data_A1A1U
# 
_chem_comp.id                                    A1A1U 
_chem_comp.name                                  "(4R)-1-[(2S)-2-{4-[(1S,4S)-4-({4-[(12'S)-4'-chloro-5'-oxo-5'H-spiro[cyclohexane-1,7'-indolo[1,2-a]quinazolin]-10'-yl]piperidin-1-yl}methyl)cyclohexyl]-1H-1,2,3-triazol-1-yl}-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-(morpholin-4-yl)ethyl]-L-prolinamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C61 H75 Cl N10 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-13 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        1095.830 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A1U 
_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        9D4B 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1A1U C1  C1  C  0 1 N N N N N N -36.023 -4.744 -37.689 4.818   -8.473  1.415  C1  A1A1U 1   
A1A1U C2  C2  C  0 1 Y N N N N N -34.574 -4.882 -38.033 4.498   -8.649  -0.047 C2  A1A1U 2   
A1A1U N1  N1  N  0 1 Y N N N N N -33.837 -5.281 -36.971 4.161   -9.808  -0.569 N1  A1A1U 3   
A1A1U C3  C3  C  0 1 Y N N N N N -32.577 -5.418 -37.258 3.908   -9.835  -1.835 C3  A1A1U 4   
A1A1U S1  S1  S  0 1 Y N N N N N -32.222 -5.067 -38.880 4.092   -8.276  -2.513 S1  A1A1U 5   
A1A1U C4  C4  C  0 1 Y N N N N N -33.875 -4.662 -39.198 4.526   -7.630  -0.932 C4  A1A1U 6   
A1A1U C5  C5  C  0 1 Y N N N N N -34.310 -4.243 -40.553 4.867   -6.223  -0.629 C5  A1A1U 7   
A1A1U C6  C6  C  0 1 Y N N N N N -33.735 -4.792 -41.699 5.977   -5.926  0.162  C6  A1A1U 8   
A1A1U C7  C7  C  0 1 Y N N N N N -34.169 -4.431 -42.963 6.291   -4.611  0.440  C7  A1A1U 9   
A1A1U C8  C8  C  0 1 Y N N N N N -35.177 -3.495 -43.134 5.506   -3.589  -0.064 C8  A1A1U 10  
A1A1U C9  C9  C  0 1 N N R N N N -35.674 -3.064 -44.503 5.854   -2.155  0.244  C9  A1A1U 11  
A1A1U C10 C10 C  0 1 N N N N N N -37.061 -3.672 -44.748 4.960   -1.645  1.377  C10 A1A1U 12  
A1A1U N2  N2  N  0 1 N N N N N N -37.993 -2.886 -45.563 5.247   -2.398  2.605  N2  A1A1U 13  
A1A1U C11 C11 C  0 1 N N N N N N -38.560 -3.612 -46.693 4.178   -2.217  3.597  C11 A1A1U 14  
A1A1U C12 C12 C  0 1 N N N N N N -39.810 -2.884 -47.104 4.488   -3.063  4.834  C12 A1A1U 15  
A1A1U O1  O1  O  0 1 N N N N N N -39.559 -1.520 -47.446 5.772   -2.696  5.348  O1  A1A1U 16  
A1A1U C13 C13 C  0 1 N N N N N N -38.835 -0.820 -46.434 6.837   -2.862  4.407  C13 A1A1U 17  
A1A1U C14 C14 C  0 1 N N N N N N -37.592 -1.560 -46.029 6.550   -2.013  3.166  C14 A1A1U 18  
A1A1U N3  N3  N  0 1 N N N N N N -34.806 -3.426 -45.617 5.644   -1.334  -0.951 N3  A1A1U 19  
A1A1U C15 C15 C  0 1 N N N N N N -33.776 -2.687 -46.003 6.318   -0.176  -1.100 C15 A1A1U 20  
A1A1U O2  O2  O  0 1 N N N N N N -33.636 -1.547 -45.565 7.169   0.138   -0.295 O2  A1A1U 21  
A1A1U C16 C16 C  0 1 N N S N N N -32.757 -3.424 -46.877 6.015   0.727   -2.267 C16 A1A1U 22  
A1A1U C17 C17 C  0 1 N N N N N N -31.467 -3.707 -46.097 6.783   0.248   -3.516 C17 A1A1U 23  
A1A1U C18 C18 C  0 1 N N R N N N -30.327 -3.506 -47.087 8.040   1.158   -3.522 C18 A1A1U 24  
A1A1U O3  O3  O  0 1 N N N N N N -30.144 -4.678 -47.874 8.554   1.314   -4.846 O3  A1A1U 25  
A1A1U C19 C19 C  0 1 N N N N N N -30.854 -2.337 -47.902 7.460   2.492   -2.990 C19 A1A1U 26  
A1A1U N4  N4  N  0 1 N N N N N N -32.277 -2.684 -48.039 6.469   2.094   -1.973 N4  A1A1U 27  
A1A1U C20 C20 C  0 1 N N N N N N -33.124 -2.440 -49.054 6.050   2.857   -0.944 C20 A1A1U 28  
A1A1U O4  O4  O  0 1 N N N N N N -34.259 -2.883 -49.023 5.293   2.395   -0.116 O4  A1A1U 29  
A1A1U C21 C21 C  0 1 N N S N N N -32.665 -1.566 -50.220 6.522   4.283   -0.822 C21 A1A1U 30  
A1A1U N5  N5  N  0 1 Y N N N N N -32.961 -2.187 -51.513 5.372   5.158   -0.580 N5  A1A1U 31  
A1A1U C22 C22 C  0 1 Y N N N N N -34.081 -2.820 -51.882 4.275   4.844   0.147  C22 A1A1U 32  
A1A1U C23 C23 C  0 1 Y N N N N N -33.883 -3.204 -53.169 3.473   5.933   0.110  C23 A1A1U 33  
A1A1U C24 C24 C  0 1 N N N N N N -34.793 -4.040 -54.007 2.127   6.085   0.770  C24 A1A1U 34  
A1A1U C25 C25 C  0 1 N N N N N N -34.430 -4.080 -55.491 2.124   5.331   2.101  C25 A1A1U 35  
A1A1U C26 C26 C  0 1 N N N N N N -35.164 -3.036 -56.318 0.757   5.485   2.772  C26 A1A1U 36  
A1A1U C27 C27 C  0 1 N N N N N N -36.671 -3.065 -56.093 -0.327  4.910   1.858  C27 A1A1U 37  
A1A1U C28 C28 C  0 1 N N N N N N -37.392 -4.308 -56.615 -1.694  5.064   2.528  C28 A1A1U 38  
A1A1U N6  N6  N  0 1 N N N N N N -38.749 -4.015 -57.087 -2.718  4.406   1.707  N6  A1A1U 39  
A1A1U C29 C29 C  0 1 N N N N N N -39.426 -5.198 -57.636 -4.067  4.731   2.188  C29 A1A1U 40  
A1A1U C30 C30 C  0 1 N N N N N N -40.869 -4.890 -58.060 -5.107  4.150   1.227  C30 A1A1U 41  
A1A1U C31 C31 C  0 1 N N N N N N -40.958 -3.680 -59.001 -4.927  2.632   1.144  C31 A1A1U 42  
A1A1U C32 C32 C  0 1 Y N N N N N -42.373 -3.252 -59.342 -5.909  2.062   0.153  C32 A1A1U 43  
A1A1U C33 C33 C  0 1 Y N N N N N -43.316 -3.221 -58.326 -5.879  2.481   -1.164 C33 A1A1U 44  
A1A1U C34 C34 C  0 1 Y N N N N N -44.639 -2.838 -58.574 -6.780  1.957   -2.075 C34 A1A1U 45  
A1A1U C35 C35 C  0 1 Y N N N N N -45.012 -2.484 -59.859 -7.704  1.021   -1.666 C35 A1A1U 46  
A1A1U C36 C36 C  0 1 Y N N N N N -44.084 -2.483 -60.891 -7.743  0.593   -0.346 C36 A1A1U 47  
A1A1U C37 C37 C  0 1 Y N N N N N -42.761 -2.885 -60.629 -6.830  1.120   0.564  C37 A1A1U 48  
A1A1U N7  N7  N  0 1 N N N N N N -44.768 -2.110 -62.096 -8.756  -0.361  -0.167 N7  A1A1U 49  
A1A1U C38 C38 C  0 1 N N N N N N -46.092 -1.863 -61.834 -9.425  -0.599  -1.313 C38 A1A1U 50  
A1A1U N8  N8  N  0 1 N N N N N N -46.986 -1.543 -62.761 -10.415 -1.450  -1.401 N8  A1A1U 51  
A1A1U C39 C39 C  0 1 N N N N N N -46.593 -1.429 -64.079 -10.849 -2.161  -0.346 C39 A1A1U 52  
A1A1U O5  O5  O  0 1 N N N N N N -47.420 -1.134 -64.944 -11.774 -2.948  -0.455 O5  A1A1U 53  
A1A1U C40 C40 C  0 1 Y N N N N N -45.194 -1.669 -64.454 -10.172 -1.959  0.946  C40 A1A1U 54  
A1A1U C41 C41 C  0 1 Y N N N N N -44.701 -1.558 -65.770 -10.551 -2.649  2.097  C41 A1A1U 55  
A1A1U CL1 CL1 CL 0 0 N N N N N N -45.641 -1.139 -67.159 -11.857 -3.791  2.044  CL1 A1A1U 56  
A1A1U C42 C42 C  0 1 Y N N N N N -43.394 -1.783 -66.065 -9.877  -2.415  3.278  C42 A1A1U 57  
A1A1U C43 C43 C  0 1 Y N N N N N -42.513 -2.147 -65.046 -8.833  -1.503  3.324  C43 A1A1U 58  
A1A1U C44 C44 C  0 1 Y N N N N N -42.958 -2.263 -63.749 -8.449  -0.814  2.192  C44 A1A1U 59  
A1A1U C45 C45 C  0 1 Y N N N N N -44.294 -2.025 -63.426 -9.122  -1.028  0.997  C45 A1A1U 60  
A1A1U C46 C46 C  0 1 N N N N N N -46.382 -2.068 -60.386 -8.796  0.271   -2.381 C46 A1A1U 61  
A1A1U C47 C47 C  0 1 N N N N N N -47.440 -3.199 -60.310 -9.828  1.245   -2.939 C47 A1A1U 62  
A1A1U C48 C48 C  0 1 N N N N N N -48.206 -3.300 -58.996 -9.172  2.132   -4.001 C48 A1A1U 63  
A1A1U C49 C49 C  0 1 N N N N N N -48.700 -1.939 -58.553 -8.617  1.255   -5.125 C49 A1A1U 64  
A1A1U C50 C50 C  0 1 N N N N N N -47.514 -1.026 -58.325 -7.570  0.295   -4.555 C50 A1A1U 65  
A1A1U C51 C51 C  0 1 N N N N N N -46.788 -0.786 -59.642 -8.221  -0.598  -3.496 C51 A1A1U 66  
A1A1U C52 C52 C  0 1 N N N N N N -40.187 -2.512 -58.404 -3.499  2.320   0.687  C52 A1A1U 67  
A1A1U C53 C53 C  0 1 N N N N N N -38.764 -2.948 -58.095 -2.506  2.953   1.664  C53 A1A1U 68  
A1A1U C54 C54 C  0 1 N N N N N N -36.915 -2.747 -54.624 -0.324  5.663   0.526  C54 A1A1U 69  
A1A1U C55 C55 C  0 1 N N N N N N -36.280 -3.790 -53.720 1.043   5.510   -0.144 C55 A1A1U 70  
A1A1U N9  N9  N  0 1 Y N N N N N -32.632 -2.854 -53.525 4.110   6.849   -0.628 N9  A1A1U 71  
A1A1U N10 N10 N  0 1 Y N N N N N -32.070 -2.218 -52.518 5.235   6.361   -1.017 N10 A1A1U 72  
A1A1U C56 C56 C  0 1 N N N N N N -33.179 -0.101 -50.020 7.504   4.397   0.345  C56 A1A1U 73  
A1A1U C57 C57 C  0 1 N N N N N N -32.914 0.378  -48.591 8.648   3.400   0.148  C57 A1A1U 74  
A1A1U C58 C58 C  0 1 N N N N N N -32.435 0.798  -51.012 8.070   5.818   0.399  C58 A1A1U 75  
A1A1U C59 C59 C  0 1 N N N N N N -34.687 0.043  -50.232 6.778   4.087   1.656  C59 A1A1U 76  
A1A1U C60 C60 C  0 1 Y N N N N N -35.769 -2.960 -42.002 4.405   -3.877  -0.850 C60 A1A1U 77  
A1A1U C61 C61 C  0 1 Y N N N N N -35.336 -3.313 -40.733 4.084   -5.187  -1.139 C61 A1A1U 78  
A1A1U H1  H1  H  0 1 N N N N N N -36.175 -5.001 -36.630 5.872   -8.690  1.585  H1  A1A1U 79  
A1A1U H2  H2  H  0 1 N N N N N N -36.344 -3.707 -37.864 4.606   -7.446  1.712  H2  A1A1U 80  
A1A1U H3  H3  H  0 1 N N N N N N -36.616 -5.423 -38.320 4.207   -9.156  2.006  H3  A1A1U 81  
A1A1U H4  H4  H  0 1 N N N N N N -31.832 -5.724 -36.538 3.622   -10.718 -2.388 H4  A1A1U 82  
A1A1U H5  H5  H  0 1 N N N N N N -32.936 -5.512 -41.598 6.590   -6.723  0.557  H5  A1A1U 83  
A1A1U H6  H6  H  0 1 N N N N N N -33.715 -4.886 -43.831 7.149   -4.379  1.053  H6  A1A1U 84  
A1A1U H7  H7  H  0 1 N N N N N N -35.788 -1.970 -44.490 6.898   -2.092  0.550  H7  A1A1U 85  
A1A1U H8  H8  H  0 1 N N N N N N -37.532 -3.834 -43.767 5.155   -0.586  1.545  H8  A1A1U 86  
A1A1U H9  H9  H  0 1 N N N N N N -36.916 -4.640 -45.249 3.913   -1.783  1.103  H9  A1A1U 87  
A1A1U H11 H11 H  0 1 N N N N N N -38.804 -4.642 -46.395 4.120   -1.166  3.881  H11 A1A1U 88  
A1A1U H12 H12 H  0 1 N N N N N N -37.843 -3.631 -47.527 3.227   -2.531  3.169  H12 A1A1U 89  
A1A1U H13 H13 H  0 1 N N N N N N -40.526 -2.913 -46.269 3.728   -2.888  5.595  H13 A1A1U 90  
A1A1U H14 H14 H  0 1 N N N N N N -40.244 -3.393 -47.977 4.493   -4.119  4.561  H14 A1A1U 91  
A1A1U H15 H15 H  0 1 N N N N N N -38.551 0.170  -46.819 7.775   -2.540  4.860  H15 A1A1U 92  
A1A1U H16 H16 H  0 1 N N N N N N -39.481 -0.699 -45.552 6.910   -3.911  4.122  H16 A1A1U 93  
A1A1U H17 H17 H  0 1 N N N N N N -36.916 -1.655 -46.891 7.331   -2.180  2.423  H17 A1A1U 94  
A1A1U H18 H18 H  0 1 N N N N N N -37.081 -1.018 -45.220 6.530   -0.959  3.443  H18 A1A1U 95  
A1A1U H19 H19 H  0 1 N N N N N N -34.997 -4.273 -46.114 5.020   -1.623  -1.635 H19 A1A1U 96  
A1A1U H20 H20 H  0 1 N N N N N N -33.193 -4.381 -47.199 4.943   0.726   -2.468 H20 A1A1U 97  
A1A1U H21 H21 H  0 1 N N N N N N -31.468 -4.740 -45.719 7.067   -0.800  -3.416 H21 A1A1U 98  
A1A1U H22 H22 H  0 1 N N N N N N -31.369 -3.008 -45.254 6.189   0.401   -4.417 H22 A1A1U 99  
A1A1U H23 H23 H  0 1 N N N N N N -29.406 -3.220 -46.557 8.806   0.770   -2.851 H23 A1A1U 100 
A1A1U H24 H24 H  0 1 N N N N N N -29.815 -5.380 -47.325 9.339   1.875   -4.900 H24 A1A1U 101 
A1A1U H25 H25 H  0 1 N N N N N N -30.360 -2.277 -48.883 8.247   3.095   -2.537 H25 A1A1U 102 
A1A1U H26 H26 H  0 1 N N N N N N -30.724 -1.385 -47.367 6.977   3.044   -3.796 H26 A1A1U 103 
A1A1U H27 H27 H  0 1 N N N N N N -31.569 -1.508 -50.141 7.018   4.582   -1.745 H27 A1A1U 104 
A1A1U H28 H28 H  0 1 N N N N N N -34.961 -2.990 -51.280 4.079   3.911   0.654  H28 A1A1U 105 
A1A1U H29 H29 H  0 1 N N N N N N -34.621 -5.069 -53.659 1.927   7.141   0.950  H29 A1A1U 106 
A1A1U H30 H30 H  0 1 N N N N N N -34.680 -5.076 -55.885 2.323   4.275   1.921  H30 A1A1U 107 
A1A1U H31 H31 H  0 1 N N N N N N -33.348 -3.907 -55.591 2.896   5.741   2.752  H31 A1A1U 108 
A1A1U H32 H32 H  0 1 N N N N N N -34.963 -3.225 -57.383 0.755   4.948   3.720  H32 A1A1U 109 
A1A1U H33 H33 H  0 1 N N N N N N -34.786 -2.040 -56.044 0.558   6.541   2.951  H33 A1A1U 110 
A1A1U H34 H34 H  0 1 N N N N N N -37.080 -2.216 -56.661 -0.127  3.853   1.678  H34 A1A1U 111 
A1A1U H35 H35 H  0 1 N N N N N N -37.453 -5.047 -55.803 -1.668  4.603   3.515  H35 A1A1U 112 
A1A1U H36 H36 H  0 1 N N N N N N -36.811 -4.728 -57.450 -1.932  6.122   2.627  H36 A1A1U 113 
A1A1U H38 H38 H  0 1 N N N N N N -39.442 -5.986 -56.869 -4.212  4.304   3.180  H38 A1A1U 114 
A1A1U H39 H39 H  0 1 N N N N N N -38.866 -5.552 -58.514 -4.183  5.814   2.238  H39 A1A1U 115 
A1A1U H40 H40 H  0 1 N N N N N N -41.465 -4.681 -57.159 -6.108  4.379   1.592  H40 A1A1U 116 
A1A1U H41 H41 H  0 1 N N N N N N -41.281 -5.770 -58.576 -4.972  4.588   0.237  H41 A1A1U 117 
A1A1U H42 H42 H  0 1 N N N N N N -40.460 -3.959 -59.941 -5.100  2.191   2.125  H42 A1A1U 118 
A1A1U H43 H43 H  0 1 N N N N N N -43.024 -3.498 -57.324 -5.154  3.216   -1.482 H43 A1A1U 119 
A1A1U H44 H44 H  0 1 N N N N N N -45.361 -2.819 -57.771 -6.760  2.283   -3.104 H44 A1A1U 120 
A1A1U H45 H45 H  0 1 N N N N N N -42.040 -2.909 -61.433 -6.848  0.796   1.595  H45 A1A1U 121 
A1A1U H46 H46 H  0 1 N N N N N N -43.040 -1.681 -67.080 -10.166 -2.945  4.174  H46 A1A1U 122 
A1A1U H47 H47 H  0 1 N N N N N N -41.476 -2.339 -65.277 -8.315  -1.331  4.256  H47 A1A1U 123 
A1A1U H48 H48 H  0 1 N N N N N N -42.263 -2.542 -62.971 -7.635  -0.106  2.238  H48 A1A1U 124 
A1A1U H49 H49 H  0 1 N N N N N N -48.171 -3.033 -61.115 -10.649 0.687   -3.389 H49 A1A1U 125 
A1A1U H50 H50 H  0 1 N N N N N N -46.924 -4.156 -60.475 -10.213 1.869   -2.132 H50 A1A1U 126 
A1A1U H51 H51 H  0 1 N N N N N N -49.068 -3.969 -59.132 -9.913  2.820   -4.409 H51 A1A1U 127 
A1A1U H52 H52 H  0 1 N N N N N N -47.541 -3.711 -58.222 -8.359  2.700   -3.548 H52 A1A1U 128 
A1A1U H53 H53 H  0 1 N N N N N N -49.348 -1.512 -59.332 -9.429  0.682   -5.573 H53 A1A1U 129 
A1A1U H54 H54 H  0 1 N N N N N N -49.270 -2.042 -57.618 -8.156  1.886   -5.884 H54 A1A1U 130 
A1A1U H55 H55 H  0 1 N N N N N N -46.824 -1.495 -57.608 -7.171  -0.325  -5.358 H55 A1A1U 131 
A1A1U H56 H56 H  0 1 N N N N N N -47.865 -0.065 -57.921 -6.761  0.867   -4.102 H56 A1A1U 132 
A1A1U H57 H57 H  0 1 N N N N N N -45.877 -0.207 -59.432 -7.473  -1.273  -3.080 H57 A1A1U 133 
A1A1U H58 H58 H  0 1 N N N N N N -47.450 -0.202 -60.298 -9.021  -1.180  -3.953 H58 A1A1U 134 
A1A1U H59 H59 H  0 1 N N N N N N -40.167 -1.680 -59.123 -3.352  1.240   0.667  H59 A1A1U 135 
A1A1U H60 H60 H  0 1 N N N N N N -40.679 -2.184 -57.477 -3.339  2.728   -0.311 H60 A1A1U 136 
A1A1U H61 H61 H  0 1 N N N N N N -38.292 -3.318 -59.018 -1.488  2.745   1.333  H61 A1A1U 137 
A1A1U H62 H62 H  0 1 N N N N N N -38.198 -2.085 -57.714 -2.658  2.534   2.659  H62 A1A1U 138 
A1A1U H63 H63 H  0 1 N N N N N N -36.482 -1.762 -54.394 -1.096  5.254   -0.125 H63 A1A1U 139 
A1A1U H64 H64 H  0 1 N N N N N N -37.999 -2.724 -54.438 -0.523  6.720   0.706  H64 A1A1U 140 
A1A1U H65 H65 H  0 1 N N N N N N -36.379 -3.452 -52.678 1.045   6.047   -1.093 H65 A1A1U 141 
A1A1U H66 H66 H  0 1 N N N N N N -36.822 -4.738 -53.851 1.242   4.453   -0.324 H66 A1A1U 142 
A1A1U H67 H67 H  0 1 N N N N N N -33.450 -0.270 -47.881 9.207   3.661   -0.750 H67 A1A1U 143 
A1A1U H68 H68 H  0 1 N N N N N N -31.835 0.334  -48.384 9.312   3.434   1.012  H68 A1A1U 144 
A1A1U H69 H69 H  0 1 N N N N N N -33.267 1.414  -48.480 8.240   2.395   0.043  H69 A1A1U 145 
A1A1U H70 H70 H  0 1 N N N N N N -31.351 0.694  -50.859 7.255   6.528   0.539  H70 A1A1U 146 
A1A1U H71 H71 H  0 1 N N N N N N -32.691 0.500  -52.040 8.770   5.899   1.230  H71 A1A1U 147 
A1A1U H72 H72 H  0 1 N N N N N N -32.730 1.845  -50.850 8.587   6.038   -0.535 H72 A1A1U 148 
A1A1U H73 H73 H  0 1 N N N N N N -35.221 -0.603 -49.520 6.375   3.075   1.618  H73 A1A1U 149 
A1A1U H74 H74 H  0 1 N N N N N N -34.982 1.090  -50.070 7.478   4.169   2.487  H74 A1A1U 150 
A1A1U H75 H75 H  0 1 N N N N N N -34.943 -0.255 -51.260 5.963   4.798   1.796  H75 A1A1U 151 
A1A1U H76 H76 H  0 1 N N N N N N -36.581 -2.256 -42.109 3.796   -3.074  -1.240 H76 A1A1U 152 
A1A1U H77 H77 H  0 1 N N N N N N -35.800 -2.861 -39.869 3.224   -5.410  -1.753 H77 A1A1U 153 
# 
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 
A1A1U CL1 C41 SING N N 1   
A1A1U C42 C41 DOUB Y N 2   
A1A1U C42 C43 SING Y N 3   
A1A1U C41 C40 SING Y N 4   
A1A1U C43 C44 DOUB Y N 5   
A1A1U O5  C39 DOUB N N 6   
A1A1U C40 C39 SING N N 7   
A1A1U C40 C45 DOUB Y N 8   
A1A1U C39 N8  SING N N 9   
A1A1U C44 C45 SING Y N 10  
A1A1U C45 N7  SING N N 11  
A1A1U N8  C38 DOUB N N 12  
A1A1U N7  C38 SING N N 13  
A1A1U N7  C36 SING N N 14  
A1A1U C38 C46 SING N N 15  
A1A1U C36 C37 DOUB Y N 16  
A1A1U C36 C35 SING Y N 17  
A1A1U C37 C32 SING Y N 18  
A1A1U C46 C47 SING N N 19  
A1A1U C46 C35 SING N N 20  
A1A1U C46 C51 SING N N 21  
A1A1U C47 C48 SING N N 22  
A1A1U C35 C34 DOUB Y N 23  
A1A1U C51 C50 SING N N 24  
A1A1U C32 C31 SING N N 25  
A1A1U C32 C33 DOUB Y N 26  
A1A1U C31 C52 SING N N 27  
A1A1U C31 C30 SING N N 28  
A1A1U C48 C49 SING N N 29  
A1A1U C34 C33 SING Y N 30  
A1A1U C49 C50 SING N N 31  
A1A1U C52 C53 SING N N 32  
A1A1U C53 N6  SING N N 33  
A1A1U C30 C29 SING N N 34  
A1A1U C29 N6  SING N N 35  
A1A1U N6  C28 SING N N 36  
A1A1U C28 C27 SING N N 37  
A1A1U C26 C27 SING N N 38  
A1A1U C26 C25 SING N N 39  
A1A1U C27 C54 SING N N 40  
A1A1U C25 C24 SING N N 41  
A1A1U C54 C55 SING N N 42  
A1A1U C24 C55 SING N N 43  
A1A1U C24 C23 SING N N 44  
A1A1U N9  C23 SING Y N 45  
A1A1U N9  N10 DOUB Y N 46  
A1A1U C23 C22 DOUB Y N 47  
A1A1U N10 N5  SING Y N 48  
A1A1U C22 N5  SING Y N 49  
A1A1U N5  C21 SING N N 50  
A1A1U C58 C56 SING N N 51  
A1A1U C59 C56 SING N N 52  
A1A1U C21 C56 SING N N 53  
A1A1U C21 C20 SING N N 54  
A1A1U C56 C57 SING N N 55  
A1A1U C20 O4  DOUB N N 56  
A1A1U C20 N4  SING N N 57  
A1A1U N4  C19 SING N N 58  
A1A1U N4  C16 SING N N 59  
A1A1U C19 C18 SING N N 60  
A1A1U O3  C18 SING N N 61  
A1A1U O1  C12 SING N N 62  
A1A1U O1  C13 SING N N 63  
A1A1U C12 C11 SING N N 64  
A1A1U C18 C17 SING N N 65  
A1A1U C16 C17 SING N N 66  
A1A1U C16 C15 SING N N 67  
A1A1U C11 N2  SING N N 68  
A1A1U C13 C14 SING N N 69  
A1A1U C14 N2  SING N N 70  
A1A1U C15 N3  SING N N 71  
A1A1U C15 O2  DOUB N N 72  
A1A1U N3  C9  SING N N 73  
A1A1U N2  C10 SING N N 74  
A1A1U C10 C9  SING N N 75  
A1A1U C9  C8  SING N N 76  
A1A1U C8  C7  DOUB Y N 77  
A1A1U C8  C60 SING Y N 78  
A1A1U C7  C6  SING Y N 79  
A1A1U C60 C61 DOUB Y N 80  
A1A1U C6  C5  DOUB Y N 81  
A1A1U C61 C5  SING Y N 82  
A1A1U C5  C4  SING N N 83  
A1A1U C4  S1  SING Y N 84  
A1A1U C4  C2  DOUB Y N 85  
A1A1U S1  C3  SING Y N 86  
A1A1U C2  C1  SING N N 87  
A1A1U C2  N1  SING Y N 88  
A1A1U C3  N1  DOUB Y N 89  
A1A1U C1  H1  SING N N 90  
A1A1U C1  H2  SING N N 91  
A1A1U C1  H3  SING N N 92  
A1A1U C3  H4  SING N N 93  
A1A1U C6  H5  SING N N 94  
A1A1U C7  H6  SING N N 95  
A1A1U C9  H7  SING N N 96  
A1A1U C10 H8  SING N N 97  
A1A1U C10 H9  SING N N 98  
A1A1U C11 H11 SING N N 99  
A1A1U C11 H12 SING N N 100 
A1A1U C12 H13 SING N N 101 
A1A1U C12 H14 SING N N 102 
A1A1U C13 H15 SING N N 103 
A1A1U C13 H16 SING N N 104 
A1A1U C14 H17 SING N N 105 
A1A1U C14 H18 SING N N 106 
A1A1U N3  H19 SING N N 107 
A1A1U C16 H20 SING N N 108 
A1A1U C17 H21 SING N N 109 
A1A1U C17 H22 SING N N 110 
A1A1U C18 H23 SING N N 111 
A1A1U O3  H24 SING N N 112 
A1A1U C19 H25 SING N N 113 
A1A1U C19 H26 SING N N 114 
A1A1U C21 H27 SING N N 115 
A1A1U C22 H28 SING N N 116 
A1A1U C24 H29 SING N N 117 
A1A1U C25 H30 SING N N 118 
A1A1U C25 H31 SING N N 119 
A1A1U C26 H32 SING N N 120 
A1A1U C26 H33 SING N N 121 
A1A1U C27 H34 SING N N 122 
A1A1U C28 H35 SING N N 123 
A1A1U C28 H36 SING N N 124 
A1A1U C29 H38 SING N N 125 
A1A1U C29 H39 SING N N 126 
A1A1U C30 H40 SING N N 127 
A1A1U C30 H41 SING N N 128 
A1A1U C31 H42 SING N N 129 
A1A1U C33 H43 SING N N 130 
A1A1U C34 H44 SING N N 131 
A1A1U C37 H45 SING N N 132 
A1A1U C42 H46 SING N N 133 
A1A1U C43 H47 SING N N 134 
A1A1U C44 H48 SING N N 135 
A1A1U C47 H49 SING N N 136 
A1A1U C47 H50 SING N N 137 
A1A1U C48 H51 SING N N 138 
A1A1U C48 H52 SING N N 139 
A1A1U C49 H53 SING N N 140 
A1A1U C49 H54 SING N N 141 
A1A1U C50 H55 SING N N 142 
A1A1U C50 H56 SING N N 143 
A1A1U C51 H57 SING N N 144 
A1A1U C51 H58 SING N N 145 
A1A1U C52 H59 SING N N 146 
A1A1U C52 H60 SING N N 147 
A1A1U C53 H61 SING N N 148 
A1A1U C53 H62 SING N N 149 
A1A1U C54 H63 SING N N 150 
A1A1U C54 H64 SING N N 151 
A1A1U C55 H65 SING N N 152 
A1A1U C55 H66 SING N N 153 
A1A1U C57 H67 SING N N 154 
A1A1U C57 H68 SING N N 155 
A1A1U C57 H69 SING N N 156 
A1A1U C58 H70 SING N N 157 
A1A1U C58 H71 SING N N 158 
A1A1U C58 H72 SING N N 159 
A1A1U C59 H73 SING N N 160 
A1A1U C59 H74 SING N N 161 
A1A1U C59 H75 SING N N 162 
A1A1U C60 H76 SING N N 163 
A1A1U C61 H77 SING N N 164 
# 
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 
A1A1U SMILES           ACDLabs              12.01 "Clc1cccc2c1C(=O)N=C1N2c2cc(ccc2C21CCCCC2)C1CCN(CC1)CC1CCC(CC1)c1cn(nn1)C(C(=O)N1CC(O)CC1C(=O)NC(CN1CCOCC1)c1ccc(cc1)c1scnc1C)C(C)(C)C"                                                                                                                                                                                                                                                                              
A1A1U InChI            InChI                1.06  "InChI=1S/C61H75ClN10O5S/c1-38-54(78-37-63-38)43-17-15-41(16-18-43)48(35-69-27-29-77-30-28-69)64-56(74)52-32-45(73)34-70(52)58(76)55(60(2,3)4)71-36-49(66-67-71)42-13-11-39(12-14-42)33-68-25-21-40(22-26-68)44-19-20-46-51(31-44)72-50-10-8-9-47(62)53(50)57(75)65-59(72)61(46)23-6-5-7-24-61/h8-10,15-20,31,36-37,39-40,42,45,48,52,55,73H,5-7,11-14,21-30,32-35H2,1-4H3,(H,64,74)/t39-,42-,45-,48+,52+,55-/m1/s1" 
A1A1U InChIKey         InChI                1.06  BVUYRGJLEBFFDR-ORLXDOOTSA-N                                                                                                                                                                                                                                                                                                                                                                                          
A1A1U SMILES_CANONICAL CACTVS               3.385 "Cc1ncsc1c2ccc(cc2)[C@H](CN3CCOCC3)NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](n5cc(nn5)[C@@H]6CC[C@H](CC6)CN7CC[C@H](CC7)c8ccc9c(c8)N%10c%11cccc(Cl)c%11C(=O)N=C%10C9%12CCCCC%12)C(C)(C)C"                                                                                                                                                                                                                                
A1A1U SMILES           CACTVS               3.385 "Cc1ncsc1c2ccc(cc2)[CH](CN3CCOCC3)NC(=O)[CH]4C[CH](O)CN4C(=O)[CH](n5cc(nn5)[CH]6CC[CH](CC6)CN7CC[CH](CC7)c8ccc9c(c8)N%10c%11cccc(Cl)c%11C(=O)N=C%10C9%12CCCCC%12)C(C)(C)C"                                                                                                                                                                                                                                           
A1A1U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(scn1)c2ccc(cc2)[C@H](CN3CCOCC3)NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@H](C(C)(C)C)n5cc(nn5)C6CCC(CC6)CN7CCC(CC7)c8ccc9c(c8)N1c2cccc(c2C(=O)N=C1C91CCCCC1)Cl)O"                                                                                                                                                                                                                                                         
A1A1U SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(scn1)c2ccc(cc2)C(CN3CCOCC3)NC(=O)C4CC(CN4C(=O)C(C(C)(C)C)n5cc(nn5)C6CCC(CC6)CN7CCC(CC7)c8ccc9c(c8)N1c2cccc(c2C(=O)N=C1C91CCCCC1)Cl)O"                                                                                                                                                                                                                                                                          
# 
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 
A1A1U "SYSTEMATIC NAME" ACDLabs              12.01 "(4R)-1-[(2S)-2-{4-[(1S,4S)-4-({4-[(12'S)-4'-chloro-5'-oxo-5'H-spiro[cyclohexane-1,7'-indolo[1,2-a]quinazolin]-10'-yl]piperidin-1-yl}methyl)cyclohexyl]-1H-1,2,3-triazol-1-yl}-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-(morpholin-4-yl)ethyl]-L-prolinamide"                        
A1A1U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S},4~{R})-1-[(2~{S})-2-[4-[4-[[4-(4'-chloranyl-5'-oxidanylidene-spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]-1,2,3-triazol-1-yl]-3,3-dimethyl-butanoyl]-~{N}-[(1~{R})-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-morpholin-4-yl-ethyl]-4-oxidanyl-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 
A1A1U "Create component" 2024-08-13 RCSB 
A1A1U "Initial release"  2025-08-20 RCSB 
# 
