data_TOO
# 
_chem_comp.id                                    TOO 
_chem_comp.name                                  "(4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide bound form" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C61 H81 N13 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-07-27 
_chem_comp.pdbx_modified_date                    2023-03-03 
_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                        1108.379 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TOO 
_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        8DSO 
_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 
TOO C47  C1  C 0 1 N N N -52.930 11.522 28.864 0.051   -6.484 1.982  C47  TOO 1   
TOO C43  C2  C 0 1 N N N -50.836 9.356  25.462 3.374   -6.609 -1.595 C43  TOO 2   
TOO C36  C3  C 0 1 Y N N -52.622 15.967 18.708 13.229  4.367  0.595  C36  TOO 3   
TOO C35  C4  C 0 1 Y N N -51.378 15.422 18.864 11.962  3.813  0.603  C35  TOO 4   
TOO C33  C5  C 0 1 Y N N -52.264 13.815 20.438 12.697  2.118  -0.936 C33  TOO 5   
TOO C37  C6  C 0 1 Y N N -53.692 15.457 19.419 14.222  3.795  -0.173 C37  TOO 6   
TOO C34  C7  C 0 1 Y N N -51.196 14.357 19.728 11.699  2.694  -0.161 C34  TOO 7   
TOO C32  C8  C 0 1 Y N N -53.532 14.383 20.294 13.960  2.667  -0.939 C32  TOO 8   
TOO C4   C9  C 0 1 N N N -44.364 9.801  19.076 5.578   3.504  2.280  C4   TOO 9   
TOO C7   C10 C 0 1 N N S -46.266 9.745  20.628 6.426   1.742  0.827  C7   TOO 10  
TOO C9   C11 C 0 1 N N N -45.807 9.971  22.119 5.561   1.828  -0.432 C9   TOO 11  
TOO C13  C12 C 0 1 N N N -46.450 10.657 24.481 5.260   2.988  -2.625 C13  TOO 12  
TOO C21  C13 C 0 1 N N N -50.812 8.213  21.073 8.955   -1.986 -0.856 C21  TOO 13  
TOO C18  C14 C 0 1 N N N -48.394 7.771  21.044 6.953   -1.099 0.176  C18  TOO 14  
TOO C19  C15 C 0 1 N N R -49.724 7.258  21.579 7.642   -2.437 -0.164 C19  TOO 15  
TOO C1   C16 C 0 1 N N N -44.481 11.077 16.770 6.975   4.948  3.734  C1   TOO 16  
TOO C2   C17 C 0 1 N N R -43.640 10.575 17.958 5.690   4.870  2.907  C2   TOO 17  
TOO O5   O1  O 0 1 N N N -43.860 8.786  19.580 4.627   2.796  2.535  O5   TOO 18  
TOO N6   N1  N 0 1 N N N -45.447 10.389 19.612 6.535   3.070  1.436  N6   TOO 19  
TOO C10  C18 C 0 1 N N N -44.561 10.854 22.240 4.128   2.194  -0.042 C10  TOO 20  
TOO C11  C19 C 0 1 N N N -44.086 10.977 23.686 3.262   2.280  -1.301 C11  TOO 21  
TOO C12  C20 C 0 1 N N N -45.191 11.498 24.610 3.826   3.353  -2.234 C12  TOO 22  
TOO C14  C21 C 0 1 N N N -46.908 10.548 23.025 6.125   2.901  -1.366 C14  TOO 23  
TOO C15  C22 C 0 1 N N N -47.734 10.084 20.346 7.800   1.244  0.459  C15  TOO 24  
TOO O16  O2  O 0 1 N N N -48.036 11.192 19.937 8.727   2.022  0.383  O16  TOO 25  
TOO N17  N2  N 0 1 N N N -48.670 9.143  20.586 7.998   -0.067 0.214  N17  TOO 26  
TOO C22  C23 C 0 1 N N S -50.109 9.436  20.439 9.300   -0.702 -0.060 C22  TOO 27  
TOO C24  C24 C 0 1 N N N -50.511 10.676 21.246 10.166  0.212  -0.889 C24  TOO 28  
TOO O25  O3  O 0 1 N N N -50.212 10.770 22.432 9.664   1.127  -1.507 O25  TOO 29  
TOO N26  N3  N 0 1 N N N -51.212 11.610 20.602 11.498  0.013  -0.943 N26  TOO 30  
TOO C27  C25 C 0 1 N N R -52.042 12.586 21.303 12.339  0.901  -1.748 C27  TOO 31  
TOO C29  C26 C 0 1 N N N -53.343 11.876 21.666 13.599  0.151  -2.175 C29  TOO 32  
TOO C30  C27 C 0 1 N N N -54.395 12.867 22.128 14.560  1.152  -2.828 C30  TOO 33  
TOO C31  C28 C 0 1 N N N -54.732 13.819 21.020 15.094  2.086  -1.743 C31  TOO 34  
TOO N38  N4  N 0 1 N N N -49.653 6.611  22.902 6.818   -3.227 -1.083 N38  TOO 35  
TOO C39  C29 C 0 1 N N N -50.721 6.251  23.632 5.929   -4.115 -0.596 C39  TOO 36  
TOO O40  O4  O 0 1 N N N -51.054 5.076  23.818 5.812   -4.262 0.602  O40  TOO 37  
TOO C41  C30 C 0 1 N N N -51.469 7.380  24.298 5.081   -4.927 -1.541 C41  TOO 38  
TOO O42  O5  O 0 1 N N N -50.702 8.569  24.289 4.225   -5.791 -0.790 O42  TOO 39  
TOO C44  C31 C 0 1 N N N -52.155 10.086 25.473 2.507   -7.488 -0.691 C44  TOO 40  
TOO N45  N5  N 0 1 N N N -52.177 11.003 26.611 1.601   -6.639 0.094  N45  TOO 41  
TOO C46  C32 C 0 1 N N N -53.211 10.729 27.603 0.922   -7.418 1.139  C46  TOO 42  
TOO N48  N6  N 0 1 N N N -52.874 12.966 28.571 -0.926  -5.811 1.114  N48  TOO 43  
TOO C49  C33 C 0 1 N N N -51.922 13.242 27.478 -0.247  -5.032 0.069  C49  TOO 44  
TOO C50  C34 C 0 1 N N N -52.235 12.404 26.258 0.624   -5.966 -0.775 C50  TOO 45  
TOO C51  C35 C 0 1 N N N -52.477 13.735 29.758 -1.831  -4.962 1.899  C51  TOO 46  
TOO C52  C36 C 0 1 N N N -53.544 13.855 30.821 -2.978  -4.479 1.008  C52  TOO 47  
TOO C53  C37 C 0 1 N N N -54.833 14.514 30.361 -3.921  -3.595 1.826  C53  TOO 48  
TOO C54  C38 C 0 1 N N N -56.039 13.972 31.094 -5.050  -3.119 0.948  C54  TOO 49  
TOO O55  O6  O 0 1 N N N -56.512 14.602 32.032 -5.095  -3.454 -0.216 O55  TOO 50  
TOO N56  N7  N 0 1 N N N -56.533 12.770 30.723 -6.009  -2.320 1.458  N56  TOO 51  
TOO C57  C39 C 0 1 N N N -56.519 12.105 29.416 -5.964  -1.901 2.865  C57  TOO 52  
TOO C58  C40 C 0 1 N N N -57.927 11.990 28.890 -7.300  -2.254 3.528  C58  TOO 53  
TOO C59  C41 C 0 1 N N N -58.815 11.244 29.878 -8.444  -1.633 2.723  C59  TOO 54  
TOO C60  C42 C 0 1 N N R -58.697 11.807 31.293 -8.442  -2.207 1.304  C60  TOO 55  
TOO C62  C43 C 0 1 N N N -57.245 11.963 31.712 -7.116  -1.848 0.615  C62  TOO 56  
TOO N63  N8  N 0 1 Y N N -59.378 10.964 32.279 -9.556  -1.635 0.544  N63  TOO 57  
TOO C64  C44 C 0 1 Y N N -60.058 11.329 33.395 -10.573 -2.348 -0.018 C64  TOO 58  
TOO C65  C45 C 0 1 Y N N -60.343 10.154 34.107 -11.422 -1.420 -0.649 C65  TOO 59  
TOO C66  C46 C 0 1 Y N N -59.829 9.101  33.287 -10.836 -0.099 -0.420 C66  TOO 60  
TOO N67  N9  N 0 1 Y N N -59.237 9.602  32.212 -9.745  -0.273 0.288  N67  TOO 61  
TOO C68  C47 C 0 1 Y N N -59.954 7.621  33.398 -11.376 1.196  -0.897 C68  TOO 62  
TOO C69  C48 C 0 1 Y N N -61.207 7.022  33.443 -10.528 2.132  -1.487 C69  TOO 63  
TOO C70  C49 C 0 1 Y N N -61.334 5.648  33.540 -11.034 3.336  -1.930 C70  TOO 64  
TOO C71  C50 C 0 1 Y N N -60.201 4.852  33.602 -12.386 3.617  -1.788 C71  TOO 65  
TOO C72  C51 C 0 1 Y N N -58.942 5.434  33.534 -13.233 2.687  -1.199 C72  TOO 66  
TOO C73  C52 C 0 1 Y N N -58.823 6.810  33.432 -12.735 1.479  -0.760 C73  TOO 67  
TOO O74  O7  O 0 1 N N N -60.380 3.468  33.756 -12.882 4.804  -2.224 O74  TOO 68  
TOO C75  C53 C 0 1 Y N N -59.574 2.741  34.641 -13.178 5.752  -1.296 C75  TOO 69  
TOO C76  C54 C 0 1 Y N N -59.366 3.186  35.940 -12.868 5.538  0.039  C76  TOO 70  
TOO C77  C55 C 0 1 Y N N -58.530 2.465  36.781 -13.170 6.503  0.980  C77  TOO 71  
TOO C78  C56 C 0 1 Y N N -57.919 1.313  36.339 -13.781 7.681  0.592  C78  TOO 72  
TOO C79  C57 C 0 1 Y N N -58.138 0.870  35.051 -14.091 7.897  -0.738 C79  TOO 73  
TOO C80  C58 C 0 1 Y N N -58.965 1.578  34.192 -13.786 6.938  -1.684 C80  TOO 74  
TOO C81  C59 C 0 1 Y N N -61.001 10.331 35.353 -12.563 -1.898 -1.314 C81  TOO 75  
TOO N82  N10 N 0 1 Y N N -61.340 11.584 35.728 -12.789 -3.208 -1.317 N82  TOO 76  
TOO C83  C60 C 0 1 Y N N -61.031 12.602 34.921 -11.964 -4.044 -0.712 C83  TOO 77  
TOO N84  N11 N 0 1 Y N N -60.390 12.577 33.749 -10.885 -3.642 -0.077 N84  TOO 78  
TOO N85  N12 N 0 1 N N N -61.239 9.333  36.215 -13.429 -1.028 -1.948 N85  TOO 79  
TOO N86  N13 N 0 1 N N N -42.348 9.965  17.584 4.532   5.105  3.780  N86  TOO 80  
TOO C87  C61 C 0 1 N N N -41.398 9.867  18.690 4.271   6.542  3.933  C87  TOO 81  
TOO H127 H1  H 0 0 N N N -53.730 11.333 29.595 -0.476  -7.064 2.740  H127 TOO 82  
TOO H128 H2  H 0 0 N N N -51.965 11.201 29.285 0.680   -5.739 2.468  H128 TOO 83  
TOO H122 H3  H 0 0 N N N -50.780 8.701  26.344 2.733   -5.975 -2.208 H122 TOO 84  
TOO H121 H4  H 0 0 N N N -50.018 10.090 25.498 3.983   -7.242 -2.241 H121 TOO 85  
TOO H116 H5  H 0 0 N N N -52.769 16.795 18.030 13.439  5.246  1.185  H116 TOO 86  
TOO H115 H6  H 0 0 N N N -50.539 15.822 18.314 11.181  4.255  1.204  H115 TOO 87  
TOO H117 H7  H 0 0 N N N -54.670 15.898 19.295 15.211  4.228  -0.179 H117 TOO 88  
TOO H114 H8  H 0 0 N N N -50.208 13.939 19.854 10.709  2.263  -0.155 H114 TOO 89  
TOO H8   H9  H 0 1 N N N -46.175 8.662  20.460 5.968   1.053  1.536  H8   TOO 90  
TOO H92  H10 H 0 1 N N N -45.544 8.982  22.521 5.564   0.865  -0.942 H92  TOO 91  
TOO H99  H11 H 0 1 N N N -47.252 11.122 25.074 5.263   2.024  -3.135 H99  TOO 92  
TOO H100 H12 H 0 0 N N N -46.246 9.648  24.868 5.661   3.752  -3.290 H100 TOO 93  
TOO H105 H13 H 0 0 N N N -51.444 8.538  21.912 9.736   -2.738 -0.741 H105 TOO 94  
TOO H106 H14 H 0 0 N N N -51.434 7.707  20.320 8.785   -1.760 -1.908 H106 TOO 95  
TOO H103 H15 H 0 0 N N N -48.047 7.147  20.207 6.218   -0.855 -0.591 H103 TOO 96  
TOO H104 H16 H 0 0 N N N -47.633 7.775  21.839 6.464   -1.171 1.148  H104 TOO 97  
TOO H20  H17 H 0 1 N N N -49.891 6.390  20.924 7.858   -3.001 0.743  H20  TOO 98  
TOO H90  H18 H 0 1 N N N -45.420 11.513 17.143 7.056   5.935  4.188  H90  TOO 99  
TOO H89  H19 H 0 1 N N N -43.915 11.842 16.218 6.950   4.189  4.517  H89  TOO 100 
TOO H88  H20 H 0 1 N N N -44.709 10.235 16.100 7.835   4.773  3.087  H88  TOO 101 
TOO H3   H21 H 0 1 N N N -43.345 11.508 18.460 5.715   5.628  2.125  H3   TOO 102 
TOO H91  H22 H 0 1 N N N -45.700 11.305 19.300 7.296   3.636  1.233  H91  TOO 103 
TOO H94  H23 H 0 1 N N N -43.753 10.413 21.637 3.726   1.429  0.623  H94  TOO 104 
TOO H93  H24 H 0 1 N N N -44.798 11.858 21.857 4.124   3.157  0.468  H93  TOO 105 
TOO H95  H25 H 0 1 N N N -43.765 9.986  24.040 3.266   1.317  -1.811 H95  TOO 106 
TOO H96  H26 H 0 1 N N N -43.235 11.673 23.722 2.241   2.541  -1.023 H96  TOO 107 
TOO H97  H27 H 0 1 N N N -44.838 11.459 25.651 3.823   4.317  -1.725 H97  TOO 108 
TOO H98  H28 H 0 1 N N N -45.424 12.539 24.341 3.210   3.415  -3.131 H98  TOO 109 
TOO H102 H29 H 0 0 N N N -47.179 11.550 22.661 6.122   3.865  -0.856 H102 TOO 110 
TOO H101 H30 H 0 0 N N N -47.789 9.890  22.977 7.146   2.641  -1.644 H101 TOO 111 
TOO H23  H31 H 0 1 N N N -50.397 9.545  19.383 9.802   -0.957 0.873  H23  TOO 112 
TOO H107 H32 H 0 0 N N N -51.168 11.643 19.604 11.899  -0.719 -0.448 H107 TOO 113 
TOO H28  H33 H 0 1 N N N -51.540 12.895 22.232 11.788  1.211  -2.636 H28  TOO 114 
TOO H109 H34 H 0 0 N N N -53.718 11.339 20.782 14.074  -0.296 -1.301 H109 TOO 115 
TOO H108 H35 H 0 0 N N N -53.146 11.157 22.475 13.338  -0.628 -2.891 H108 TOO 116 
TOO H111 H36 H 0 0 N N N -54.008 13.433 22.988 15.389  0.617  -3.291 H111 TOO 117 
TOO H110 H37 H 0 0 N N N -55.302 12.321 22.426 14.029  1.732  -3.583 H110 TOO 118 
TOO H113 H38 H 0 0 N N N -55.300 14.658 21.448 15.655  2.895  -2.210 H113 TOO 119 
TOO H112 H39 H 0 0 N N N -55.358 13.287 20.288 15.754  1.527  -1.081 H112 TOO 120 
TOO H118 H40 H 0 0 N N N -48.746 6.428  23.282 6.911   -3.109 -2.041 H118 TOO 121 
TOO H120 H41 H 0 0 N N N -52.411 7.555  23.758 4.476   -4.258 -2.152 H120 TOO 122 
TOO H119 H42 H 0 0 N N N -51.689 7.101  25.339 5.725   -5.525 -2.185 H119 TOO 123 
TOO H123 H43 H 0 0 N N N -52.271 10.654 24.538 1.922   -8.174 -1.304 H123 TOO 124 
TOO H124 H44 H 0 0 N N N -52.978 9.362  25.566 3.146   -8.057 -0.017 H124 TOO 125 
TOO H126 H46 H 0 0 N N N -54.192 11.020 27.199 1.666   -7.896 1.776  H126 TOO 126 
TOO H125 H47 H 0 0 N N N -53.216 9.655  27.840 0.296   -8.180 0.675  H125 TOO 127 
TOO H129 H49 H 0 0 N N N -50.903 13.010 27.822 -0.991  -4.554 -0.569 H129 TOO 128 
TOO H130 H50 H 0 0 N N N -51.984 14.307 27.208 0.379   -4.270 0.532  H130 TOO 129 
TOO H131 H51 H 0 0 N N N -51.498 12.615 25.469 1.151   -5.386 -1.533 H131 TOO 130 
TOO H132 H52 H 0 0 N N N -53.243 12.649 25.893 -0.006  -6.712 -1.260 H132 TOO 131 
TOO H133 H53 H 0 0 N N N -51.601 13.244 30.207 -2.236  -5.536 2.733  H133 TOO 132 
TOO H134 H54 H 0 0 N N N -52.202 14.749 29.433 -1.282  -4.103 2.283  H134 TOO 133 
TOO H135 H55 H 0 0 N N N -53.786 12.843 31.178 -2.573  -3.905 0.175  H135 TOO 134 
TOO H136 H56 H 0 0 N N N -53.134 14.449 31.651 -3.527  -5.339 0.624  H136 TOO 135 
TOO H138 H57 H 0 0 N N N -54.763 15.596 30.544 -4.326  -4.169 2.659  H138 TOO 136 
TOO H137 H58 H 0 0 N N N -54.960 14.331 29.284 -3.372  -2.735 2.210  H137 TOO 137 
TOO H140 H59 H 0 0 N N N -56.085 11.100 29.522 -5.154  -2.422 3.376  H140 TOO 138 
TOO H139 H60 H 0 0 N N N -55.913 12.694 28.712 -5.800  -0.825 2.921  H139 TOO 139 
TOO H142 H61 H 0 0 N N N -58.335 12.999 28.729 -7.418  -3.338 3.553  H142 TOO 140 
TOO H141 H62 H 0 0 N N N -57.912 11.444 27.935 -7.316  -1.863 4.545  H141 TOO 141 
TOO H143 H63 H 0 0 N N N -59.861 11.328 29.549 -9.394  -1.862 3.206  H143 TOO 142 
TOO H144 H64 H 0 0 N N N -58.519 10.185 29.892 -8.311  -0.552 2.678  H144 TOO 143 
TOO H61  H65 H 0 1 N N N -59.162 12.804 31.300 -8.550  -3.290 1.350  H61  TOO 144 
TOO H145 H66 H 0 0 N N N -56.775 10.971 31.781 -7.046  -0.768 0.491  H145 TOO 145 
TOO H146 H67 H 0 0 N N N -57.198 12.460 32.692 -7.066  -2.334 -0.359 H146 TOO 146 
TOO H147 H68 H 0 0 N N N -62.094 7.637  33.402 -9.476  1.914  -1.598 H147 TOO 147 
TOO H148 H69 H 0 0 N N N -62.315 5.196  33.567 -10.377 4.061  -2.388 H148 TOO 148 
TOO H149 H70 H 0 0 N N N -58.057 4.815  33.561 -14.285 2.909  -1.089 H149 TOO 149 
TOO H150 H71 H 0 0 N N N -57.842 7.259  33.378 -13.395 0.754  -0.307 H150 TOO 150 
TOO H151 H72 H 0 0 N N N -59.850 4.085  36.292 -12.392 4.617  0.343  H151 TOO 151 
TOO H152 H73 H 0 0 N N N -58.357 2.810  37.790 -12.930 6.337  2.020  H152 TOO 152 
TOO H153 H74 H 0 0 N N N -57.270 0.757  36.999 -14.017 8.434  1.330  H153 TOO 153 
TOO H154 H75 H 0 0 N N N -57.661 -0.036 34.709 -14.568 8.818  -1.038 H154 TOO 154 
TOO H155 H76 H 0 0 N N N -59.133 1.228  33.184 -14.025 7.108  -2.723 H155 TOO 155 
TOO H156 H77 H 0 0 N N N -61.341 13.579 35.262 -12.186 -5.101 -0.739 H156 TOO 156 
TOO H157 H78 H 0 0 N N N -61.654 9.702  37.046 -13.187 -0.095 -2.056 H157 TOO 157 
TOO H158 H79 H 0 0 N N N -61.862 8.672  35.796 -14.280 -1.351 -2.286 H158 TOO 158 
TOO H159 H80 H 0 0 N N N -42.523 9.044  17.237 3.715   4.624  3.433  H159 TOO 159 
TOO H160 H82 H 0 0 N N N -40.466 9.405  18.333 3.409   6.688  4.583  H160 TOO 160 
TOO H161 H83 H 0 0 N N N -41.183 10.873 19.079 5.144   7.025  4.374  H161 TOO 161 
TOO H162 H84 H 0 0 N N N -41.830 9.249  19.491 4.068   6.981  2.956  H162 TOO 162 
# 
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 
TOO C1  C2   SING N N 1   
TOO N86 C2   SING N N 2   
TOO N86 C87  SING N N 3   
TOO C2  C4   SING N N 4   
TOO C36 C35  DOUB Y N 5   
TOO C36 C37  SING Y N 6   
TOO C35 C34  SING Y N 7   
TOO C4  O5   DOUB N N 8   
TOO C4  N6   SING N N 9   
TOO C37 C32  DOUB Y N 10  
TOO N6  C7   SING N N 11  
TOO C34 C33  DOUB Y N 12  
TOO O16 C15  DOUB N N 13  
TOO C32 C33  SING Y N 14  
TOO C32 C31  SING N N 15  
TOO C15 N17  SING N N 16  
TOO C15 C7   SING N N 17  
TOO C33 C27  SING N N 18  
TOO C22 N17  SING N N 19  
TOO C22 C21  SING N N 20  
TOO C22 C24  SING N N 21  
TOO N17 C18  SING N N 22  
TOO N26 C24  SING N N 23  
TOO N26 C27  SING N N 24  
TOO C7  C9   SING N N 25  
TOO C31 C30  SING N N 26  
TOO C18 C19  SING N N 27  
TOO C21 C19  SING N N 28  
TOO C24 O25  DOUB N N 29  
TOO C27 C29  SING N N 30  
TOO C19 N38  SING N N 31  
TOO C29 C30  SING N N 32  
TOO C9  C10  SING N N 33  
TOO C9  C14  SING N N 34  
TOO C10 C11  SING N N 35  
TOO N38 C39  SING N N 36  
TOO C14 C13  SING N N 37  
TOO C39 O40  DOUB N N 38  
TOO C39 C41  SING N N 39  
TOO C11 C12  SING N N 40  
TOO O42 C41  SING N N 41  
TOO O42 C43  SING N N 42  
TOO C13 C12  SING N N 43  
TOO C43 C44  SING N N 44  
TOO C44 N45  SING N N 45  
TOO C50 N45  SING N N 46  
TOO C50 C49  SING N N 47  
TOO N45 C46  SING N N 48  
TOO C49 N48  SING N N 49  
TOO C46 C47  SING N N 50  
TOO N48 C47  SING N N 51  
TOO N48 C51  SING N N 52  
TOO C58 C57  SING N N 53  
TOO C58 C59  SING N N 54  
TOO C57 N56  SING N N 55  
TOO C51 C52  SING N N 56  
TOO C59 C60  SING N N 57  
TOO C53 C52  SING N N 58  
TOO C53 C54  SING N N 59  
TOO N56 C54  SING N N 60  
TOO N56 C62  SING N N 61  
TOO C54 O55  DOUB N N 62  
TOO C60 C62  SING N N 63  
TOO C60 N63  SING N N 64  
TOO N67 N63  SING Y N 65  
TOO N67 C66  DOUB Y N 66  
TOO N63 C64  SING Y N 67  
TOO C66 C68  SING N N 68  
TOO C66 C65  SING Y N 69  
TOO C64 N84  DOUB Y N 70  
TOO C64 C65  SING Y N 71  
TOO C68 C73  DOUB Y N 72  
TOO C68 C69  SING Y N 73  
TOO C73 C72  SING Y N 74  
TOO C69 C70  DOUB Y N 75  
TOO C72 C71  DOUB Y N 76  
TOO C70 C71  SING Y N 77  
TOO C71 O74  SING N N 78  
TOO N84 C83  SING Y N 79  
TOO O74 C75  SING N N 80  
TOO C65 C81  DOUB Y N 81  
TOO C80 C75  DOUB Y N 82  
TOO C80 C79  SING Y N 83  
TOO C75 C76  SING Y N 84  
TOO C83 N82  DOUB Y N 85  
TOO C79 C78  DOUB Y N 86  
TOO C81 N82  SING Y N 87  
TOO C81 N85  SING N N 88  
TOO C76 C77  DOUB Y N 89  
TOO C78 C77  SING Y N 90  
TOO C47 H127 SING N N 91  
TOO C47 H128 SING N N 92  
TOO C43 H122 SING N N 93  
TOO C43 H121 SING N N 94  
TOO C36 H116 SING N N 95  
TOO C35 H115 SING N N 96  
TOO C37 H117 SING N N 97  
TOO C34 H114 SING N N 98  
TOO C7  H8   SING N N 99  
TOO C9  H92  SING N N 100 
TOO C13 H99  SING N N 101 
TOO C13 H100 SING N N 102 
TOO C21 H105 SING N N 103 
TOO C21 H106 SING N N 104 
TOO C18 H103 SING N N 105 
TOO C18 H104 SING N N 106 
TOO C19 H20  SING N N 107 
TOO C1  H90  SING N N 108 
TOO C1  H89  SING N N 109 
TOO C1  H88  SING N N 110 
TOO C2  H3   SING N N 111 
TOO N6  H91  SING N N 112 
TOO C10 H94  SING N N 113 
TOO C10 H93  SING N N 114 
TOO C11 H95  SING N N 115 
TOO C11 H96  SING N N 116 
TOO C12 H97  SING N N 117 
TOO C12 H98  SING N N 118 
TOO C14 H102 SING N N 119 
TOO C14 H101 SING N N 120 
TOO C22 H23  SING N N 121 
TOO N26 H107 SING N N 122 
TOO C27 H28  SING N N 123 
TOO C29 H109 SING N N 124 
TOO C29 H108 SING N N 125 
TOO C30 H111 SING N N 126 
TOO C30 H110 SING N N 127 
TOO C31 H113 SING N N 128 
TOO C31 H112 SING N N 129 
TOO N38 H118 SING N N 130 
TOO C41 H120 SING N N 131 
TOO C41 H119 SING N N 132 
TOO C44 H123 SING N N 133 
TOO C44 H124 SING N N 134 
TOO C46 H126 SING N N 135 
TOO C46 H125 SING N N 136 
TOO C49 H129 SING N N 137 
TOO C49 H130 SING N N 138 
TOO C50 H131 SING N N 139 
TOO C50 H132 SING N N 140 
TOO C51 H133 SING N N 141 
TOO C51 H134 SING N N 142 
TOO C52 H135 SING N N 143 
TOO C52 H136 SING N N 144 
TOO C53 H138 SING N N 145 
TOO C53 H137 SING N N 146 
TOO C57 H140 SING N N 147 
TOO C57 H139 SING N N 148 
TOO C58 H142 SING N N 149 
TOO C58 H141 SING N N 150 
TOO C59 H143 SING N N 151 
TOO C59 H144 SING N N 152 
TOO C60 H61  SING N N 153 
TOO C62 H145 SING N N 154 
TOO C62 H146 SING N N 155 
TOO C69 H147 SING N N 156 
TOO C70 H148 SING N N 157 
TOO C72 H149 SING N N 158 
TOO C73 H150 SING N N 159 
TOO C76 H151 SING N N 160 
TOO C77 H152 SING N N 161 
TOO C78 H153 SING N N 162 
TOO C79 H154 SING N N 163 
TOO C80 H155 SING N N 164 
TOO C83 H156 SING N N 165 
TOO N85 H157 SING N N 166 
TOO N85 H158 SING N N 167 
TOO N86 H159 SING N N 168 
TOO C87 H160 SING N N 169 
TOO C87 H161 SING N N 170 
TOO C87 H162 SING N N 171 
# 
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 
TOO SMILES           ACDLabs              12.01 "CC(NC)C(=O)NC(C1CCCCC1)C(=O)N1CC(CC1C(=O)NC1CCCc2ccccc21)NC(=O)COCCN1CCN(CC1)CCCC(=O)N1CCCC(C1)n1nc(c2c(N)ncnc21)c1ccc(Oc2ccccc2)cc1"                                                                                                                                                                                                                                                                                                                           
TOO InChI            InChI                1.06  "InChI=1S/C61H81N13O7/c1-41(63-2)59(77)68-56(43-15-5-3-6-16-43)61(79)73-37-45(36-51(73)60(78)67-50-22-11-17-42-14-9-10-21-49(42)50)66-52(75)39-80-35-34-71-32-30-70(31-33-71)28-13-23-53(76)72-29-12-18-46(38-72)74-58-54(57(62)64-40-65-58)55(69-74)44-24-26-48(27-25-44)81-47-19-7-4-8-20-47/h4,7-10,14,19-21,24-27,40-41,43,45-46,50-51,56,63H,3,5-6,11-13,15-18,22-23,28-39H2,1-2H3,(H,66,75)(H,67,78)(H,68,77)(H2,62,64,65)/t41-,45-,46-,50-,51+,56+/m1/s1" 
TOO InChIKey         InChI                1.06  MKXQZCQDUWOBHO-HQIJTTTJSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                      
TOO SMILES_CANONICAL CACTVS               3.385 "CN[C@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H]3CCCc4ccccc34)NC(=O)COCCN5CCN(CCCC(=O)N6CCC[C@H](C6)n7nc(c8ccc(Oc9ccccc9)cc8)c%10c(N)ncnc7%10)CC5"                                                                                                                                                                                                                                                                                            
TOO SMILES           CACTVS               3.385 "CN[CH](C)C(=O)N[CH](C1CCCCC1)C(=O)N2C[CH](C[CH]2C(=O)N[CH]3CCCc4ccccc34)NC(=O)COCCN5CCN(CCCC(=O)N6CCC[CH](C6)n7nc(c8ccc(Oc9ccccc9)cc8)c%10c(N)ncnc7%10)CC5"                                                                                                                                                                                                                                                                                                     
TOO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H](C[C@H]2C(=O)N[C@@H]3CCCc4c3cccc4)NC(=O)COCCN5CCN(CC5)CCCC(=O)N6CCC[C@H](C6)n7c8c(c(n7)c9ccc(cc9)Oc1ccccc1)c(ncn8)N)NC"                                                                                                                                                                                                                                                                                              
TOO SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(=O)NC(C1CCCCC1)C(=O)N2CC(CC2C(=O)NC3CCCc4c3cccc4)NC(=O)COCCN5CCN(CC5)CCCC(=O)N6CCCC(C6)n7c8c(c(n7)c9ccc(cc9)Oc1ccccc1)c(ncn8)N)NC"                                                                                                                                                                                                                                                                                                                         
# 
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 
TOO "SYSTEMATIC NAME" ACDLabs              12.01 "(4R)-4-(2-{2-[4-(4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobutyl)piperazin-1-yl]ethoxy}acetamido)-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide"                                                              
TOO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S},4~{S})-4-[2-[2-[4-[4-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxidanylidene-butyl]piperazin-1-yl]ethoxy]ethanoylamino]-1-[(2~{S})-2-cyclohexyl-2-[[(2~{S})-2-(methylamino)propanoyl]amino]ethanoyl]-~{N}-[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TOO "Create component" 2022-07-27 RCSB 
TOO "Initial release"  2023-03-08 RCSB 
# 
