data_7OE
#

_chem_comp.id                                   7OE
_chem_comp.name                                 "4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C33 H32 F2 N6 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-08-13
_chem_comp.pdbx_modified_date                   2021-12-17
_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                       566.644
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    7OE
_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       7RT5
_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
7OE  C15  C1   C  0  1  N  N  N   5.180   2.154  -20.723  -3.216  -2.482  -0.629  C15  7OE   1  
7OE  C14  C2   C  0  1  N  N  N   6.200   3.232  -21.078  -2.978  -2.410   0.894  C14  7OE   2  
7OE  C16  C3   C  0  1  Y  N  N  -2.182   3.833  -25.931   4.286   0.839  -2.565  C16  7OE   3  
7OE  C17  C4   C  0  1  Y  N  N  -3.514   4.071  -26.349   5.470   1.520  -2.823  C17  7OE   4  
7OE  C13  C5   C  0  1  N  N  N   5.980   3.352  -23.636  -1.273  -4.204   1.163  C13  7OE   5  
7OE  C12  C6   C  0  1  N  N  R   6.778   2.823  -22.436  -2.767  -3.879   1.329  C12  7OE   6  
7OE  C11  C7   C  0  1  N  N  S   5.218   1.169  -21.924  -3.124  -3.988  -0.973  C11  7OE   7  
7OE  C10  C8   C  0  1  N  N  N   4.248   1.604  -23.052  -1.648  -4.312  -1.256  C10  7OE   8  
7OE  C01  C9   C  0  1  Y  N  N   2.220   3.859  -23.606   0.390  -1.654  -0.513  C01  7OE   9  
7OE  C02  C10  C  0  1  Y  N  N   1.358   4.930  -23.309   0.333  -0.237  -0.572  C02  7OE  10  
7OE  C03  C11  C  0  1  Y  N  N   3.166   6.164  -22.612  -1.930  -0.336  -0.151  C03  7OE  11  
7OE  C04  C12  C  0  1  Y  N  N   3.609   4.043  -23.301  -0.810  -2.361  -0.257  C04  7OE  12  
7OE  C05  C13  C  0  1  Y  N  N   1.667   2.729  -24.269   1.615  -2.297  -0.712  C05  7OE  13  
7OE  C06  C14  C  0  1  Y  N  N  -0.523   3.580  -24.200   2.691  -0.260  -1.005  C06  7OE  14  
7OE  C07  C15  C  0  1  Y  N  N   0.020   4.730  -23.630   1.522   0.465  -0.826  C07  7OE  15  
7OE  C08  C16  C  0  1  Y  N  N  -1.921   3.578  -24.599   3.956   0.461  -1.274  C08  7OE  16  
7OE  C09  C17  C  0  1  N  N  N   5.040   7.502  -21.891  -3.069   1.743  -0.043  C09  7OE  17  
7OE  C18  C18  C  0  1  Y  N  N  -4.559   4.042  -25.472   6.335   1.833  -1.818  C18  7OE  18  
7OE  C19  C19  C  0  1  Y  N  N  -4.304   3.826  -24.123   6.038   1.468  -0.493  C19  7OE  19  
7OE  C20  C20  C  0  1  Y  N  N  -2.993   3.498  -23.677   4.840   0.769  -0.216  C20  7OE  20  
7OE  C21  C21  C  0  1  Y  N  N  -5.398   3.776  -23.228   6.916   1.783   0.560  C21  7OE  21  
7OE  C22  C22  C  0  1  Y  N  N  -5.222   3.496  -21.918   6.611   1.421   1.836  C22  7OE  22  
7OE  C23  C23  C  0  1  Y  N  N  -3.916   3.217  -21.501   5.434   0.738   2.128  C23  7OE  23  
7OE  C24  C24  C  0  1  Y  N  N  -2.807   3.177  -22.318   4.543   0.402   1.117  C24  7OE  24  
7OE  C25  C25  C  0  1  N  N  N   5.272   9.010  -21.767  -4.476   2.299   0.189  C25  7OE  25  
7OE  C26  C26  C  0  1  N  N  N   4.354   9.673  -20.710  -5.456   1.771  -0.878  C26  7OE  26  
7OE  C27  C27  C  0  1  N  N  N   3.844  10.932  -21.363  -5.524   2.938  -1.898  C27  7OE  27  
7OE  C28  C28  C  0  1  N  N  N   3.727  10.540  -22.816  -5.428   4.173  -0.968  C28  7OE  28  
7OE  C29  C29  C  0  1  N  N  N   6.093  10.488  -23.522  -4.935   4.329   1.409  C29  7OE  29  
7OE  C30  C30  C  0  1  N  N  N   7.252   9.717  -22.962  -5.772   3.172   2.041  C30  7OE  30  
7OE  C31  C31  C  0  1  N  N  N   6.778   9.232  -21.544  -4.996   1.909   1.587  C31  7OE  31  
7OE  C32  C32  C  0  1  N  N  N  -1.561   2.787  -21.666   3.330  -0.296   1.423  C32  7OE  32  
7OE  C33  C33  C  0  1  N  N  N  -0.548   2.464  -21.125   2.336  -0.868   1.674  C33  7OE  33  
7OE  F01  F1   F  0  1  N  N  N  -0.815   5.788  -23.237   1.529   1.815  -0.883  F01  7OE  34  
7OE  F23  F2   F  0  1  N  N  N  -3.762   2.942  -20.158   5.160   0.391   3.405  F23  7OE  35  
7OE  N01  N1   N  0  1  Y  N  N   1.864   6.100  -22.793  -0.843   0.373  -0.386  N01  7OE  36  
7OE  N02  N2   N  0  1  Y  N  N   4.087   5.204  -22.854  -1.924  -1.663  -0.086  N02  7OE  37  
7OE  N03  N3   N  0  1  Y  N  N   0.364   2.649  -24.578   2.698  -1.594  -0.952  N03  7OE  38  
7OE  N04  N4   N  0  1  N  N  N   4.549   3.035  -23.483  -0.819  -3.737  -0.188  N04  7OE  39  
7OE  N05  N5   N  0  1  N  N  N   6.610   1.316  -22.413  -3.498  -4.669   0.300  N05  7OE  40  
7OE  N06  N6   N  0  1  N  N  N   4.944   9.680  -23.064  -4.477   3.776   0.116  N06  7OE  41  
7OE  O01  O1   O  0  1  N  N  N   3.618   7.339  -22.208  -3.102   0.317   0.033  O01  7OE  42  
7OE  H1   H1   H  0  1  N  N  N   4.177   2.591  -20.610  -4.204  -2.095  -0.878  H1   7OE  43  
7OE  H2   H2   H  0  1  N  N  N   5.464   1.642  -19.792  -2.445  -1.924  -1.161  H2   7OE  44  
7OE  H3   H3   H  0  1  N  N  N   6.995   3.273  -20.319  -2.090  -1.818   1.112  H3   7OE  45  
7OE  H4   H4   H  0  1  N  N  N   5.711   4.215  -21.149  -3.849  -1.986   1.394  H4   7OE  46  
7OE  H5   H5   H  0  1  N  N  N  -1.376   3.851  -26.649   3.615   0.606  -3.379  H5   7OE  47  
7OE  H6   H6   H  0  1  N  N  N  -3.708   4.281  -27.390   5.708   1.805  -3.837  H6   7OE  48  
7OE  H7   H7   H  0  1  N  N  N   6.358   2.884  -24.557  -0.700  -3.692   1.937  H7   7OE  49  
7OE  H8   H8   H  0  1  N  N  N   6.104   4.443  -23.701  -1.121  -5.280   1.246  H8   7OE  50  
7OE  H9   H9   H  0  1  N  N  N   7.839   3.104  -22.514  -3.124  -4.080   2.339  H9   7OE  51  
7OE  H10  H10  H  0  1  N  N  N   5.004   0.141  -21.596  -3.775  -4.265  -1.802  H10  7OE  52  
7OE  H11  H11  H  0  1  N  N  N   3.213   1.546  -22.684  -1.510  -5.393  -1.283  H11  7OE  53  
7OE  H12  H12  H  0  1  N  N  N   4.369   0.932  -23.914  -1.358  -3.883  -2.216  H12  7OE  54  
7OE  H13  H13  H  0  1  N  N  N   2.317   1.908  -24.532   1.671  -3.374  -0.670  H13  7OE  55  
7OE  H14  H14  H  0  1  N  N  N   5.281   6.999  -20.943  -2.716   2.047  -1.029  H14  7OE  56  
7OE  H15  H15  H  0  1  N  N  N   5.662   7.084  -22.696  -2.395   2.132   0.720  H15  7OE  57  
7OE  H16  H16  H  0  1  N  N  N  -5.571   4.185  -25.822   7.249   2.363  -2.039  H16  7OE  58  
7OE  H17  H17  H  0  1  N  N  N  -6.394   3.965  -23.599   7.835   2.312   0.355  H17  7OE  59  
7OE  H18  H18  H  0  1  N  N  N  -6.051   3.488  -21.225   7.294   1.668   2.636  H18  7OE  60  
7OE  H19  H19  H  0  1  N  N  N   3.518   9.006  -20.453  -5.064   0.870  -1.349  H19  7OE  61  
7OE  H20  H20  H  0  1  N  N  N   4.924   9.914  -19.801  -6.436   1.581  -0.440  H20  7OE  62  
7OE  H21  H21  H  0  1  N  N  N   4.556  11.760  -21.233  -4.681   2.903  -2.589  H21  7OE  63  
7OE  H22  H22  H  0  1  N  N  N   2.866  11.222  -20.952  -6.470   2.929  -2.440  H22  7OE  64  
7OE  H23  H23  H  0  1  N  N  N   3.739  11.430  -23.463  -5.042   5.032  -1.517  H23  7OE  65  
7OE  H24  H24  H  0  1  N  N  N   2.803   9.970  -22.994  -6.404   4.403  -0.542  H24  7OE  66  
7OE  H25  H25  H  0  1  N  N  N   6.137  10.536  -24.620  -5.535   5.225   1.248  H25  7OE  67  
7OE  H26  H26  H  0  1  N  N  N   6.055  11.508  -23.112  -4.082   4.552   2.050  H26  7OE  68  
7OE  H27  H27  H  0  1  N  N  N   7.489   8.856  -23.605  -5.810   3.265   3.126  H27  7OE  69  
7OE  H28  H28  H  0  1  N  N  N   8.138  10.363  -22.872  -6.777   3.142   1.619  H28  7OE  70  
7OE  H29  H29  H  0  1  N  N  N   7.281   8.298  -21.253  -5.662   1.049   1.523  H29  7OE  71  
7OE  H30  H30  H  0  1  N  N  N   6.959  10.000  -20.778  -4.165   1.704   2.263  H30  7OE  72  
7OE  H31  H31  H  0  1  N  N  N   0.352   2.177  -20.644   1.447  -1.379   1.898  H31  7OE  73  
7OE  H32  H32  H  0  1  N  N  N   6.717   0.924  -23.327  -3.194  -5.631   0.298  H32  7OE  74  
#   #
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
7OE  C17  C16  DOUB  Y  N   1  
7OE  C17  C18  SING  Y  N   2  
7OE  C16  C08  SING  Y  N   3  
7OE  C18  C19  DOUB  Y  N   4  
7OE  C08  C06  SING  N  N   5  
7OE  C08  C20  DOUB  Y  N   6  
7OE  N03  C05  DOUB  Y  N   7  
7OE  N03  C06  SING  Y  N   8  
7OE  C05  C01  SING  Y  N   9  
7OE  C06  C07  DOUB  Y  N  10  
7OE  C19  C20  SING  Y  N  11  
7OE  C19  C21  SING  Y  N  12  
7OE  C20  C24  SING  Y  N  13  
7OE  C13  N04  SING  N  N  14  
7OE  C13  C12  SING  N  N  15  
7OE  C07  C02  SING  Y  N  16  
7OE  C07  F01  SING  N  N  17  
7OE  C01  C02  DOUB  Y  N  18  
7OE  C01  C04  SING  Y  N  19  
7OE  C29  N06  SING  N  N  20  
7OE  C29  C30  SING  N  N  21  
7OE  N04  C04  SING  N  N  22  
7OE  N04  C10  SING  N  N  23  
7OE  C02  N01  SING  Y  N  24  
7OE  C04  N02  DOUB  Y  N  25  
7OE  C21  C22  DOUB  Y  N  26  
7OE  N06  C28  SING  N  N  27  
7OE  N06  C25  SING  N  N  28  
7OE  C10  C11  SING  N  N  29  
7OE  C30  C31  SING  N  N  30  
7OE  N02  C03  SING  Y  N  31  
7OE  C28  C27  SING  N  N  32  
7OE  N01  C03  DOUB  Y  N  33  
7OE  C03  O01  SING  N  N  34  
7OE  C12  N05  SING  N  N  35  
7OE  C12  C14  SING  N  N  36  
7OE  N05  C11  SING  N  N  37  
7OE  C24  C32  SING  N  N  38  
7OE  C24  C23  DOUB  Y  N  39  
7OE  O01  C09  SING  N  N  40  
7OE  C11  C15  SING  N  N  41  
7OE  C22  C23  SING  Y  N  42  
7OE  C09  C25  SING  N  N  43  
7OE  C25  C31  SING  N  N  44  
7OE  C25  C26  SING  N  N  45  
7OE  C32  C33  TRIP  N  N  46  
7OE  C23  F23  SING  N  N  47  
7OE  C27  C26  SING  N  N  48  
7OE  C14  C15  SING  N  N  49  
7OE  C15  H1   SING  N  N  50  
7OE  C15  H2   SING  N  N  51  
7OE  C14  H3   SING  N  N  52  
7OE  C14  H4   SING  N  N  53  
7OE  C16  H5   SING  N  N  54  
7OE  C17  H6   SING  N  N  55  
7OE  C13  H7   SING  N  N  56  
7OE  C13  H8   SING  N  N  57  
7OE  C12  H9   SING  N  N  58  
7OE  C11  H10  SING  N  N  59  
7OE  C10  H11  SING  N  N  60  
7OE  C10  H12  SING  N  N  61  
7OE  C05  H13  SING  N  N  62  
7OE  C09  H14  SING  N  N  63  
7OE  C09  H15  SING  N  N  64  
7OE  C18  H16  SING  N  N  65  
7OE  C21  H17  SING  N  N  66  
7OE  C22  H18  SING  N  N  67  
7OE  C26  H19  SING  N  N  68  
7OE  C26  H20  SING  N  N  69  
7OE  C27  H21  SING  N  N  70  
7OE  C27  H22  SING  N  N  71  
7OE  C28  H23  SING  N  N  72  
7OE  C28  H24  SING  N  N  73  
7OE  C29  H25  SING  N  N  74  
7OE  C29  H26  SING  N  N  75  
7OE  C30  H27  SING  N  N  76  
7OE  C30  H28  SING  N  N  77  
7OE  C31  H29  SING  N  N  78  
7OE  C31  H30  SING  N  N  79  
7OE  C33  H31  SING  N  N  80  
7OE  N05  H32  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
7OE  SMILES            ACDLabs               12.01  "C#Cc1c2c(ccc1F)cccc2c1ncc2c(nc(nc2N2CC3CCC(N3)C2)OCC23CCCN3CCC2)c1F"  
7OE  InChI             InChI                 1.03   "InChI=1S/C33H32F2N6O/c1-2-23-26(34)11-8-20-6-3-7-24(27(20)23)29-28(35)30-25(16-36-29)31(40-17-21-9-10-22(18-40)37-21)39-32(38-30)42-19-33-12-4-14-41(33)15-5-13-33/h1,3,6-8,11,16,21-22,37H,4-5,9-10,12-15,17-19H2/t21-,22+"  
7OE  InChIKey          InChI                 1.03   ZTNYCXFMFVBHIY-SZPZYZBQSA-N  
7OE  SMILES_CANONICAL  CACTVS                3.385  "Fc1ccc2cccc(c3ncc4c(nc(OCC56CCCN5CCC6)nc4c3F)N7C[C@@H]8CC[C@H](C7)N8)c2c1C#C"  
7OE  SMILES            CACTVS                3.385  "Fc1ccc2cccc(c3ncc4c(nc(OCC56CCCN5CCC6)nc4c3F)N7C[CH]8CC[CH](C7)N8)c2c1C#C"  
7OE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C#Cc1c(ccc2c1c(ccc2)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CCC6)N7C[C@H]8CC[C@@H](C7)N8)F)F"  
7OE  SMILES            "OpenEye OEToolkits"  2.0.7  "C#Cc1c(ccc2c1c(ccc2)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CCC6)N7CC8CCC(C7)N8)F)F"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
7OE  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine"  
7OE  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoranyl-naphthalen-1-yl)-8-fluoranyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-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
7OE  "Create component"  2021-08-13  RCSB  
7OE  "Initial release"   2021-12-22  RCSB  
##
