data_05F
#

_chem_comp.id                                   05F
_chem_comp.name                                 "4-[(1~{R},5~{S})-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C30 H38 N6 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-06-01
_chem_comp.pdbx_modified_date                   2021-12-24
_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                       498.662
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    05F
_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       7EWA
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
05F  C14  C1   C  0  1  Y  N  N  -2.234  -13.058  10.112   0.121   1.136  -0.409  C14  05F   1  
05F  C10  C2   C  0  1  Y  N  N  -4.938  -14.617  13.150   3.859  -0.619  -0.814  C10  05F   2  
05F  C12  C3   C  0  1  N  N  N  -4.311  -14.526  10.663   2.428   1.188  -1.328  C12  05F   3  
05F  C13  C4   C  0  1  N  N  N  -3.080  -14.304   9.692   1.304   2.017  -0.703  C13  05F   4  
05F  C01  C5   C  0  1  N  N  N  -2.079  -15.846  13.717   3.396   0.372   1.866  C01  05F   5  
05F  C02  C6   C  0  1  Y  N  N  -3.293  -15.937  14.633   4.689  -0.296   1.472  C02  05F   6  
05F  C03  C7   C  0  1  Y  N  N  -3.098  -16.643  15.814   5.686  -0.450   2.387  C03  05F   7  
05F  C04  C8   C  0  1  Y  N  N  -4.134  -16.807  16.745   6.887  -1.065   2.040  C04  05F   8  
05F  C05  C9   C  0  1  Y  N  N  -5.393  -16.262  16.496   7.098  -1.528   0.778  C05  05F   9  
05F  C06  C10  C  0  1  Y  N  N  -5.606  -15.539  15.284   6.092  -1.387  -0.192  C06  05F  10  
05F  C07  C11  C  0  1  Y  N  N  -6.906  -15.002  15.082   6.275  -1.854  -1.505  C07  05F  11  
05F  C08  C12  C  0  1  Y  N  N  -7.207  -14.281  13.936   5.283  -1.703  -2.425  C08  05F  12  
05F  C09  C13  C  0  1  Y  N  N  -6.212  -14.093  12.985   4.079  -1.090  -2.091  C09  05F  13  
05F  C15  C14  C  0  1  Y  N  N  -2.491  -12.479  11.292   0.227  -0.234  -0.366  C15  05F  14  
05F  C16  C15  C  0  1  N  N  N  -3.535  -12.926  12.270   1.532  -0.938  -0.623  C16  05F  15  
05F  C18  C16  C  0  1  Y  N  N  -0.855  -10.857  10.976  -2.023  -0.378   0.130  C18  05F  16  
05F  C20  C17  C  0  1  N  N  N   0.690   -9.015  10.489  -2.894  -2.566   0.428  C20  05F  17  
05F  C21  C18  C  0  1  N  N  S   0.987   -7.572  11.045  -4.214  -3.269   0.750  C21  05F  18  
05F  C22  C19  C  0  1  N  N  N   1.744   -7.656  12.396  -3.981  -4.788   0.886  C22  05F  19  
05F  C23  C20  C  0  1  N  N  N   1.189   -6.804  13.151  -5.248  -5.396   0.228  C23  05F  20  
05F  C24  C21  C  0  1  N  N  N  -0.344   -6.697  12.632  -5.517  -4.391  -0.920  C24  05F  21  
05F  C26  C22  C  0  1  N  N  N  -0.271   -5.744  10.814  -6.372  -2.364   0.109  C26  05F  22  
05F  C28  C23  C  0  1  Y  N  N  -1.181  -12.481   9.282  -1.126   1.721  -0.166  C28  05F  23  
05F  C30  C24  C  0  1  N  N  R  -0.217  -14.178   7.913  -1.710   3.622   1.121  C30  05F  24  
05F  C31  C25  C  0  1  N  N  N   1.213  -13.738   8.239  -3.211   3.256   1.194  C31  05F  25  
05F  C32  C26  C  0  1  N  N  N   1.252  -12.397   7.448  -3.666   3.167  -0.278  C32  05F  26  
05F  C33  C27  C  0  1  N  N  S  -0.237  -12.211   7.116  -2.396   3.489  -1.101  C33  05F  27  
05F  C34  C28  C  0  1  N  N  N  -0.646  -12.475   5.716  -2.324   5.016  -1.268  C34  05F  28  
05F  C36  C29  C  0  1  N  N  N  -0.447  -14.951   6.658  -1.608   5.155   1.051  C36  05F  29  
05F  C37  C30  C  0  1  Y  N  N  -4.604  -15.362  14.352   4.871  -0.761   0.161  C37  05F  30  
05F  N11  N1   N  0  1  N  N  N  -4.003  -14.279  12.090   2.653  -0.002  -0.491  N11  05F  31  
05F  N17  N2   N  0  1  Y  N  N  -1.800  -11.366  11.744  -0.855  -0.956  -0.094  N17  05F  32  
05F  N25  N3   N  0  1  N  N  N  -0.301   -6.819  11.350  -5.170  -3.070  -0.355  N25  05F  33  
05F  N27  N4   N  0  1  Y  N  N  -0.548  -11.394   9.774  -2.164   0.937   0.101  N27  05F  34  
05F  N29  N5   N  0  1  N  N  N  -0.749  -13.029   7.934  -1.275   3.098  -0.202  N29  05F  35  
05F  N35  N6   N  0  1  N  N  N  -0.330  -14.012   5.345  -2.549   5.651   0.037  N35  05F  36  
05F  O19  O1   O  0  1  N  N  N  -0.132   -9.688  11.457  -3.100  -1.152   0.402  O19  05F  37  
05F  H1   H1   H  0  1  N  N  N  -5.118  -13.843  10.360   2.140   0.879  -2.332  H1   05F  38  
05F  H2   H2   H  0  1  N  N  N  -4.652  -15.567  10.558   3.342   1.780  -1.375  H2   05F  39  
05F  H3   H3   H  0  1  N  N  N  -3.455  -14.153   8.669   1.007   2.804  -1.396  H3   05F  40  
05F  H4   H4   H  0  1  N  N  N  -2.438  -15.197   9.719   1.660   2.468   0.224  H4   05F  41  
05F  H5   H5   H  0  1  N  N  N  -1.496  -14.947  13.968   3.424   1.421   1.570  H5   05F  42  
05F  H6   H6   H  0  1  N  N  N  -1.451  -16.739  13.851   2.564  -0.124   1.367  H6   05F  43  
05F  H7   H7   H  0  1  N  N  N  -2.413  -15.786  12.671   3.266   0.302   2.946  H7   05F  44  
05F  H8   H8   H  0  1  N  N  N  -2.129  -17.074  16.019   5.543  -0.091   3.395  H8   05F  45  
05F  H9   H9   H  0  1  N  N  N  -3.956  -17.357  17.657   7.662  -1.174   2.784  H9   05F  46  
05F  H10  H10  H  0  1  N  N  N  -6.195  -16.385  17.209   8.035  -2.002   0.524  H10  05F  47  
05F  H11  H11  H  0  1  N  N  N  -7.669  -15.157  15.830   7.202  -2.332  -1.784  H11  05F  48  
05F  H12  H12  H  0  1  N  N  N  -8.196  -13.874  13.786   5.433  -2.066  -3.432  H12  05F  49  
05F  H13  H13  H  0  1  N  N  N  -6.436  -13.524  12.094   3.308  -0.984  -2.839  H13  05F  50  
05F  H14  H14  H  0  1  N  N  N  -3.112  -12.844  13.282   1.652  -1.748   0.097  H14  05F  51  
05F  H15  H15  H  0  1  N  N  N  -4.399  -12.251  12.178   1.526  -1.350  -1.632  H15  05F  52  
05F  H16  H16  H  0  1  N  N  N   0.159   -8.946   9.528  -2.156  -2.811   1.193  H16  05F  53  
05F  H17  H17  H  0  1  N  N  N   1.632   -9.565  10.348  -2.533  -2.899  -0.545  H17  05F  54  
05F  H18  H18  H  0  1  N  N  N   1.590   -7.013  10.314  -4.630  -2.871   1.676  H18  05F  55  
05F  H19  H19  H  0  1  N  N  N   1.654   -8.665  12.824  -3.084  -5.090   0.345  H19  05F  56  
05F  H20  H20  H  0  1  N  N  N   2.807   -7.410  12.256  -3.916  -5.076   1.935  H20  05F  57  
05F  H21  H21  H  0  1  N  N  N   1.218   -7.142  14.198  -5.044  -6.392  -0.165  H21  05F  58  
05F  H22  H22  H  0  1  N  N  N   1.692   -5.830  13.066  -6.081  -5.418   0.931  H22  05F  59  
05F  H23  H23  H  0  1  N  N  N  -0.772   -5.722  12.908  -4.883  -4.616  -1.777  H23  05F  60  
05F  H24  H24  H  0  1  N  N  N  -0.952   -7.502  13.071  -6.568  -4.418  -1.209  H24  05F  61  
05F  H25  H25  H  0  1  N  N  N  -1.201   -5.198  11.033  -6.090  -1.389   0.507  H25  05F  62  
05F  H26  H26  H  0  1  N  N  N   0.588   -5.170  11.191  -7.060  -2.231  -0.725  H26  05F  63  
05F  H27  H27  H  0  1  N  N  N  -0.173   -5.879   9.727  -6.858  -2.948   0.891  H27  05F  64  
05F  H28  H28  H  0  1  N  N  N  -0.570  -14.792   8.755  -1.138   3.197   1.946  H28  05F  65  
05F  H29  H29  H  0  1  N  N  N   1.959  -14.456   7.867  -3.344   2.295   1.691  H29  05F  66  
05F  H30  H30  H  0  1  N  N  N   1.359  -13.583   9.318  -3.767   4.033   1.719  H30  05F  67  
05F  H31  H31  H  0  1  N  N  N   1.862  -12.483   6.537  -4.022   2.163  -0.506  H31  05F  68  
05F  H32  H32  H  0  1  N  N  N   1.634  -11.573   8.068  -4.446   3.901  -0.479  H32  05F  69  
05F  H33  H33  H  0  1  N  N  N  -0.505  -11.173   7.363  -2.371   2.957  -2.052  H33  05F  70  
05F  H34  H34  H  0  1  N  N  N  -0.087  -11.812   5.039  -1.340   5.295  -1.645  H34  05F  71  
05F  H35  H35  H  0  1  N  N  N  -1.724  -12.286   5.607  -3.090   5.342  -1.972  H35  05F  72  
05F  H36  H36  H  0  1  N  N  N  -1.454  -15.393   6.691  -1.859   5.582   2.022  H36  05F  73  
05F  H37  H37  H  0  1  N  N  N   0.303  -15.753   6.591  -0.592   5.441   0.779  H37  05F  74  
05F  H39  H39  H  0  1  N  N  N  -0.985  -14.325   4.657  -2.505   6.656  -0.037  H39  05F  75  
#   #
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
05F  N35  C34  SING  N  N   1  
05F  N35  C36  SING  N  N   2  
05F  C34  C33  SING  N  N   3  
05F  C36  C30  SING  N  N   4  
05F  C33  C32  SING  N  N   5  
05F  C33  N29  SING  N  N   6  
05F  C32  C31  SING  N  N   7  
05F  C30  N29  SING  N  N   8  
05F  C30  C31  SING  N  N   9  
05F  N29  C28  SING  N  N  10  
05F  C28  N27  DOUB  Y  N  11  
05F  C28  C14  SING  Y  N  12  
05F  C13  C14  SING  N  N  13  
05F  C13  C12  SING  N  N  14  
05F  N27  C18  SING  Y  N  15  
05F  C14  C15  DOUB  Y  N  16  
05F  C20  C21  SING  N  N  17  
05F  C20  O19  SING  N  N  18  
05F  C12  N11  SING  N  N  19  
05F  C26  N25  SING  N  N  20  
05F  C18  O19  SING  N  N  21  
05F  C18  N17  DOUB  Y  N  22  
05F  C21  N25  SING  N  N  23  
05F  C21  C22  SING  N  N  24  
05F  C15  N17  SING  Y  N  25  
05F  C15  C16  SING  N  N  26  
05F  N25  C24  SING  N  N  27  
05F  N11  C16  SING  N  N  28  
05F  N11  C10  SING  N  N  29  
05F  C22  C23  SING  N  N  30  
05F  C24  C23  SING  N  N  31  
05F  C09  C10  DOUB  Y  N  32  
05F  C09  C08  SING  Y  N  33  
05F  C10  C37  SING  Y  N  34  
05F  C01  C02  SING  N  N  35  
05F  C08  C07  DOUB  Y  N  36  
05F  C37  C02  DOUB  Y  N  37  
05F  C37  C06  SING  Y  N  38  
05F  C02  C03  SING  Y  N  39  
05F  C07  C06  SING  Y  N  40  
05F  C06  C05  DOUB  Y  N  41  
05F  C03  C04  DOUB  Y  N  42  
05F  C05  C04  SING  Y  N  43  
05F  C12  H1   SING  N  N  44  
05F  C12  H2   SING  N  N  45  
05F  C13  H3   SING  N  N  46  
05F  C13  H4   SING  N  N  47  
05F  C01  H5   SING  N  N  48  
05F  C01  H6   SING  N  N  49  
05F  C01  H7   SING  N  N  50  
05F  C03  H8   SING  N  N  51  
05F  C04  H9   SING  N  N  52  
05F  C05  H10  SING  N  N  53  
05F  C07  H11  SING  N  N  54  
05F  C08  H12  SING  N  N  55  
05F  C09  H13  SING  N  N  56  
05F  C16  H14  SING  N  N  57  
05F  C16  H15  SING  N  N  58  
05F  C20  H16  SING  N  N  59  
05F  C20  H17  SING  N  N  60  
05F  C21  H18  SING  N  N  61  
05F  C22  H19  SING  N  N  62  
05F  C22  H20  SING  N  N  63  
05F  C23  H21  SING  N  N  64  
05F  C23  H22  SING  N  N  65  
05F  C24  H23  SING  N  N  66  
05F  C24  H24  SING  N  N  67  
05F  C26  H25  SING  N  N  68  
05F  C26  H26  SING  N  N  69  
05F  C26  H27  SING  N  N  70  
05F  C30  H28  SING  N  N  71  
05F  C31  H29  SING  N  N  72  
05F  C31  H30  SING  N  N  73  
05F  C32  H31  SING  N  N  74  
05F  C32  H32  SING  N  N  75  
05F  C33  H33  SING  N  N  76  
05F  C34  H34  SING  N  N  77  
05F  C34  H35  SING  N  N  78  
05F  C36  H36  SING  N  N  79  
05F  C36  H37  SING  N  N  80  
05F  N35  H39  SING  N  N  81  
#   #
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
05F  InChI             InChI                 1.03   "InChI=1S/C30H38N6O/c1-20-6-3-7-21-8-4-10-27(28(20)21)35-15-13-25-26(18-35)32-30(37-19-24-9-5-14-34(24)2)33-29(25)36-22-11-12-23(36)17-31-16-22/h3-4,6-8,10,22-24,31H,5,9,11-19H2,1-2H3/t22-,23+,24-/m0/s1"  
05F  InChIKey          InChI                 1.03   PDTKGMUEAPACDB-VXNXHJTFSA-N  
05F  SMILES_CANONICAL  CACTVS                3.385  "CN1CCC[C@H]1COc2nc3CN(CCc3c(n2)N4[C@@H]5CC[C@H]4CNC5)c6cccc7cccc(C)c67"  
05F  SMILES            CACTVS                3.385  "CN1CCC[CH]1COc2nc3CN(CCc3c(n2)N4[CH]5CC[CH]4CNC5)c6cccc7cccc(C)c67"  
05F  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cccc2c1c(ccc2)N3CCc4c(nc(nc4N5[C@@H]6CC[C@H]5CNC6)OC[C@@H]7CCCN7C)C3"  
05F  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cccc2c1c(ccc2)N3CCc4c(nc(nc4N5C6CCC5CNC6)OCC7CCCN7C)C3"  
#
_pdbx_chem_comp_identifier.comp_id          05F
_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       "4-[(1~{R},5~{S})-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
05F  "Create component"  2021-06-01  PDBJ  
05F  "Initial release"   2021-12-29  RCSB  
##
