.615   1.091   3.893  -1.077  C30  D5T  40  
D5T  H1   H1   H  0  1  N  N  N  -22.639   3.056  196.641   6.411   5.020   1.532  H1   D5T  41  
D5T  H2   H2   H  0  1  N  N  N  -22.522   2.219  195.056   6.959   4.949  -0.160  H2   D5T  42  
D5T  H3   H3   H  0  1  N  N  N  -21.098   3.090  195.718   6.380   6.487   0.525  H3   D5T  43  
D5T  H4   H4   H  0  1  N  N  N  -21.469   2.512  193.298   6.506   3.104   0.707  H4   D5T  44  
D5T  H5   H5   H  0  1  N  N  N  -20.686   3.046  191.031   5.909   0.721   0.613  H5   D5T  45  
D5T  H8   H8   H  0  1  N  N  N  -21.293   8.125  186.477   0.490  -3.527  -0.465  H8   D5T  46  
D5T  H9   H9   H  0  1  N  N  N  -23.234   7.566  188.749   0.623  -2.402   1.751  H9   D5T  47  
D5T  H10  H10  H  0  1  N  N  N  -23.274   6.889  187.085   0.096  -0.877   0.998  H10  D5T  48  
D5T  H11  H11  H  0  1  N  N  N  -23.666   9.093  186.144  -1.483  -3.488   1.126  H11  D5T  49  
D5T  H12  H12  H  0  1  N  N  N  -24.874   8.781  187.436  -1.848  -1.978   2.001  H12  D5T  50  
D5T  H13  H13  H  0  1  N  N  N  -25.949  11.323  187.467  -3.417  -0.042  -1.712  H13  D5T  51  
D5T  H14  H14  H  0  1  N  N  N  -25.987   9.769  188.368  -4.394  -1.529  -1.704  H14  D5T  52  
D5T  H15  H15  H  0  1  N  N  N  -27.495  14.538  189.931  -8.191   0.498  -0.886  H15  D5T  53  
D5T  H16  H16  H  0  1  N  N  N  -28.658  13.327  190.568  -8.237  -0.482   0.601  H16  D5T  54  
D5T  H17  H17  H  0  1  N  N  N  -26.743  14.027  193.612  -5.613   0.377   1.825  H17  D5T  55  
D5T  H18  H18  H  0  1  N  N  N  -27.409  15.210  192.436  -6.209   1.826   2.669  H18  D5T  56  
D5T  H19  H19  H  0  1  N  N  N  -28.379  13.776  192.914  -7.175   0.331   2.677  H19  D5T  57  
D5T  H20  H20  H  0  1  N  N  N  -24.726  13.737  192.207  -9.136   1.607   1.754  H20  D5T  58  
D5T  H21  H21  H  0  1  N  N  N  -24.881  13.276  190.478  -8.158   3.094   1.753  H21  D5T  59  
D5T  H22  H22  H  0  1  N  N  N  -25.369  14.918  191.017  -8.950   2.548   0.255  H22  D5T  60  
D5T  H23  H23  H  0  1  N  N  N  -27.707  11.567  192.295  -6.787   2.639  -0.908  H23  D5T  61  
D5T  H24  H24  H  0  1  N  N  N  -25.965  11.707  192.707  -5.894   3.095   0.563  H24  D5T  62  
D5T  H25  H25  H  0  1  N  N  N  -21.751  10.661  186.676  -1.773  -3.311  -1.587  H25  D5T  63  
D5T  H26  H26  H  0  1  N  N  N  -21.697  11.383  188.320  -2.293  -1.706  -2.164  H26  D5T  64  
D5T  H27  H27  H  0  1  N  N  N  -21.212   9.221  189.311  -0.167  -0.716  -1.459  H27  D5T  65  
D5T  H28  H28  H  0  1  N  N  N  -20.043   9.536  187.984   0.170  -2.125  -2.496  H28  D5T  66  
D5T  H29  H29  H  0  1  N  N  N  -18.449   5.272  188.396   4.606  -2.202  -1.730  H29  D5T  67  
D5T  H30  H30  H  0  1  N  N  N  -18.023   3.315  187.250   5.020  -4.588  -0.955  H30  D5T  68  
D5T  H31  H31  H  0  1  N  N  N  -18.412   4.477  185.937   6.334  -3.418  -0.710  H31  D5T  69  
D5T  H32  H32  H  0  1  N  N  N  -19.730   2.455  185.409   5.760  -4.943   1.387  H32  D5T  70  
D5T  H33  H33  H  0  1  N  N  N  -21.725   2.105  186.590   4.908  -3.526   2.996  H33  D5T  71  
D5T  H34  H34  H  0  1  N  N  N  -22.085   4.540  187.717   3.110  -2.013   1.742  H34  D5T  72  
D5T  H35  H35  H  0  1  N  N  N  -22.057   3.091  188.779   4.524  -1.167   2.404  H35  D5T  73  
D5T  H36  H36  H  0  1  N  N  N  -19.776   3.528  189.455   5.575  -1.020   0.228  H36  D5T  74  
D5T  H37  H37  H  0  1  N  N  N  -21.944   7.099  191.534   1.963   1.770  -0.707  H37  D5T  75  
D5T  H38  H38  H  0  1  N  N  N  -23.345   8.706  194.374   0.461   4.751  -1.316  H38  D5T  76  
D5T  H39  H39  H  0  1  N  N  N  -21.808   8.415  193.491   1.189   3.258  -1.957  H39  D5T  77  
D5T  H40  H40  H  0  1  N  N  N  -23.381   8.180  192.657   0.637   3.323  -0.266  H40  D5T  78  
#   #
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
D5T  O5   C21  DOUB  N  N   1  
D5T  C24  C23  SING  N  N   2  
D5T  C24  C25  DOUB  N  N   3  
D5T  C23  C22  SING  N  N   4  
D5T  C25  C26  SING  N  N   5  
D5T  C21  C22  SING  N  N   6  
D5T  C21  N2   SING  N  N   7  
D5T  C9   C8   SING  N  N   8  
D5T  C9   N3   SING  N  N   9  
D5T  C7   C8   SING  N  N  10  
D5T  C7   N2   SING  N  N  11  
D5T  C7   C20  SING  N  N  12  
D5T  C19  N3   SING  N  N  13  
D5T  C19  C20  SING  N  N  14  
D5T  C22  C27  SING  N  N  15  
D5T  N3   C10  SING  N  N  16  
D5T  O3   C12  DOUB  N  N  17  
D5T  N2   N1   SING  N  N  18  
D5T  C26  C27  SING  N  N  19  
D5T  C11  C10  SING  N  N  20  
D5T  C11  N4   SING  N  N  21  
D5T  C10  O2   DOUB  N  N  22  
D5T  C27  C6   SING  N  N  23  
D5T  C12  N4   SING  N  N  24  
D5T  C12  C13  SING  N  N  25  
D5T  N1   C6   DOUB  N  N  26  
D5T  N4   C18  SING  N  N  27  
D5T  C6   C5   SING  N  N  28  
D5T  C13  C14  SING  N  N  29  
D5T  C18  O4   DOUB  N  N  30  
D5T  C18  C17  SING  N  N  31  
D5T  C5   C4   DOUB  Y  N  32  
D5T  C5   C28  SING  Y  N  33  
D5T  C16  C14  SING  N  N  34  
D5T  C14  C17  SING  N  N  35  
D5T  C14  C15  SING  N  N  36  
D5T  C4   C3   SING  Y  N  37  
D5T  C28  C29  DOUB  Y  N  38  
D5T  C3   C2   DOUB  Y  N  39  
D5T  C29  C2   SING  Y  N  40  
D5T  C29  O6   SING  N  N  41  
D5T  C30  O6   SING  N  N  42  
D5T  C2   O1   SING  N  N  43  
D5T  O1   C1   SING  N  N  44  
D5T  C1   H1   SING  N  N  45  
D5T  C1   H2   SING  N  N  46  
D5T  C1   H3   SING  N  N  47  
D5T  C3   H4   SING  N  N  48  
D5T  C4   H5   SING  N  N  49  
D5T  C7   H8   SING  N  N  50  
D5T  C8   H9   SING  N  N  51  
D5T  C8   H10  SING  N  N  52  
D5T  C9   H11  SING  N  N  53  
D5T  C9   H12  SING  N  N  54  
D5T  C11  H13  SING  N  N  55  
D5T  C11  H14  SING  N  N  56  
D5T  C13  H15  SING  N  N  57  
D5T  C13  H16  SING  N  N  58  
D5T  C15  H17  SING  N  N  59  
D5T  C15  H18  SING  N  N  60  
D5T  C15  H19  SING  N  N  61  
D5T  C16  H20  SING  N  N  62  
D5T  C16  H21  SING  N  N  63  
D5T  C16  H22  SING  N  N  64  
D5T  C17  H23  SING  N  N  65  
D5T  C17  H24  SING  N  N  66  
D5T  C19  H25  SING  N  N  67  
D5T  C19  H26  SING  N  N  68  
D5T  C20  H27  SING  N  N  69  
D5T  C20  H28  SING  N  N  70  
D5T  C22  H29  SING  N  N  71  
D5T  C23  H30  SING  N  N  72  
D5T  C23  H31  SING  N  N  73  
D5T  C24  H32  SING  N  N  74  
D5T  C25  H33  SING  N  N  75  
D5T  C26  H34  SING  N  N  76  
D5T  C26  H35  SING  N  N  77  
D5T  C27  H36  SING  N  N  78  
D5T  C28  H37  SING  N  N  79  
D5T  C30  H38  SING  N  N  80  
D5T  C30  H39  SING  N  N  81  
D5T  C30  H40  SING  N  N  82  
#   #
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
D5T  InChI             InChI                 1.03   "InChI=1S/C30H38N4O6/c1-30(2)16-25(35)33(26(36)17-30)18-27(37)32-13-11-20(12-14-32)34-29(38)22-8-6-5-7-21(22)28(31-34)19-9-10-23(39-3)24(15-19)40-4/h5-6,9-10,15,20-22H,7-8,11-14,16-18H2,1-4H3/t21-,22+/m0/s1"  
D5T  InChIKey          InChI                 1.03   DZMHUZHTZIODAZ-FCHUYYIVSA-N  
D5T  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc(cc1OC)C2=NN(C3CCN(CC3)C(=O)CN4C(=O)CC(C)(C)CC4=O)C(=O)[C@@H]5CC=CC[C@H]25"  
D5T  SMILES            CACTVS                3.385  "COc1ccc(cc1OC)C2=NN(C3CCN(CC3)C(=O)CN4C(=O)CC(C)(C)CC4=O)C(=O)[CH]5CC=CC[CH]25"  
D5T  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC1(CC(=O)N(C(=O)C1)CC(=O)N2CCC(CC2)N3C(=O)[C@@H]4CC=CC[C@@H]4C(=N3)c5ccc(c(c5)OC)OC)C"  
D5T  SMILES            "OpenEye OEToolkits"  2.0.6  "CC1(CC(=O)N(C(=O)C1)CC(=O)N2CCC(CC2)N3C(=O)C4CC=CCC4C(=N3)c5ccc(c(c5)OC)OC)C"  
#
_pdbx_chem_comp_identifier.comp_id          D5T
_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       "1-[2-[4-[(4~{a}~{S},8~{a}~{R})-4-(3,4-dimethoxyphenyl)-1-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-2-yl]piperidin-1-yl]-2-oxidanylidene-ethyl]-4,4-dimethyl-piperidine-2,6-dione"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
D5T  "Create component"  2017-12-25  RCSB  
D5T  "Initial release"   2019-04-10  RCSB  
D5T  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     D5T
_pdbx_chem_comp_synonyms.name        NPD-226
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
