data_799
#

_chem_comp.id                                   799
_chem_comp.name                                 "2-methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-1H-pyrazol-1-yl)propanamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H28 N8 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        taselisib
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2016-09-13
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       460.532
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    799
_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       5T8F
_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
799  C2   C1   C  0  1  N  N  N  42.764  19.238  36.739  -6.992   1.465  -1.159  C2   799   1  
799  C4   C2   C  0  1  N  N  N  42.622  17.942  35.980  -7.029   0.846   0.214  C4   799   2  
799  C5   C3   C  0  1  N  N  N  43.741  17.776  34.949  -7.103   1.951   1.270  C5   799   3  
799  C6   C4   C  0  1  N  N  N  42.780  16.800  36.989  -8.259  -0.057   0.333  C6   799   4  
799  C8   C5   C  0  1  Y  N  N  40.501  16.858  35.034  -4.560   0.430   0.120  C8   799   5  
799  C12  C6   C  0  1  Y  N  N  38.154  16.487  34.046  -2.249  -0.611   0.308  C12  799   6  
799  C16  C7   C  0  1  N  N  N  33.425  16.422  33.724   1.115  -3.752   0.095  C16  799   7  
799  C17  C8   C  0  1  N  N  N  32.767  15.445  32.764   1.706  -3.076  -1.145  C17  799   8  
799  C19  C9   C  0  1  Y  N  N  32.947  13.087  32.029   3.844  -1.728  -0.816  C19  799   9  
799  C23  C10  C  0  1  Y  N  N  35.976  14.874  33.137   0.496  -0.643  -0.022  C23  799  10  
799  C24  C11  C  0  1  Y  N  N  37.249  14.327  33.379  -0.228   0.475  -0.409  C24  799  11  
799  C32  C12  C  0  1  N  N  N  36.075   9.892  31.265   4.681   2.395   0.695  C32  799  12  
799  C33  C13  C  0  1  N  N  N  36.480   8.812  32.280   4.982   2.751   2.151  C33  799  13  
799  C34  C14  C  0  1  N  N  N  36.759   9.580  29.923   4.752   3.658  -0.165  C34  799  14  
799  N1   N1   N  0  1  N  N  N  41.820  19.577  37.661  -8.009   2.245  -1.574  N1   799  15  
799  O3   O1   O  0  1  N  N  N  43.714  19.992  36.533  -6.043   1.266  -1.888  O3   799  16  
799  N7   N2   N  0  1  Y  N  N  41.264  17.946  35.392  -5.817   0.051   0.424  N7   799  17  
799  C9   C15  C  0  1  Y  N  N  39.288  17.315  34.541  -3.725  -0.593   0.465  C9   799  18  
799  C10  C16  C  0  1  Y  N  N  39.322  18.738  34.620  -4.518  -1.627   0.998  C10  799  19  
799  N11  N3   N  0  1  Y  N  N  40.500  19.111  35.124  -5.765  -1.235   0.977  N11  799  20  
799  C13  C17  C  0  1  Y  N  N  36.880  17.046  33.819  -1.524  -1.733   0.707  C13  799  21  
799  C14  C18  C  0  1  Y  N  N  35.817  16.258  33.376  -0.153  -1.750   0.561  C14  799  22  
799  O15  O2   O  0  1  N  N  N  34.641  16.862  33.142   0.604  -2.779   1.005  O15  799  23  
799  N18  N4   N  0  1  Y  N  N  33.536  14.238  32.503   2.502  -1.914  -0.754  N18  799  24  
799  C20  C19  C  0  1  Y  N  N  33.916  12.128  31.869   4.090  -0.468  -0.351  C20  799  25  
799  N21  N5   N  0  1  Y  N  N  35.080  12.698  32.258   2.909   0.093  -0.010  N21  799  26  
799  C22  C20  C  0  1  Y  N  N  34.896  13.971  32.644   1.954  -0.761  -0.240  C22  799  27  
799  C25  C21  C  0  1  Y  N  N  38.319  15.106  33.825  -1.597   0.491  -0.245  C25  799  28  
799  C26  C22  C  0  1  Y  N  N  33.686  10.760  31.377   5.419   0.172  -0.240  C26  799  29  
799  N27  N6   N  0  1  Y  N  N  32.484  10.227  31.102   6.573  -0.371  -0.572  N27  799  30  
799  C28  C23  C  0  1  Y  N  N  32.674   8.947  30.686   7.559   0.491  -0.338  C28  799  31  
799  C29  C24  C  0  1  N  N  N  31.609   7.970  30.285   9.022   0.234  -0.592  C29  799  32  
799  N30  N7   N  0  1  Y  N  N  33.949   8.643  30.675   7.058   1.598   0.145  N30  799  33  
799  N31  N8   N  0  1  Y  N  N  34.626   9.809  31.116   5.666   1.422   0.216  N31  799  34  
799  H1   H1   H  0  1  N  N  N  44.715  17.783  35.460  -8.005   2.543   1.114  H1   799  35  
799  H2   H2   H  0  1  N  N  N  43.612  16.821  34.419  -7.130   1.503   2.264  H2   799  36  
799  H3   H3   H  0  1  N  N  N  43.700  18.605  34.227  -6.227   2.594   1.186  H3   799  37  
799  H4   H4   H  0  1  N  N  N  41.994  16.876  37.755  -8.206  -0.844  -0.419  H4   799  38  
799  H5   H5   H  0  1  N  N  N  42.692  15.835  36.468  -8.286  -0.505   1.327  H5   799  39  
799  H6   H6   H  0  1  N  N  N  43.768  16.869  37.469  -9.160   0.535   0.177  H6   799  40  
799  H7   H7   H  0  1  N  N  N  40.797  15.823  35.122  -4.267   1.372  -0.321  H7   799  41  
799  H8   H8   H  0  1  N  N  N  32.761  17.282  33.894   0.307  -4.418  -0.210  H8   799  42  
799  H9   H9   H  0  1  N  N  N  33.630  15.922  34.682   1.892  -4.334   0.590  H9   799  43  
799  H10  H10  H  0  1  N  N  N  32.605  15.962  31.807   2.340  -3.787  -1.676  H10  799  44  
799  H11  H11  H  0  1  N  N  N  31.797  15.148  33.189   0.897  -2.753  -1.801  H11  799  45  
799  H12  H12  H  0  1  N  N  N  31.896  12.960  31.818   4.577  -2.440  -1.165  H12  799  46  
799  H13  H13  H  0  1  N  N  N  37.404  13.271  33.215   0.279   1.330  -0.832  H13  799  47  
799  H14  H14  H  0  1  N  N  N  36.383  10.885  31.625   3.682   1.964   0.625  H14  799  48  
799  H15  H15  H  0  1  N  N  N  36.000   9.019  33.248   4.249   3.475   2.508  H15  799  49  
799  H16  H16  H  0  1  N  N  N  36.158   7.826  31.914   4.932   1.851   2.764  H16  799  50  
799  H17  H17  H  0  1  N  N  N  37.573   8.818  32.405   5.981   3.182   2.221  H17  799  51  
799  H18  H18  H  0  1  N  N  N  37.850   9.645  30.043   4.018   4.382   0.191  H18  799  52  
799  H19  H19  H  0  1  N  N  N  36.485   8.565  29.599   5.750   4.089  -0.096  H19  799  53  
799  H20  H20  H  0  1  N  N  N  36.430  10.307  29.166   4.537   3.404  -1.203  H20  799  54  
799  H21  H21  H  0  1  N  N  N  41.901  20.436  38.167  -8.766   2.408  -0.989  H21  799  55  
799  H22  H22  H  0  1  N  N  N  41.046  18.967  37.832  -7.985   2.644  -2.458  H22  799  56  
799  H23  H23  H  0  1  N  N  N  38.526  19.404  34.321  -4.159  -2.578   1.365  H23  799  57  
799  H24  H24  H  0  1  N  N  N  36.724  18.101  33.991  -2.034  -2.586   1.131  H24  799  58  
799  H25  H25  H  0  1  N  N  N  39.280  14.646  34.002  -2.165   1.359  -0.545  H25  799  59  
799  H26  H26  H  0  1  N  N  N  32.075   7.015  30.000   9.275   0.543  -1.606  H26  799  60  
799  H27  H27  H  0  1  N  N  N  30.925   7.806  31.131   9.620   0.802   0.121  H27  799  61  
799  H28  H28  H  0  1  N  N  N  31.045   8.372  29.430   9.230  -0.830  -0.474  H28  799  62  
#   #
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
799  C34  C32  SING  N  N   1  
799  C29  C28  SING  N  N   2  
799  N30  C28  DOUB  Y  N   3  
799  N30  N31  SING  Y  N   4  
799  C28  N27  SING  Y  N   5  
799  N27  C26  DOUB  Y  N   6  
799  N31  C32  SING  N  N   7  
799  N31  C26  SING  Y  N   8  
799  C32  C33  SING  N  N   9  
799  C26  C20  SING  N  N  10  
799  C20  C19  DOUB  Y  N  11  
799  C20  N21  SING  Y  N  12  
799  C19  N18  SING  Y  N  13  
799  N21  C22  DOUB  Y  N  14  
799  N18  C22  SING  Y  N  15  
799  N18  C17  SING  N  N  16  
799  C22  C23  SING  N  N  17  
799  C17  C16  SING  N  N  18  
799  C23  C14  DOUB  Y  N  19  
799  C23  C24  SING  Y  N  20  
799  O15  C14  SING  N  N  21  
799  O15  C16  SING  N  N  22  
799  C14  C13  SING  Y  N  23  
799  C24  C25  DOUB  Y  N  24  
799  C13  C12  DOUB  Y  N  25  
799  C25  C12  SING  Y  N  26  
799  C12  C9   SING  N  N  27  
799  C9   C10  SING  Y  N  28  
799  C9   C8   DOUB  Y  N  29  
799  C10  N11  DOUB  Y  N  30  
799  C5   C4   SING  N  N  31  
799  C8   N7   SING  Y  N  32  
799  N11  N7   SING  Y  N  33  
799  N7   C4   SING  N  N  34  
799  C4   C2   SING  N  N  35  
799  C4   C6   SING  N  N  36  
799  O3   C2   DOUB  N  N  37  
799  C2   N1   SING  N  N  38  
799  C5   H1   SING  N  N  39  
799  C5   H2   SING  N  N  40  
799  C5   H3   SING  N  N  41  
799  C6   H4   SING  N  N  42  
799  C6   H5   SING  N  N  43  
799  C6   H6   SING  N  N  44  
799  C8   H7   SING  N  N  45  
799  C16  H8   SING  N  N  46  
799  C16  H9   SING  N  N  47  
799  C17  H10  SING  N  N  48  
799  C17  H11  SING  N  N  49  
799  C19  H12  SING  N  N  50  
799  C24  H13  SING  N  N  51  
799  C32  H14  SING  N  N  52  
799  C33  H15  SING  N  N  53  
799  C33  H16  SING  N  N  54  
799  C33  H17  SING  N  N  55  
799  C34  H18  SING  N  N  56  
799  C34  H19  SING  N  N  57  
799  C34  H20  SING  N  N  58  
799  N1   H21  SING  N  N  59  
799  N1   H22  SING  N  N  60  
799  C10  H23  SING  N  N  61  
799  C13  H24  SING  N  N  62  
799  C25  H25  SING  N  N  63  
799  C29  H26  SING  N  N  64  
799  C29  H27  SING  N  N  65  
799  C29  H28  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
799  SMILES            ACDLabs               12.01  "C(N)(C(C)(C)n5cc(c1cc2c(cc1)c3n(CCO2)cc(n3)c4nc(C)nn4C(C)C)cn5)=O"  
799  InChI             InChI                 1.03   "InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33)"  
799  InChIKey          InChI                 1.03   BEUQXVWXFDOSAQ-UHFFFAOYSA-N  
799  SMILES_CANONICAL  CACTVS                3.385  "CC(C)n1nc(C)nc1c2cn3CCOc4cc(ccc4c3n2)c5cnn(c5)C(C)(C)C(N)=O"  
799  SMILES            CACTVS                3.385  "CC(C)n1nc(C)nc1c2cn3CCOc4cc(ccc4c3n2)c5cnn(c5)C(C)(C)C(N)=O"  
799  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1nc(n(n1)C(C)C)c2cn3c(n2)-c4ccc(cc4OCC3)c5cnn(c5)C(C)(C)C(=O)N"  
799  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1nc(n(n1)C(C)C)c2cn3c(n2)-c4ccc(cc4OCC3)c5cnn(c5)C(C)(C)C(=O)N"  
#   #
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
799  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-1H-pyrazol-1-yl)propanamide"  
799  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "2-methyl-2-[4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]propanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
799  "Create component"  2016-09-13  RCSB  
799  "Initial release"   2017-01-11  RCSB  
799  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     799
_pdbx_chem_comp_synonyms.name        taselisib
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
