data_JHN
#

_chem_comp.id                                   JHN
_chem_comp.name                                 "(3~{R})-3-[[4-(3,4-dihydro-2~{H}-pyrano[2,3-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.0^{4,12}]dodeca-6,8(12),9-triene-5,11-dione"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H28 N6 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-02-26
_chem_comp.pdbx_modified_date                   2019-03-08
_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                       448.518
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JHN
_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       6QTK
_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
JHN  O1   O1   O  0  1  N  N  N  6.586  49.846  36.318  -5.280  -3.658  -0.230  O1   JHN   1  
JHN  C1   C1   C  0  1  N  N  N  6.623  50.577  37.301  -5.835  -2.576  -0.140  C1   JHN   2  
JHN  C2   C2   C  0  1  N  N  N  6.791  52.008  37.306  -7.239  -2.499  -0.245  C2   JHN   3  
JHN  C3   C3   C  0  1  N  N  N  6.788  52.725  38.484  -7.885  -1.305  -0.148  C3   JHN   4  
JHN  C4   C4   C  0  1  N  N  N  6.657  52.078  39.715  -7.111  -0.136   0.062  C4   JHN   5  
JHN  N1   N1   N  0  1  N  N  N  6.661  52.679  40.952  -7.658   1.084   0.172  N1   JHN   6  
JHN  C5   C5   C  0  1  N  N  N  6.525  51.923  42.061  -6.894   2.129   0.366  C5   JHN   7  
JHN  C6   C6   C  0  1  N  N  N  6.372  50.460  42.024  -5.483   2.009   0.466  C6   JHN   8  
JHN  O2   O2   O  0  1  N  N  N  6.246  49.721  42.995  -4.792   2.995   0.648  O2   JHN   9  
JHN  N2   N2   N  0  1  N  N  N  6.383  49.946  40.734  -4.917   0.788   0.357  N2   JHN  10  
JHN  C7   C7   C  0  1  N  N  R  6.249  48.514  40.403  -3.534   0.299   0.407  C7   JHN  11  
JHN  C8   C8   C  0  1  N  N  N  7.351  47.617  40.968  -2.707   0.923  -0.719  C8   JHN  12  
JHN  N3   N3   N  0  1  N  N  N  7.127  46.184  40.729  -1.306   0.501  -0.588  N3   JHN  13  
JHN  C9   C9   C  0  1  N  N  N  8.291  45.391  41.135  -0.561   0.755  -1.828  C9   JHN  14  
JHN  C10  C10  C  0  1  N  N  N  8.095  43.917  40.806   0.849   0.173  -1.707  C10  JHN  15  
JHN  C11  C11  C  0  1  N  N  N  6.833  43.383  41.471   1.563   0.824  -0.519  C11  JHN  16  
JHN  C12  C12  C  0  1  N  N  N  5.640  44.259  41.111   0.743   0.586   0.752  C12  JHN  17  
JHN  C13  C13  C  0  1  N  N  N  5.929  45.719  41.430  -0.664   1.156   0.559  C13  JHN  18  
JHN  N4   N4   N  0  1  N  N  N  6.578  41.961  41.182   2.897   0.229  -0.362  N4   JHN  19  
JHN  C14  C14  C  0  1  N  N  N  5.878  41.220  42.253   3.811   1.157   0.317  C14  JHN  20  
JHN  C15  C15  C  0  1  Y  N  N  5.926  39.722  42.056   5.166   0.513   0.459  C15  JHN  21  
JHN  C16  C16  C  0  1  Y  N  N  5.421  39.127  40.917   6.145   0.765  -0.485  C16  JHN  22  
JHN  C17  C17  C  0  1  Y  N  N  5.515  37.741  40.760   7.388   0.168  -0.344  C17  JHN  23  
JHN  C18  C18  C  0  1  N  N  N  4.961  37.041  39.543   8.459   0.426  -1.368  C18  JHN  24  
JHN  C19  C19  C  0  1  N  N  N  4.573  35.631  39.941   9.824   0.036  -0.793  C19  JHN  25  
JHN  C20  C20  C  0  1  N  N  N  5.802  34.983  40.518   9.702  -1.355  -0.159  C20  JHN  26  
JHN  O3   O3   O  0  1  N  N  N  6.267  35.646  41.713   8.801  -1.273   0.947  O3   JHN  27  
JHN  C21  C21  C  0  1  Y  N  N  6.116  37.015  41.779   7.607  -0.662   0.744  C21  JHN  28  
JHN  C22  C22  C  0  1  Y  N  N  6.609  37.680  42.900   6.574  -0.868   1.651  C22  JHN  29  
JHN  N5   N5   N  0  1  Y  N  N  6.527  38.999  43.027   5.406  -0.279   1.485  N5   JHN  30  
JHN  C23  C23  C  0  1  N  N  N  6.308  48.547  38.853  -3.658  -1.226   0.204  C23  JHN  31  
JHN  N6   N6   N  0  1  N  N  N  6.484  49.971  38.543  -5.103  -1.462   0.064  N6   JHN  32  
JHN  C24  C24  C  0  1  N  N  N  6.511  50.714  39.657  -5.728  -0.272   0.157  C24  JHN  33  
JHN  H1   H1   H  0  1  N  N  N  6.922  52.529  36.369  -7.811  -3.401  -0.405  H1   JHN  34  
JHN  H2   H2   H  0  1  N  N  N  6.888  53.800  38.454  -8.960  -1.249  -0.229  H2   JHN  35  
JHN  H3   H3   H  0  1  N  N  N  6.529  52.415  43.022  -7.348   3.105   0.452  H3   JHN  36  
JHN  H4   H4   H  0  1  N  N  N  5.266  48.137  40.722  -3.086   0.522   1.375  H4   JHN  37  
JHN  H5   H5   H  0  1  N  N  N  8.305  47.902  40.500  -3.097   0.593  -1.682  H5   JHN  38  
JHN  H6   H6   H  0  1  N  N  N  7.411  47.783  42.054  -2.767   2.009  -0.656  H6   JHN  39  
JHN  H8   H8   H  0  1  N  N  N  9.180  45.762  40.605  -1.078   0.283  -2.665  H8   JHN  40  
JHN  H9   H9   H  0  1  N  N  N  8.439  45.500  42.220  -0.497   1.829  -2.000  H9   JHN  41  
JHN  H10  H10  H  0  1  N  N  N  8.007  43.798  39.716   0.786  -0.903  -1.548  H10  JHN  42  
JHN  H11  H11  H  0  1  N  N  N  8.963  43.347  41.168   1.406   0.375  -2.621  H11  JHN  43  
JHN  H12  H12  H  0  1  N  N  N  6.981  43.477  42.557   1.661   1.895  -0.695  H12  JHN  44  
JHN  H13  H13  H  0  1  N  N  N  4.763  43.930  41.688   0.679  -0.484   0.949  H13  JHN  45  
JHN  H14  H14  H  0  1  N  N  N  5.430  44.159  40.036   1.224   1.084   1.594  H14  JHN  46  
JHN  H15  H15  H  0  1  N  N  N  6.082  45.826  42.514  -0.600   2.228   0.376  H15  JHN  47  
JHN  H16  H16  H  0  1  N  N  N  5.070  46.332  41.119  -1.255   0.976   1.457  H16  JHN  48  
JHN  H17  H17  H  0  1  N  N  N  6.021  41.908  40.353   2.845  -0.651   0.129  H17  JHN  49  
JHN  H19  H19  H  0  1  N  N  N  6.351  41.463  43.216   3.903   2.071  -0.270  H19  JHN  50  
JHN  H20  H20  H  0  1  N  N  N  4.825  41.539  42.271   3.418   1.397   1.304  H20  JHN  51  
JHN  H21  H21  H  0  1  N  N  N  4.956  39.729  40.151   5.943   1.418  -1.321  H21  JHN  52  
JHN  H22  H22  H  0  1  N  N  N  5.726  37.007  38.753   8.259  -0.167  -2.261  H22  JHN  53  
JHN  H23  H23  H  0  1  N  N  N  4.076  37.580  39.174   8.464   1.484  -1.630  H23  JHN  54  
JHN  H24  H24  H  0  1  N  N  N  3.771  35.658  40.694  10.566   0.013  -1.591  H24  JHN  55  
JHN  H25  H25  H  0  1  N  N  N  4.229  35.071  39.059  10.123   0.760  -0.034  H25  JHN  56  
JHN  H26  H26  H  0  1  N  N  N  5.567  33.937  40.764   9.314  -2.060  -0.895  H26  JHN  57  
JHN  H27  H27  H  0  1  N  N  N  6.603  35.012  39.764  10.680  -1.686   0.189  H27  JHN  58  
JHN  H28  H28  H  0  1  N  N  N  7.071  37.105  43.689   6.731  -1.514   2.502  H28  JHN  59  
JHN  H29  H29  H  0  1  N  N  N  5.374  48.163  38.416  -3.129  -1.535  -0.698  H29  JHN  60  
JHN  H30  H30  H  0  1  N  N  N  7.158  47.956  38.480  -3.269  -1.758   1.073  H30  JHN  61  
#   #
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
JHN  O1   C1   DOUB  N  N   1  
JHN  C1   C2   SING  N  N   2  
JHN  C1   N6   SING  N  N   3  
JHN  C2   C3   DOUB  N  N   4  
JHN  C3   C4   SING  N  N   5  
JHN  N6   C23  SING  N  N   6  
JHN  N6   C24  SING  N  N   7  
JHN  C23  C7   SING  N  N   8  
JHN  C18  C19  SING  N  N   9  
JHN  C18  C17  SING  N  N  10  
JHN  C24  C4   DOUB  N  N  11  
JHN  C24  N2   SING  N  N  12  
JHN  C4   N1   SING  N  N  13  
JHN  C19  C20  SING  N  N  14  
JHN  C7   N2   SING  N  N  15  
JHN  C7   C8   SING  N  N  16  
JHN  C20  O3   SING  N  N  17  
JHN  N3   C8   SING  N  N  18  
JHN  N3   C9   SING  N  N  19  
JHN  N3   C13  SING  N  N  20  
JHN  N2   C6   SING  N  N  21  
JHN  C17  C16  DOUB  Y  N  22  
JHN  C17  C21  SING  Y  N  23  
JHN  C10  C9   SING  N  N  24  
JHN  C10  C11  SING  N  N  25  
JHN  C16  C15  SING  Y  N  26  
JHN  N1   C5   DOUB  N  N  27  
JHN  C12  C13  SING  N  N  28  
JHN  C12  C11  SING  N  N  29  
JHN  N4   C11  SING  N  N  30  
JHN  N4   C14  SING  N  N  31  
JHN  O3   C21  SING  N  N  32  
JHN  C21  C22  DOUB  Y  N  33  
JHN  C6   C5   SING  N  N  34  
JHN  C6   O2   DOUB  N  N  35  
JHN  C15  C14  SING  N  N  36  
JHN  C15  N5   DOUB  Y  N  37  
JHN  C22  N5   SING  Y  N  38  
JHN  C2   H1   SING  N  N  39  
JHN  C3   H2   SING  N  N  40  
JHN  C5   H3   SING  N  N  41  
JHN  C7   H4   SING  N  N  42  
JHN  C8   H5   SING  N  N  43  
JHN  C8   H6   SING  N  N  44  
JHN  C9   H8   SING  N  N  45  
JHN  C9   H9   SING  N  N  46  
JHN  C10  H10  SING  N  N  47  
JHN  C10  H11  SING  N  N  48  
JHN  C11  H12  SING  N  N  49  
JHN  C12  H13  SING  N  N  50  
JHN  C12  H14  SING  N  N  51  
JHN  C13  H15  SING  N  N  52  
JHN  C13  H16  SING  N  N  53  
JHN  N4   H17  SING  N  N  54  
JHN  C14  H19  SING  N  N  55  
JHN  C14  H20  SING  N  N  56  
JHN  C16  H21  SING  N  N  57  
JHN  C18  H22  SING  N  N  58  
JHN  C18  H23  SING  N  N  59  
JHN  C19  H24  SING  N  N  60  
JHN  C19  H25  SING  N  N  61  
JHN  C20  H26  SING  N  N  62  
JHN  C20  H27  SING  N  N  63  
JHN  C22  H28  SING  N  N  64  
JHN  C23  H29  SING  N  N  65  
JHN  C23  H30  SING  N  N  66  
#   #
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
JHN  InChI             InChI                 1.03   "InChI=1S/C24H28N6O3/c31-22-4-3-20-24-29(22)15-19(30(24)23(32)13-27-20)14-28-7-5-17(6-8-28)25-11-18-10-16-2-1-9-33-21(16)12-26-18/h3-4,10,12-13,17,19,25H,1-2,5-9,11,14-15H2/t19-/m1/s1"  
JHN  InChIKey          InChI                 1.03   PZFAZQUREQIODZ-LJQANCHMSA-N  
JHN  SMILES_CANONICAL  CACTVS                3.385  "O=C1C=CC2=C3N1C[C@@H](CN4CCC(CC4)NCc5cc6CCCOc6cn5)N3C(=O)C=N2"  
JHN  SMILES            CACTVS                3.385  "O=C1C=CC2=C3N1C[CH](CN4CCC(CC4)NCc5cc6CCCOc6cn5)N3C(=O)C=N2"  
JHN  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1c2c(cnc1CNC3CCN(CC3)C[C@@H]4CN5C(=O)C=CC6=C5N4C(=O)C=N6)OCCC2"  
JHN  SMILES            "OpenEye OEToolkits"  2.0.7  "c1c2c(cnc1CNC3CCN(CC3)CC4CN5C(=O)C=CC6=C5N4C(=O)C=N6)OCCC2"  
#
_pdbx_chem_comp_identifier.comp_id          JHN
_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       "(3~{R})-3-[[4-(3,4-dihydro-2~{H}-pyrano[2,3-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.0^{4,12}]dodeca-6,8(12),9-triene-5,11-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
JHN  "Create component"  2019-02-26  RCSB  
JHN  "Initial release"   2019-03-13  RCSB  
##
