data_A0E
#

_chem_comp.id                                   A0E
_chem_comp.name                                 "methyl N-[(2-{4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}phenyl)methyl]-beta-alaninate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H30 F N7 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-11-03
_chem_comp.pdbx_modified_date                   2022-05-13
_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                       519.571
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    A0E
_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       7SPS
_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
A0E  C4   C1   C  0  1  Y  N  N  93.118  16.451  213.947  -0.394  -1.980   0.851  C4   A0E   1  
A0E  C5   C2   C  0  1  Y  N  N  93.521  17.875  213.725   0.828  -1.495   0.346  C5   A0E   2  
A0E  C6   C3   C  0  1  Y  N  N  93.863  18.290  212.512   1.962  -2.326   0.433  C6   A0E   3  
A0E  N1   N1   N  0  1  Y  N  N  93.847  17.362  211.398   1.835  -3.531   0.985  N1   A0E   4  
A0E  N3   N2   N  0  1  Y  N  N  93.104  15.619  212.948  -0.417  -3.194   1.389  N3   A0E   5  
A0E  C2   C4   C  0  1  Y  N  N  93.484  16.078  211.598   0.672  -3.940   1.442  C2   A0E   6  
A0E  CAA  C5   C  0  1  Y  N  N  88.554  15.786  218.154  -6.443  -0.232  -0.845  CAA  A0E   7  
A0E  CAB  C6   C  0  1  Y  N  N  87.228  16.364  218.570  -7.588   0.543  -0.901  CAB  A0E   8  
A0E  CAC  C7   C  0  1  Y  N  N  86.957  17.669  218.342  -7.655   1.732  -0.196  CAC  A0E   9  
A0E  CAD  C8   C  0  1  Y  N  N  88.001  18.562  217.658  -6.578   2.149   0.567  CAD  A0E  10  
A0E  CAE  C9   C  0  1  Y  N  N  89.195  18.044  217.282  -5.430   1.379   0.627  CAE  A0E  11  
A0E  CAF  C10  C  0  1  Y  N  N  89.496  16.590  217.536  -5.359   0.184  -0.074  CAF  A0E  12  
A0E  CAI  C11  C  0  1  N  N  N  88.368  13.942  219.673  -7.527  -1.767  -2.303  CAI  A0E  13  
A0E  CAK  C12  C  0  1  N  N  N  91.996  16.679  217.523  -3.055   0.116  -0.599  CAK  A0E  14  
A0E  CAL  C13  C  0  1  N  N  N  93.044  16.809  216.401  -1.828  -0.799  -0.588  CAL  A0E  15  
A0E  CAN  C14  C  0  1  N  N  N  92.064  14.717  215.439  -2.683  -1.923   1.378  CAN  A0E  16  
A0E  CAO  C15  C  0  1  N  N  N  90.823  14.841  216.349  -3.911  -1.007   1.366  CAO  A0E  17  
A0E  CAV  C16  C  0  1  Y  N  N  93.668  19.193  214.672   1.241  -0.295  -0.273  CAV  A0E  18  
A0E  CAY  C17  C  0  1  Y  N  N  94.569  20.354  211.562   4.319  -2.079  -0.242  CAY  A0E  19  
A0E  CAZ  C18  C  0  1  Y  N  N  93.709  21.566  211.078   5.280  -1.264  -0.827  CAZ  A0E  20  
A0E  CBA  C19  C  0  1  Y  N  N  94.104  22.288  210.009   6.582  -1.711  -0.946  CBA  A0E  21  
A0E  CBB  C20  C  0  1  Y  N  N  95.384  21.921  209.277   6.927  -2.969  -0.486  CBB  A0E  22  
A0E  CBC  C21  C  0  1  Y  N  N  96.140  20.853  209.704   5.972  -3.782   0.097  CBC  A0E  23  
A0E  CBD  C22  C  0  1  Y  N  N  95.695  20.034  210.916   4.671  -3.338   0.225  CBD  A0E  24  
A0E  CBE  C23  C  0  1  N  N  N  92.397  21.941  211.831   4.904   0.106  -1.330  CBE  A0E  25  
A0E  CBG  C24  C  0  1  N  N  N  92.637  23.591  213.487   4.484   2.393  -0.655  CBG  A0E  26  
A0E  CBH  C25  C  0  1  N  N  N  91.933  24.881  213.925   4.437   3.339   0.546  CBH  A0E  27  
A0E  CBI  C26  C  0  1  N  N  N  92.259  26.006  212.930   4.063   4.723   0.081  CBI  A0E  28  
A0E  CBK  C27  C  0  1  N  N  N  92.999  28.053  213.930   3.596   7.031   0.449  CBK  A0E  29  
A0E  FAG  F1   F  0  1  N  N  N  87.732  19.853  217.432  -6.648   3.310   1.254  FAG  A0E  30  
A0E  NAJ  N3   N  0  1  N  N  N  90.779  16.032  217.133  -4.200  -0.597  -0.015  NAJ  A0E  31  
A0E  NAM  N4   N  0  1  N  N  N  92.747  16.003  215.265  -1.539  -1.210   0.793  NAM  A0E  32  
A0E  NAW  N5   N  0  1  Y  N  N  94.080  20.174  213.830   2.513  -0.384  -0.541  NAW  A0E  33  
A0E  NAX  N6   N  0  1  Y  N  N  94.155  19.588  212.693   2.999  -1.628  -0.119  NAX  A0E  34  
A0E  NBF  N7   N  0  1  N  N  N  92.378  23.352  212.088   4.849   1.044  -0.201  NBF  A0E  35  
A0E  OAH  O1   O  0  1  N  N  N  88.836  14.422  218.393  -6.377  -1.401  -1.538  OAH  A0E  36  
A0E  OBJ  O2   O  0  1  N  N  N  91.944  27.358  213.257   3.960   5.725   0.968  OBJ  A0E  37  
A0E  OBL  O3   O  0  1  N  N  N  92.725  25.734  211.825   3.855   4.931  -1.091  OBL  A0E  38  
A0E  H1   H1   H  0  1  N  N  N  93.472  15.386  210.769   0.606  -4.924   1.884  H1   A0E  39  
A0E  H2   H2   H  0  1  N  N  N  86.493  15.736  219.051  -8.430   0.220  -1.495  H2   A0E  40  
A0E  H3   H3   H  0  1  N  N  N  86.005  18.083  218.641  -8.550   2.335  -0.240  H3   A0E  41  
A0E  H4   H4   H  0  1  N  N  N  89.930  18.672  216.801  -4.592   1.704   1.226  H4   A0E  42  
A0E  H5   H5   H  0  1  N  N  N  88.625  12.878  219.782  -7.342  -2.717  -2.805  H5   A0E  43  
A0E  H6   H6   H  0  1  N  N  N  88.846  14.519  220.478  -8.387  -1.868  -1.641  H6   A0E  44  
A0E  H7   H7   H  0  1  N  N  N  87.276  14.064  219.733  -7.729  -0.997  -3.047  H7   A0E  45  
A0E  H8   H8   H  0  1  N  N  N  92.444  16.101  218.345  -2.846   1.011  -0.014  H8   A0E  46  
A0E  H9   H9   H  0  1  N  N  N  91.748  17.690  217.879  -3.288   0.399  -1.626  H9   A0E  47  
A0E  H10  H10  H  0  1  N  N  N  94.023  16.506  216.799  -2.027  -1.682  -1.196  H10  A0E  48  
A0E  H11  H11  H  0  1  N  N  N  93.088  17.861  216.082  -0.971  -0.263  -0.995  H11  A0E  49  
A0E  H12  H12  H  0  1  N  N  N  91.746  14.347  214.453  -2.450  -2.205   2.404  H12  A0E  50  
A0E  H13  H13  H  0  1  N  N  N  92.766  14.000  215.891  -2.892  -2.818   0.792  H13  A0E  51  
A0E  H14  H14  H  0  1  N  N  N  89.926  14.816  215.712  -4.768  -1.544   1.773  H14  A0E  52  
A0E  H15  H15  H  0  1  N  N  N  90.811  13.979  217.033  -3.712  -0.125   1.974  H15  A0E  53  
A0E  H16  H16  H  0  1  N  N  N  93.480  19.269  215.733   0.608   0.553  -0.489  H16  A0E  54  
A0E  H17  H17  H  0  1  N  N  N  93.511  23.126  209.674   7.330  -1.079  -1.401  H17  A0E  55  
A0E  H18  H18  H  0  1  N  N  N  95.701  22.499  208.421   7.944  -3.318  -0.585  H18  A0E  56  
A0E  H19  H19  H  0  1  N  N  N  97.049  20.593  209.182   6.246  -4.763   0.455  H19  A0E  57  
A0E  H20  H20  H  0  1  N  N  N  96.290  19.197  211.250   3.925  -3.973   0.680  H20  A0E  58  
A0E  H21  H21  H  0  1  N  N  N  91.529  21.670  211.212   5.649   0.446  -2.049  H21  A0E  59  
A0E  H22  H22  H  0  1  N  N  N  92.353  21.394  212.785   3.928   0.060  -1.812  H22  A0E  60  
A0E  H23  H23  H  0  1  N  N  N  92.256  22.746  214.080   3.505   2.363  -1.133  H23  A0E  61  
A0E  H24  H24  H  0  1  N  N  N  93.721  23.692  213.647   5.227   2.749  -1.369  H24  A0E  62  
A0E  H25  H25  H  0  1  N  N  N  92.282  25.167  214.928   3.695   2.983   1.261  H25  A0E  63  
A0E  H26  H26  H  0  1  N  N  N  90.846  24.716  213.948   5.416   3.369   1.024  H26  A0E  64  
A0E  H27  H27  H  0  1  N  N  N  92.680  29.083  214.147   3.548   7.747   1.269  H27  A0E  65  
A0E  H28  H28  H  0  1  N  N  N  93.235  27.537  214.872   4.344   7.356  -0.275  H28  A0E  66  
A0E  H29  H29  H  0  1  N  N  N  93.892  28.073  213.289   2.623   6.970  -0.038  H29  A0E  67  
A0E  H30  H30  H  0  1  N  N  N  93.082  23.800  211.538   4.212   0.717   0.510  H30  A0E  68  
#   #
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
A0E  CBB  CBC  DOUB  Y  N   1  
A0E  CBB  CBA  SING  Y  N   2  
A0E  CBC  CBD  SING  Y  N   3  
A0E  CBA  CAZ  DOUB  Y  N   4  
A0E  CBD  CAY  DOUB  Y  N   5  
A0E  CAZ  CAY  SING  Y  N   6  
A0E  CAZ  CBE  SING  N  N   7  
A0E  N1   C2   DOUB  Y  N   8  
A0E  N1   C6   SING  Y  N   9  
A0E  CAY  NAX  SING  N  N  10  
A0E  C2   N3   SING  Y  N  11  
A0E  OBL  CBI  DOUB  N  N  12  
A0E  CBE  NBF  SING  N  N  13  
A0E  NBF  CBG  SING  N  N  14  
A0E  C6   NAX  SING  Y  N  15  
A0E  C6   C5   DOUB  Y  N  16  
A0E  NAX  NAW  SING  Y  N  17  
A0E  CBI  OBJ  SING  N  N  18  
A0E  CBI  CBH  SING  N  N  19  
A0E  N3   C4   DOUB  Y  N  20  
A0E  OBJ  CBK  SING  N  N  21  
A0E  CBG  CBH  SING  N  N  22  
A0E  C5   C4   SING  Y  N  23  
A0E  C5   CAV  SING  Y  N  24  
A0E  NAW  CAV  DOUB  Y  N  25  
A0E  C4   NAM  SING  N  N  26  
A0E  NAM  CAN  SING  N  N  27  
A0E  NAM  CAL  SING  N  N  28  
A0E  CAN  CAO  SING  N  N  29  
A0E  CAO  NAJ  SING  N  N  30  
A0E  CAL  CAK  SING  N  N  31  
A0E  NAJ  CAK  SING  N  N  32  
A0E  NAJ  CAF  SING  N  N  33  
A0E  CAE  CAF  DOUB  Y  N  34  
A0E  CAE  CAD  SING  Y  N  35  
A0E  FAG  CAD  SING  N  N  36  
A0E  CAF  CAA  SING  Y  N  37  
A0E  CAD  CAC  DOUB  Y  N  38  
A0E  CAA  OAH  SING  N  N  39  
A0E  CAA  CAB  DOUB  Y  N  40  
A0E  CAC  CAB  SING  Y  N  41  
A0E  OAH  CAI  SING  N  N  42  
A0E  C2   H1   SING  N  N  43  
A0E  CAB  H2   SING  N  N  44  
A0E  CAC  H3   SING  N  N  45  
A0E  CAE  H4   SING  N  N  46  
A0E  CAI  H5   SING  N  N  47  
A0E  CAI  H6   SING  N  N  48  
A0E  CAI  H7   SING  N  N  49  
A0E  CAK  H8   SING  N  N  50  
A0E  CAK  H9   SING  N  N  51  
A0E  CAL  H10  SING  N  N  52  
A0E  CAL  H11  SING  N  N  53  
A0E  CAN  H12  SING  N  N  54  
A0E  CAN  H13  SING  N  N  55  
A0E  CAO  H14  SING  N  N  56  
A0E  CAO  H15  SING  N  N  57  
A0E  CAV  H16  SING  N  N  58  
A0E  CBA  H17  SING  N  N  59  
A0E  CBB  H18  SING  N  N  60  
A0E  CBC  H19  SING  N  N  61  
A0E  CBD  H20  SING  N  N  62  
A0E  CBE  H21  SING  N  N  63  
A0E  CBE  H22  SING  N  N  64  
A0E  CBG  H23  SING  N  N  65  
A0E  CBG  H24  SING  N  N  66  
A0E  CBH  H25  SING  N  N  67  
A0E  CBH  H26  SING  N  N  68  
A0E  CBK  H27  SING  N  N  69  
A0E  CBK  H28  SING  N  N  70  
A0E  CBK  H29  SING  N  N  71  
A0E  NBF  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
A0E  SMILES            ACDLabs               12.01  "Fc1cc(c(OC)cc1)N1CCN(CC1)c1ncnc2c1cnn2c1ccccc1CNCCC(=O)OC"  
A0E  InChI             InChI                 1.03   "InChI=1S/C27H30FN7O3/c1-37-24-8-7-20(28)15-23(24)33-11-13-34(14-12-33)26-21-17-32-35(27(21)31-18-30-26)22-6-4-3-5-19(22)16-29-10-9-25(36)38-2/h3-8,15,17-18,29H,9-14,16H2,1-2H3"  
A0E  InChIKey          InChI                 1.03   PPQJOTCLVQMNEO-UHFFFAOYSA-N  
A0E  SMILES_CANONICAL  CACTVS                3.385  "COC(=O)CCNCc1ccccc1n2ncc3c(ncnc23)N4CCN(CC4)c5cc(F)ccc5OC"  
A0E  SMILES            CACTVS                3.385  "COC(=O)CCNCc1ccccc1n2ncc3c(ncnc23)N4CCN(CC4)c5cc(F)ccc5OC"  
A0E  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COc1ccc(cc1N2CCN(CC2)c3c4cnn(c4ncn3)c5ccccc5CNCCC(=O)OC)F"  
A0E  SMILES            "OpenEye OEToolkits"  2.0.7  "COc1ccc(cc1N2CCN(CC2)c3c4cnn(c4ncn3)c5ccccc5CNCCC(=O)OC)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
A0E  "SYSTEMATIC NAME"  ACDLabs               12.01  "methyl N-[(2-{4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}phenyl)methyl]-beta-alaninate"  
A0E  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "methyl 3-[[2-[4-[4-(5-fluoranyl-2-methoxy-phenyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]methylamino]propanoate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
A0E  "Create component"  2021-11-03  RCSB  
A0E  "Initial release"   2022-05-18  RCSB  
##
