data_D62
#

_chem_comp.id                                   D62
_chem_comp.name                                 "(4aS,8aR)-2-(1-{2-aminothieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-4-(3,4- dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H30 N6 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-12-28
_chem_comp.pdbx_modified_date                   2019-04-05
_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                       518.631
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    D62
_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       6FDW
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
D62  C1   C1   C  0  1  N  N  N  119.620  12.791  65.456   7.376  -3.873  -0.481  C1   D62   1  
D62  N2   N1   N  0  1  N  N  N  115.796   9.968  58.287   0.985   1.872   0.573  N2   D62   2  
D62  C3   C2   C  0  1  Y  N  N  118.435  11.065  63.565   5.847  -1.647  -0.412  C3   D62   3  
D62  C4   C3   C  0  1  Y  N  N  117.977  10.256  62.539   5.097  -0.490  -0.398  C4   D62   4  
D62  C5   C4   C  0  1  Y  N  N  117.412  10.813  61.406   3.789  -0.512   0.091  C5   D62   5  
D62  C6   C5   C  0  1  N  N  N  116.900   9.975  60.284   2.985   0.723   0.106  C6   D62   6  
D62  C12  C6   C  0  1  Y  N  N  112.055  16.409  58.433  -6.164  -1.064  -0.574  C12  D62   7  
D62  C13  C7   C  0  1  Y  N  N  114.381  16.957  58.967  -5.024  -1.922  -2.663  C13  D62   8  
D62  C14  C8   C  0  1  Y  N  N  114.277  15.699  58.508  -4.185  -1.333  -1.834  C14  D62   9  
D62  C15  C9   C  0  1  Y  N  N  112.927  15.386  58.108  -4.790  -0.822  -0.617  C15  D62  10  
D62  C16  C10  C  0  1  N  N  N  112.625  11.761  57.388  -2.448   0.885  -0.691  C16  D62  11  
D62  C17  C11  C  0  1  N  N  N  113.565  10.914  58.168  -0.926   1.040  -0.710  C17  D62  12  
D62  C18  C12  C  0  1  N  N  N  115.953   8.636  58.067   1.584   3.086   0.606  C18  D62  13  
D62  C20  C13  C  0  1  N  N  N  117.027   6.414  58.819   3.589   4.491   0.073  C20  D62  14  
D62  C21  C14  C  0  1  N  N  N  116.037   5.799  59.757   3.392   4.672  -1.403  C21  D62  15  
D62  C22  C15  C  0  1  N  N  N  115.491   6.430  60.782   3.133   3.699  -2.215  C22  D62  16  
D62  C23  C16  C  0  1  N  N  N  115.793   7.849  61.131   2.972   2.271  -1.800  C23  D62  17  
D62  C26  C17  C  0  1  Y  N  N  117.760  13.037  62.337   4.001  -2.865   0.544  C26  D62  18  
D62  O1   O1   O  0  1  N  N  N  118.743  13.330  64.457   6.046  -3.974   0.034  O1   D62  19  
D62  C2   C18  C  0  1  Y  N  N  118.320  12.453  63.493   5.305  -2.836   0.055  C2   D62  20  
D62  N1   N2   N  0  1  N  N  N  116.371  10.626  59.308   1.769   0.711   0.560  N1   D62  21  
D62  C7   C19  C  0  1  N  N  N  114.906  10.835  57.470  -0.476   1.772   0.557  C7   D62  22  
D62  C8   C20  C  0  1  N  N  N  115.472  12.235  57.222  -0.949   0.989   1.785  C8   D62  23  
D62  C9   C21  C  0  1  N  N  N  114.477  13.160  56.548  -2.470   0.836   1.732  C9   D62  24  
D62  N3   N3   N  0  1  N  N  N  113.160  13.122  57.207  -2.850   0.128   0.502  N3   D62  25  
D62  C10  C22  C  0  1  Y  N  N  112.392  14.232  57.527  -4.206  -0.142   0.484  C10  D62  26  
D62  N4   N4   N  0  1  Y  N  N  111.051  14.200  57.291  -4.978   0.230   1.493  N4   D62  27  
D62  C11  C23  C  0  1  Y  N  N  110.267  15.262  57.627  -6.281  -0.023   1.489  C11  D62  28  
D62  N5   N5   N  0  1  N  N  N  108.934  15.195  57.374  -7.048   0.387   2.568  N5   D62  29  
D62  N6   N6   N  0  1  Y  N  N  110.735  16.386  58.205  -6.867  -0.656   0.491  N6   D62  30  
D62  S1   S1   S  0  1  Y  N  N  112.854  17.751  59.129  -6.660  -1.911  -2.032  S1   D62  31  
D62  O2   O2   O  0  1  N  N  N  115.204   8.059  57.293   0.928   4.103   0.689  O2   D62  32  
D62  C19  C24  C  0  1  N  N  R  117.041   7.947  58.869   3.086   3.136   0.535  C19  D62  33  
D62  C24  C25  C  0  1  N  N  S  116.974   8.452  60.336   3.569   2.026  -0.408  C24  D62  34  
D62  C25  C26  C  0  1  Y  N  N  117.299  12.205  61.313   3.244  -1.708   0.566  C25  D62  35  
D62  O3   O3   O  0  1  N  N  N  117.715  14.411  62.342   3.472  -4.032   1.001  O3   D62  36  
D62  C27  C27  C  0  1  N  N  N  117.378  15.108  61.142   2.129  -3.989   1.489  C27  D62  37  
D62  H1   H1   H  0  1  N  N  N  119.892  13.581  66.171   7.340  -3.528  -1.515  H1   D62  38  
D62  H2   H2   H  0  1  N  N  N  119.111  11.974  65.988   7.945  -3.164   0.119  H2   D62  39  
D62  H3   H3   H  0  1  N  N  N  120.530  12.404  64.974   7.856  -4.851  -0.441  H3   D62  40  
D62  H4   H4   H  0  1  N  N  N  118.889  10.614  64.435   6.859  -1.629  -0.790  H4   D62  41  
D62  H5   H5   H  0  1  N  N  N  118.061   9.183  62.624   5.521   0.433  -0.766  H5   D62  42  
D62  H6   H6   H  0  1  N  N  N  115.323  17.425  59.210  -4.739  -2.355  -3.610  H6   D62  43  
D62  H7   H7   H  0  1  N  N  N  115.103  15.006  58.446  -3.130  -1.238  -2.043  H7   D62  44  
D62  H8   H8   H  0  1  N  N  N  111.666  11.821  57.924  -2.913   1.871  -0.669  H8   D62  45  
D62  H9   H9   H  0  1  N  N  N  112.465  11.304  56.400  -2.770   0.351  -1.585  H9   D62  46  
D62  H10  H10  H  0  1  N  N  N  113.702  11.351  59.168  -0.460   0.055  -0.745  H10  D62  47  
D62  H11  H11  H  0  1  N  N  N  113.146   9.901  58.264  -0.629   1.614  -1.587  H11  D62  48  
D62  H12  H12  H  0  1  N  N  N  116.778   6.101  57.794   4.651   4.576   0.304  H12  D62  49  
D62  H13  H13  H  0  1  N  N  N  118.030   6.047  59.081   3.046   5.274   0.603  H13  D62  50  
D62  H14  H14  H  0  1  N  N  N  115.750   4.772  59.585   3.472   5.669  -1.809  H14  D62  51  
D62  H15  H15  H  0  1  N  N  N  114.789   5.890  61.400   3.025   3.934  -3.264  H15  D62  52  
D62  H16  H16  H  0  1  N  N  N  116.036   7.898  62.203   1.911   2.022  -1.782  H16  D62  53  
D62  H17  H17  H  0  1  N  N  N  114.896   8.453  60.931   3.477   1.630  -2.522  H17  D62  54  
D62  H18  H18  H  0  1  N  N  N  114.754  10.354  56.492  -0.910   2.772   0.573  H18  D62  55  
D62  H19  H19  H  0  1  N  N  N  116.360  12.146  56.579  -0.484   0.003   1.789  H19  D62  56  
D62  H20  H20  H  0  1  N  N  N  115.761  12.674  58.189  -0.668   1.527   2.691  H20  D62  57  
D62  H21  H21  H  0  1  N  N  N  114.359  12.852  55.499  -2.809   0.266   2.597  H21  D62  58  
D62  H22  H22  H  0  1  N  N  N  114.865  14.189  56.587  -2.935   1.821   1.742  H22  D62  59  
D62  H23  H23  H  0  1  N  N  N  108.718  14.315  56.951  -6.631   0.850   3.311  H23  D62  60  
D62  H24  H24  H  0  1  N  N  N  108.427  15.285  58.231  -8.002   0.209   2.580  H24  D62  61  
D62  H25  H25  H  0  1  N  N  N  118.008   8.276  58.461   3.489   2.933   1.528  H25  D62  62  
D62  H26  H26  H  0  1  N  N  N  117.909   8.166  60.840   4.657   1.984  -0.438  H26  D62  63  
D62  H27  H27  H  0  1  N  N  N  116.848  12.644  60.435   2.233  -1.729   0.946  H27  D62  64  
D62  H28  H28  H  0  1  N  N  N  117.391  16.192  61.331   2.069  -3.293   2.325  H28  D62  65  
D62  H29  H29  H  0  1  N  N  N  118.110  14.864  60.358   1.464  -3.657   0.692  H29  D62  66  
D62  H30  H30  H  0  1  N  N  N  116.373  14.805  60.812   1.831  -4.983   1.821  H30  D62  67  
#   #
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
D62  C9   N3   SING  N  N   1  
D62  C9   C8   SING  N  N   2  
D62  N3   C16  SING  N  N   3  
D62  N3   C10  SING  N  N   4  
D62  C8   C7   SING  N  N   5  
D62  N4   C10  DOUB  Y  N   6  
D62  N4   C11  SING  Y  N   7  
D62  O2   C18  DOUB  N  N   8  
D62  N5   C11  SING  N  N   9  
D62  C16  C17  SING  N  N  10  
D62  C7   C17  SING  N  N  11  
D62  C7   N2   SING  N  N  12  
D62  C10  C15  SING  Y  N  13  
D62  C11  N6   DOUB  Y  N  14  
D62  C18  N2   SING  N  N  15  
D62  C18  C19  SING  N  N  16  
D62  C15  C12  DOUB  Y  N  17  
D62  C15  C14  SING  Y  N  18  
D62  N6   C12  SING  Y  N  19  
D62  N2   N1   SING  N  N  20  
D62  C12  S1   SING  Y  N  21  
D62  C14  C13  DOUB  Y  N  22  
D62  C20  C19  SING  N  N  23  
D62  C20  C21  SING  N  N  24  
D62  C19  C24  SING  N  N  25  
D62  C13  S1   SING  Y  N  26  
D62  N1   C6   DOUB  N  N  27  
D62  C21  C22  DOUB  N  N  28  
D62  C6   C24  SING  N  N  29  
D62  C6   C5   SING  N  N  30  
D62  C24  C23  SING  N  N  31  
D62  C22  C23  SING  N  N  32  
D62  C27  O3   SING  N  N  33  
D62  C25  C5   DOUB  Y  N  34  
D62  C25  C26  SING  Y  N  35  
D62  C5   C4   SING  Y  N  36  
D62  C26  O3   SING  N  N  37  
D62  C26  C2   DOUB  Y  N  38  
D62  C4   C3   DOUB  Y  N  39  
D62  C2   C3   SING  Y  N  40  
D62  C2   O1   SING  N  N  41  
D62  O1   C1   SING  N  N  42  
D62  C1   H1   SING  N  N  43  
D62  C1   H2   SING  N  N  44  
D62  C1   H3   SING  N  N  45  
D62  C3   H4   SING  N  N  46  
D62  C4   H5   SING  N  N  47  
D62  C13  H6   SING  N  N  48  
D62  C14  H7   SING  N  N  49  
D62  C16  H8   SING  N  N  50  
D62  C16  H9   SING  N  N  51  
D62  C17  H10  SING  N  N  52  
D62  C17  H11  SING  N  N  53  
D62  C20  H12  SING  N  N  54  
D62  C20  H13  SING  N  N  55  
D62  C21  H14  SING  N  N  56  
D62  C22  H15  SING  N  N  57  
D62  C23  H16  SING  N  N  58  
D62  C23  H17  SING  N  N  59  
D62  C7   H18  SING  N  N  60  
D62  C8   H19  SING  N  N  61  
D62  C8   H20  SING  N  N  62  
D62  C9   H21  SING  N  N  63  
D62  C9   H22  SING  N  N  64  
D62  N5   H23  SING  N  N  65  
D62  N5   H24  SING  N  N  66  
D62  C19  H25  SING  N  N  67  
D62  C24  H26  SING  N  N  68  
D62  C25  H27  SING  N  N  69  
D62  C27  H28  SING  N  N  70  
D62  C27  H29  SING  N  N  71  
D62  C27  H30  SING  N  N  72  
#   #
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
D62  InChI             InChI                 1.03   "InChI=1S/C27H30N6O3S/c1-35-21-8-7-16(15-22(21)36-2)23-18-5-3-4-6-19(18)26(34)33(31-23)17-9-12-32(13-10-17)24-20-11-14-37-25(20)30-27(28)29-24/h3-4,7-8,11,14-15,17-19H,5-6,9-10,12-13H2,1-2H3,(H2,28,29,30)/t18-,19+/m0/s1"  
D62  InChIKey          InChI                 1.03   VRSCGUCAJHMOSB-RBUKOAKNSA-N  
D62  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc(cc1OC)C2=NN(C3CCN(CC3)c4nc(N)nc5sccc45)C(=O)[C@@H]6CC=CC[C@H]26"  
D62  SMILES            CACTVS                3.385  "COc1ccc(cc1OC)C2=NN(C3CCN(CC3)c4nc(N)nc5sccc45)C(=O)[CH]6CC=CC[CH]26"  
D62  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "COc1ccc(cc1OC)C2=NN(C(=O)[C@H]3[C@@H]2CC=CC3)C4CCN(CC4)c5c6ccsc6nc(n5)N"  
D62  SMILES            "OpenEye OEToolkits"  2.0.6  "COc1ccc(cc1OC)C2=NN(C(=O)C3C2CC=CC3)C4CCN(CC4)c5c6ccsc6nc(n5)N"  
#
_pdbx_chem_comp_identifier.comp_id          D62
_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}~{R})-2-[1-(2-azanylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-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
D62  "Create component"  2017-12-28  RCSB  
D62  "Modify name"       2018-01-12  EBI   
D62  "Initial release"   2019-04-10  RCSB  
##
