data_A1CRY
# 
_chem_comp.id                                    A1CRY 
_chem_comp.name                                  "(5M)-4-{4-[(4-{4-[2-({7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-propanoylpiperazin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl}oxy)ethyl]piperazine-1-carbonyl}piperidin-1-yl)methyl]phenyl}-5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4H-1,2,4-triazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C57 H66 Cl N13 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         RNK07311 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-09-02 
_chem_comp.pdbx_modified_date                    2025-10-10 
_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                        1064.670 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CRY 
_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        9XZ1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1CRY N1  N1  N  0 1 N N N N N N 22.708 -18.983 10.766 -8.205  -3.072 0.596  N1  A1CRY 1   
A1CRY N3  N2  N  0 1 N N N N N N 27.256 -12.890 11.927 -8.626  4.386  2.069  N3  A1CRY 2   
A1CRY C4  C1  C  0 1 Y N N N N N 22.494 -23.788 9.828  -10.668 -7.182 -0.263 C4  A1CRY 3   
A1CRY C5  C2  C  0 1 Y N N N N N 21.929 -22.497 9.794  -9.618  -6.505 0.380  C5  A1CRY 4   
A1CRY C6  C3  C  0 1 Y N N N N N 20.651 -22.274 9.232  -8.736  -7.180 1.242  C6  A1CRY 5   
A1CRY C7  C4  C  0 1 Y N N N N N 20.108 -21.034 9.184  -7.727  -6.500 1.852  C7  A1CRY 6   
A1CRY C8  C5  C  0 1 Y N N N N N 20.808 -19.937 9.698  -7.549  -5.136 1.639  C8  A1CRY 7   
A1CRY C10 C6  C  0 1 N N N N N N 22.498 -17.705 10.081 -8.291  -2.330 1.864  C10 A1CRY 8   
A1CRY N12 N3  N  0 1 N N N N N N 22.011 -16.683 32.027 11.599  4.394  -1.897 N12 A1CRY 9   
A1CRY C13 C7  C  0 1 Y N N N N N 23.086 -17.574 12.787 -6.687  -1.330 -0.189 C13 A1CRY 10  
A1CRY C15 C8  C  0 1 Y N N N N N 24.094 -15.410 12.574 -7.114  0.943  0.396  C15 A1CRY 11  
A1CRY C17 C9  C  0 1 N N N N N N 25.958 -12.247 12.164 -7.676  3.609  2.879  C17 A1CRY 12  
A1CRY C20 C10 C  0 1 N N N N N N 29.031 -10.045 13.014 -8.172  7.939  3.175  C20 A1CRY 13  
A1CRY C21 C11 C  0 1 N N S N N N 27.211 -14.334 11.583 -9.494  3.661  1.128  C21 A1CRY 14  
A1CRY C22 C12 C  0 1 N N N N N N 27.660 -15.210 12.743 -10.232 4.661  0.235  C22 A1CRY 15  
A1CRY C24 C13 C  0 1 N N N N N N 25.824 -14.733 11.013 -8.619  2.747  0.264  C24 A1CRY 16  
A1CRY C26 C14 C  0 1 N N N N N N 23.936 -14.875 16.480 -3.914  -0.213 -2.811 C26 A1CRY 17  
A1CRY C28 C15 C  0 1 N N N N N N 21.739 -14.016 19.275 -1.130  2.087  -3.765 C28 A1CRY 18  
A1CRY CL1 CL1 CL 0 0 N N N N N N 25.000 -20.440 11.419 -10.142 -2.741 -0.988 CL1 A1CRY 19  
A1CRY C1  C16 C  0 1 Y N N N N N 23.956 -21.688 10.836 -10.329 -4.444 -0.704 C1  A1CRY 20  
A1CRY C2  C17 C  0 1 Y N N N N N 24.484 -22.947 10.851 -11.340 -5.132 -1.307 C2  A1CRY 21  
A1CRY C3  C18 C  0 1 Y N N N N N 23.731 -24.008 10.340 -11.505 -6.498 -1.090 C3  A1CRY 22  
A1CRY C9  C19 C  0 1 Y N N N N N 22.080 -20.087 10.222 -8.392  -4.437 0.802  C9  A1CRY 23  
A1CRY C11 C20 C  0 1 N N N N N N 23.594 -16.746 10.471 -8.444  -0.841 1.547  C11 A1CRY 24  
A1CRY C12 C21 C  0 1 N N N N N N 22.497 -18.832 12.220 -6.920  -2.811 -0.062 C12 A1CRY 25  
A1CRY C14 C22 C  0 1 Y N N N N N 23.596 -16.570 11.967 -7.391  -0.417 0.561  C14 A1CRY 26  
A1CRY N2  N4  N  0 1 N N N N N N 24.689 -14.369 11.881 -7.798  1.894  1.135  N2  A1CRY 27  
A1CRY C16 C23 C  0 1 N N N N N N 24.938 -13.199 12.733 -6.873  2.696  1.946  C16 A1CRY 28  
A1CRY C18 C24 C  0 1 N N N N N N 28.428 -12.220 11.866 -8.703  5.726  2.189  C18 A1CRY 29  
A1CRY C19 C25 C  0 1 N N N N N N 28.411 -10.692 11.793 -7.907  6.434  3.255  C19 A1CRY 30  
A1CRY O1  O1  O  0 1 N N N N N N 29.499 -12.814 11.787 -9.412  6.362  1.438  O1  A1CRY 31  
A1CRY C23 C26 C  0 1 N N N N N N 27.892 -16.579 12.289 -11.267 5.350  1.022  C23 A1CRY 32  
A1CRY N4  N5  N  0 1 N N N N N N 27.993 -17.664 11.898 -12.067 5.882  1.629  N4  A1CRY 33  
A1CRY N5  N6  N  0 1 Y N N N N N 24.022 -15.276 13.903 -6.185  1.310  -0.481 N5  A1CRY 34  
A1CRY C25 C27 C  0 1 Y N N N N N 23.507 -16.271 14.631 -5.531  0.402  -1.186 C25 A1CRY 35  
A1CRY O2  O2  O  0 1 N N N N N N 23.441 -16.110 15.949 -4.591  0.806  -2.073 O2  A1CRY 36  
A1CRY C27 C28 C  0 1 N N N N N N 23.607 -14.823 17.951 -2.897  0.431  -3.755 C27 A1CRY 37  
A1CRY N6  N7  N  0 1 N N N N N N 22.170 -14.978 18.232 -1.837  1.076  -2.968 N6  A1CRY 38  
A1CRY C29 C29 C  0 1 N N N N N N 20.295 -14.219 19.684 -0.162  2.859  -2.863 C29 A1CRY 39  
A1CRY N7  N8  N  0 1 N N N N N N 20.050 -15.615 20.045 0.706   1.892  -2.174 N7  A1CRY 40  
A1CRY C30 C30 C  0 1 N N N N N N 19.489 -16.085 21.173 2.046   2.030  -2.191 C30 A1CRY 41  
A1CRY C31 C31 C  0 1 N N N N N N 19.198 -15.146 22.338 2.922   0.971  -1.573 C31 A1CRY 42  
A1CRY C32 C32 C  0 1 N N N N N N 17.727 -14.732 22.432 3.292   -0.070 -2.633 C32 A1CRY 43  
A1CRY C33 C33 C  0 1 N N N N N N 17.525 -13.769 23.589 4.229   -1.110 -2.015 C33 A1CRY 44  
A1CRY C34 C34 C  0 1 N N N N N N 19.623 -15.742 23.665 4.201   1.615  -1.033 C34 A1CRY 45  
A1CRY C35 C35 C  0 1 N N N N N N 19.416 -14.737 24.785 5.113   0.527  -0.461 C35 A1CRY 46  
A1CRY N8  N9  N  0 1 N N N N N N 18.019 -14.292 24.873 5.439   -0.444 -1.514 N8  A1CRY 47  
A1CRY C36 C36 C  0 1 N N N N N N 17.899 -13.258 25.918 6.422   -1.426 -1.038 C36 A1CRY 48  
A1CRY C37 C37 C  0 1 Y N N N N N 18.089 -13.822 27.304 7.732   -0.733 -0.764 C37 A1CRY 49  
A1CRY C38 C38 C  0 1 Y N N N N N 19.071 -13.336 28.143 8.673   -0.613 -1.770 C38 A1CRY 50  
A1CRY C39 C39 C  0 1 Y N N N N N 19.264 -13.885 29.400 9.875   0.021  -1.522 C39 A1CRY 51  
A1CRY C40 C40 C  0 1 Y N N N N N 17.347 -14.903 27.723 7.988   -0.213 0.491  C40 A1CRY 52  
A1CRY C41 C41 C  0 1 Y N N N N N 17.538 -15.460 28.972 9.187   0.423  0.746  C41 A1CRY 53  
A1CRY C42 C42 C  0 1 Y N N N N N 18.516 -14.969 29.791 10.137  0.539  -0.260 C42 A1CRY 54  
A1CRY N9  N10 N  0 1 Y N N N N N 18.661 -15.483 31.116 11.354  1.183  -0.005 N9  A1CRY 55  
A1CRY C43 C43 C  0 1 Y N N N N N 17.683 -15.356 32.079 12.361  0.749  0.807  C43 A1CRY 56  
A1CRY C44 C44 C  0 1 Y N N N N N 16.360 -14.759 31.842 12.376  -0.500 1.592  C44 A1CRY 57  
A1CRY C45 C45 C  0 1 Y N N N N N 16.291 -13.474 31.300 12.015  -1.709 0.993  C45 A1CRY 58  
A1CRY C46 C46 C  0 1 Y N N N N N 15.076 -12.892 30.978 12.029  -2.873 1.729  C46 A1CRY 59  
A1CRY C47 C47 C  0 1 N N N N N N 15.060 -11.459 30.485 11.640  -4.177 1.081  C47 A1CRY 60  
A1CRY C48 C48 C  0 1 N N N N N N 16.142 -11.163 29.445 10.202  -4.081 0.567  C48 A1CRY 61  
A1CRY C49 C49 C  0 1 N N N N N N 15.195 -10.533 31.698 12.582  -4.465 -0.090 C49 A1CRY 62  
A1CRY C50 C50 C  0 1 Y N N N N N 13.899 -13.582 31.285 12.403  -2.849 3.068  C50 A1CRY 63  
A1CRY O3  O3  O  0 1 N N N N N N 12.695 -12.990 31.015 12.415  -4.001 3.787  O3  A1CRY 64  
A1CRY C51 C51 C  0 1 Y N N N N N 13.946 -14.878 31.811 12.763  -1.654 3.673  C51 A1CRY 65  
A1CRY C52 C52 C  0 1 Y N N N N N 15.179 -15.468 32.107 12.758  -0.479 2.942  C52 A1CRY 66  
A1CRY O4  O4  O  0 1 N N N N N N 15.234 -16.731 32.632 13.116  0.691  3.530  O4  A1CRY 67  
A1CRY N10 N11 N  0 1 Y N N N N N 18.106 -15.857 33.219 13.322  1.656  0.759  N10 A1CRY 68  
A1CRY N11 N12 N  0 1 Y N N N N N 19.416 -16.337 33.012 12.980  2.616  -0.023 N11 A1CRY 69  
A1CRY C53 C53 C  0 1 Y N N N N N 19.738 -16.057 31.765 11.786  2.382  -0.527 C53 A1CRY 70  
A1CRY C54 C54 C  0 1 N N N N N N 21.031 -16.434 31.178 11.050  3.240  -1.468 C54 A1CRY 71  
A1CRY O5  O5  O  0 1 N N N N N N 21.149 -16.585 29.970 9.947   2.909  -1.859 O5  A1CRY 72  
A1CRY O6  O6  O  0 1 N N N N N N 19.240 -17.286 21.246 2.548   3.008  -2.704 O6  A1CRY 73  
A1CRY C55 C55 C  0 1 N N N N N N 20.430 -16.533 18.972 0.072   0.769  -1.466 C55 A1CRY 74  
A1CRY C56 C56 C  0 1 N N N N N N 21.899 -16.353 18.674 -0.905  0.079  -2.423 C56 A1CRY 75  
A1CRY N13 N13 N  0 1 Y N N N N N 23.043 -17.409 14.126 -5.772  -0.891 -1.047 N13 A1CRY 76  
A1CRY C57 C57 C  0 1 Y N N N N N 22.661 -21.404 10.308 -9.447  -5.117 0.156  C57 A1CRY 77  
A1CRY H1  H1  H  0 1 N N N N N N 21.929 -24.621 9.437  -10.808 -8.241 -0.105 H1  A1CRY 78  
A1CRY H2  H2  H  0 1 N N N N N N 20.096 -23.110 8.833  -8.858  -8.239 1.419  H2  A1CRY 79  
A1CRY H3  H3  H  0 1 N N N N N N 19.131 -20.891 8.747  -7.054  -7.027 2.512  H3  A1CRY 80  
A1CRY H4  H4  H  0 1 N N N N N N 20.349 -18.959 9.686  -6.741  -4.619 2.136  H4  A1CRY 81  
A1CRY H5  H5  H  0 1 N N N N N N 21.523 -17.287 10.373 -9.155  -2.675 2.431  H5  A1CRY 82  
A1CRY H6  H6  H  0 1 N N N N N N 22.518 -17.864 8.993  -7.382  -2.489 2.443  H6  A1CRY 83  
A1CRY H7  H7  H  0 1 N N N N N N 22.894 -17.009 31.690 12.479  4.658  -1.586 H7  A1CRY 84  
A1CRY H8  H8  H  0 1 N N N N N N 21.870 -16.545 33.007 11.114  4.960  -2.518 H8  A1CRY 85  
A1CRY H9  H9  H  0 1 N N N N N N 26.099 -11.417 12.872 -6.999  4.286  3.400  H9  A1CRY 86  
A1CRY H10 H10 H  0 1 N N N N N N 25.579 -11.854 11.209 -8.221  3.003  3.603  H10 A1CRY 87  
A1CRY H11 H11 H  0 1 N N N N N N 28.992 -8.951  12.909 -7.874  8.308  2.194  H11 A1CRY 88  
A1CRY H12 H12 H  0 1 N N N N N N 28.473 -10.347 13.912 -9.235  8.129  3.328  H12 A1CRY 89  
A1CRY H13 H13 H  0 1 N Y N N N N 30.078 -10.368 13.108 -7.597  8.451  3.946  H13 A1CRY 90  
A1CRY H14 H14 H  0 1 N N N N N N 27.935 -14.494 10.770 -10.217 3.063  1.684  H14 A1CRY 91  
A1CRY H15 H15 H  0 1 N N N N N N 28.592 -14.805 13.163 -9.523  5.392  -0.153 H15 A1CRY 92  
A1CRY H16 H16 H  0 1 N N N N N N 26.879 -15.213 13.518 -10.699 4.130  -0.595 H16 A1CRY 93  
A1CRY H17 H17 H  0 1 N N N N N N 25.692 -14.231 10.043 -9.255  2.121  -0.362 H17 A1CRY 94  
A1CRY H18 H18 H  0 1 N N N N N N 25.811 -15.823 10.867 -7.970  3.354  -0.367 H18 A1CRY 95  
A1CRY H19 H19 H  0 1 N N N N N N 25.026 -14.821 16.341 -3.397  -0.879 -2.119 H19 A1CRY 96  
A1CRY H20 H20 H  0 1 N N N N N N 23.458 -14.030 15.962 -4.638  -0.784 -3.391 H20 A1CRY 97  
A1CRY H21 H21 H  0 1 N N N N N N 22.379 -14.145 20.161 -0.572  1.596  -4.562 H21 A1CRY 98  
A1CRY H22 H22 H  0 1 N N N N N N 21.855 -12.995 18.884 -1.852  2.778  -4.200 H22 A1CRY 99  
A1CRY H23 H23 H  0 1 N N N N N N 25.471 -23.121 11.253 -12.023 -4.610 -1.962 H23 A1CRY 100 
A1CRY H24 H24 H  0 1 N N N N N N 24.136 -25.009 10.353 -12.308 -7.022 -1.587 H24 A1CRY 101 
A1CRY H25 H25 H  0 1 N N N N N N 24.566 -17.148 10.147 -9.432  -0.661 1.122  H25 A1CRY 102 
A1CRY H26 H26 H  0 1 N N N N N N 23.420 -15.773 9.987  -8.335  -0.263 2.465  H26 A1CRY 103 
A1CRY H27 H27 H  0 1 N N N N N N 21.414 -18.827 12.415 -6.117  -3.254 0.526  H27 A1CRY 104 
A1CRY H28 H28 H  0 1 N N N N N N 22.958 -19.691 12.729 -6.926  -3.261 -1.055 H28 A1CRY 105 
A1CRY H29 H29 H  0 1 N N N N N N 23.990 -12.656 12.865 -6.248  3.304  1.291  H29 A1CRY 106 
A1CRY H30 H30 H  0 1 N N N N N N 25.298 -13.551 13.711 -6.242  2.034  2.539  H30 A1CRY 107 
A1CRY H31 H31 H  0 1 N N N N N N 28.973 -10.375 10.902 -6.845  6.244  3.102  H31 A1CRY 108 
A1CRY H32 H32 H  0 1 N N N N N N 27.368 -10.355 11.707 -8.205  6.064  4.236  H32 A1CRY 109 
A1CRY H33 H33 H  0 1 N N N N N N 24.152 -15.632 18.459 -2.459  -0.336 -4.394 H33 A1CRY 110 
A1CRY H34 H34 H  0 1 N N N N N N 23.938 -13.852 18.349 -3.396  1.177  -4.373 H34 A1CRY 111 
A1CRY H36 H36 H  0 1 N N N N N N 20.072 -13.578 20.549 0.447   3.530  -3.469 H36 A1CRY 112 
A1CRY H37 H37 H  0 1 N N N N N N 19.640 -13.943 18.844 -0.725  3.433  -2.128 H37 A1CRY 113 
A1CRY H38 H38 H  0 1 N N N N N N 19.788 -14.231 22.180 2.385   0.485  -0.757 H38 A1CRY 114 
A1CRY H39 H39 H  0 1 N N N N N N 17.427 -14.241 21.494 2.388   -0.563 -2.991 H39 A1CRY 115 
A1CRY H40 H40 H  0 1 N N N N N N 17.107 -15.627 22.592 3.793   0.422  -3.467 H40 A1CRY 116 
A1CRY H41 H41 H  0 1 N N N N N N 18.060 -12.835 23.363 3.723   -1.611 -1.190 H41 A1CRY 117 
A1CRY H42 H42 H  0 1 N N N N N N 16.449 -13.561 23.687 4.506   -1.844 -2.771 H42 A1CRY 118 
A1CRY H43 H43 H  0 1 N N N N N N 19.022 -16.641 23.868 4.717   2.134  -1.841 H43 A1CRY 119 
A1CRY H44 H44 H  0 1 N N N N N N 20.687 -16.016 23.615 3.947   2.326  -0.247 H44 A1CRY 120 
A1CRY H45 H45 H  0 1 N N N N N N 19.701 -15.205 25.739 6.031   0.981  -0.088 H45 A1CRY 121 
A1CRY H46 H46 H  0 1 N N N N N N 20.057 -13.862 24.600 4.602   0.018  0.357  H46 A1CRY 122 
A1CRY H48 H48 H  0 1 N N N N N N 18.663 -12.486 25.742 6.058   -1.890 -0.122 H48 A1CRY 123 
A1CRY H49 H49 H  0 1 N N N N N N 16.899 -12.805 25.854 6.569   -2.191 -1.800 H49 A1CRY 124 
A1CRY H50 H50 H  0 1 N N N N N N 19.696 -12.518 27.816 8.469   -1.016 -2.751 H50 A1CRY 125 
A1CRY H51 H51 H  0 1 N N N N N N 19.999 -13.463 30.069 10.610  0.113  -2.308 H51 A1CRY 126 
A1CRY H52 H52 H  0 1 N N N N N N 16.602 -15.323 27.063 7.249   -0.304 1.274  H52 A1CRY 127 
A1CRY H53 H53 H  0 1 N N N N N N 16.917 -16.280 29.300 9.386   0.830  1.727  H53 A1CRY 128 
A1CRY H54 H54 H  0 1 N N N N N N 17.204 -12.923 31.128 11.724  -1.731 -0.047 H54 A1CRY 129 
A1CRY H55 H55 H  0 1 N N N N N N 14.082 -11.268 30.020 11.712  -4.982 1.812  H55 A1CRY 130 
A1CRY H56 H56 H  0 1 N N N N N N 16.073 -10.111 29.133 10.130  -3.276 -0.164 H56 A1CRY 131 
A1CRY H57 H57 H  0 1 N N N N N N 17.133 -11.351 29.884 9.920   -5.024 0.098  H57 A1CRY 132 
A1CRY H58 H58 H  0 1 N N N N N N 15.998 -11.815 28.571 9.531   -3.875 1.401  H58 A1CRY 133 
A1CRY H59 H59 H  0 1 N N N N N N 14.406 -10.767 32.428 12.300  -5.408 -0.558 H59 A1CRY 134 
A1CRY H60 H60 H  0 1 N N N N N N 16.181 -10.680 32.163 12.510  -3.660 -0.821 H60 A1CRY 135 
A1CRY H61 H61 H  0 1 N N N N N N 15.095 -9.487  31.373 13.606  -4.534 0.277  H61 A1CRY 136 
A1CRY H62 H62 H  0 1 N N N N N N 11.990 -13.572 31.275 13.260  -4.471 3.763  H62 A1CRY 137 
A1CRY H63 H63 H  0 1 N N N N N N 13.030 -15.422 31.988 13.052  -1.641 4.713  H63 A1CRY 138 
A1CRY H64 H64 H  0 1 N N N N N N 16.141 -16.977 32.772 12.395  1.131  4.001  H64 A1CRY 139 
A1CRY H65 H65 H  0 1 N N N N N N 19.840 -16.312 18.070 0.836   0.059  -1.148 H65 A1CRY 140 
A1CRY H66 H66 H  0 1 N N N N N N 20.241 -17.570 19.288 -0.466  1.143  -0.595 H66 A1CRY 141 
A1CRY H67 H67 H  0 1 N N N N N N 22.196 -17.054 17.880 -1.465  -0.685 -1.884 H67 A1CRY 142 
A1CRY H68 H68 H  0 1 N N N N N N 22.481 -16.562 19.584 -0.350  -0.384 -3.239 H68 A1CRY 143 
# 
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 
A1CRY C7  C6  DOUB Y N 1   
A1CRY C7  C8  SING Y N 2   
A1CRY C6  C5  SING Y N 3   
A1CRY C8  C9  DOUB Y N 4   
A1CRY C5  C4  DOUB Y N 5   
A1CRY C5  C57 SING Y N 6   
A1CRY C4  C3  SING Y N 7   
A1CRY C10 C11 SING N N 8   
A1CRY C10 N1  SING N N 9   
A1CRY C9  C57 SING Y N 10  
A1CRY C9  N1  SING N N 11  
A1CRY C57 C1  DOUB Y N 12  
A1CRY C3  C2  DOUB Y N 13  
A1CRY C11 C14 SING N N 14  
A1CRY N1  C12 SING N N 15  
A1CRY C1  C2  SING Y N 16  
A1CRY C1  CL1 SING N N 17  
A1CRY C24 C21 SING N N 18  
A1CRY C24 N2  SING N N 19  
A1CRY C21 N3  SING N N 20  
A1CRY C21 C22 SING N N 21  
A1CRY O1  C18 DOUB N N 22  
A1CRY C19 C18 SING N N 23  
A1CRY C19 C20 SING N N 24  
A1CRY C18 N3  SING N N 25  
A1CRY N2  C15 SING N N 26  
A1CRY N2  C16 SING N N 27  
A1CRY N4  C23 TRIP N N 28  
A1CRY N3  C17 SING N N 29  
A1CRY C14 C15 DOUB Y N 30  
A1CRY C14 C13 SING Y N 31  
A1CRY C17 C16 SING N N 32  
A1CRY C12 C13 SING N N 33  
A1CRY C23 C22 SING N N 34  
A1CRY C15 N5  SING Y N 35  
A1CRY C13 N13 DOUB Y N 36  
A1CRY N5  C25 DOUB Y N 37  
A1CRY N13 C25 SING Y N 38  
A1CRY C25 O2  SING N N 39  
A1CRY O2  C26 SING N N 40  
A1CRY C26 C27 SING N N 41  
A1CRY C27 N6  SING N N 42  
A1CRY N6  C56 SING N N 43  
A1CRY N6  C28 SING N N 44  
A1CRY C56 C55 SING N N 45  
A1CRY C55 N7  SING N N 46  
A1CRY C28 C29 SING N N 47  
A1CRY C29 N7  SING N N 48  
A1CRY N7  C30 SING N N 49  
A1CRY C30 O6  DOUB N N 50  
A1CRY C30 C31 SING N N 51  
A1CRY C31 C32 SING N N 52  
A1CRY C31 C34 SING N N 53  
A1CRY C32 C33 SING N N 54  
A1CRY C33 N8  SING N N 55  
A1CRY C34 C35 SING N N 56  
A1CRY C35 N8  SING N N 57  
A1CRY N8  C36 SING N N 58  
A1CRY C36 C37 SING N N 59  
A1CRY C37 C40 DOUB Y N 60  
A1CRY C37 C38 SING Y N 61  
A1CRY C40 C41 SING Y N 62  
A1CRY C38 C39 DOUB Y N 63  
A1CRY C41 C42 DOUB Y N 64  
A1CRY C39 C42 SING Y N 65  
A1CRY C48 C47 SING N N 66  
A1CRY C42 N9  SING N N 67  
A1CRY O5  C54 DOUB N N 68  
A1CRY C47 C46 SING N N 69  
A1CRY C47 C49 SING N N 70  
A1CRY C46 C50 DOUB Y N 71  
A1CRY C46 C45 SING Y N 72  
A1CRY O3  C50 SING N N 73  
A1CRY N9  C53 SING Y N 74  
A1CRY N9  C43 SING Y N 75  
A1CRY C54 C53 SING N N 76  
A1CRY C54 N12 SING N N 77  
A1CRY C50 C51 SING Y N 78  
A1CRY C45 C44 DOUB Y N 79  
A1CRY C53 N11 DOUB Y N 80  
A1CRY C51 C52 DOUB Y N 81  
A1CRY C44 C43 SING N N 82  
A1CRY C44 C52 SING Y N 83  
A1CRY C43 N10 DOUB Y N 84  
A1CRY C52 O4  SING N N 85  
A1CRY N11 N10 SING Y N 86  
A1CRY C4  H1  SING N N 87  
A1CRY C6  H2  SING N N 88  
A1CRY C7  H3  SING N N 89  
A1CRY C8  H4  SING N N 90  
A1CRY C10 H5  SING N N 91  
A1CRY C10 H6  SING N N 92  
A1CRY N12 H7  SING N N 93  
A1CRY N12 H8  SING N N 94  
A1CRY C17 H9  SING N N 95  
A1CRY C17 H10 SING N N 96  
A1CRY C20 H11 SING N N 97  
A1CRY C20 H12 SING N N 98  
A1CRY C20 H13 SING N N 99  
A1CRY C21 H14 SING N N 100 
A1CRY C22 H15 SING N N 101 
A1CRY C22 H16 SING N N 102 
A1CRY C24 H17 SING N N 103 
A1CRY C24 H18 SING N N 104 
A1CRY C26 H19 SING N N 105 
A1CRY C26 H20 SING N N 106 
A1CRY C28 H21 SING N N 107 
A1CRY C28 H22 SING N N 108 
A1CRY C2  H23 SING N N 109 
A1CRY C3  H24 SING N N 110 
A1CRY C11 H25 SING N N 111 
A1CRY C11 H26 SING N N 112 
A1CRY C12 H27 SING N N 113 
A1CRY C12 H28 SING N N 114 
A1CRY C16 H29 SING N N 115 
A1CRY C16 H30 SING N N 116 
A1CRY C19 H31 SING N N 117 
A1CRY C19 H32 SING N N 118 
A1CRY C27 H33 SING N N 119 
A1CRY C27 H34 SING N N 120 
A1CRY C29 H36 SING N N 121 
A1CRY C29 H37 SING N N 122 
A1CRY C31 H38 SING N N 123 
A1CRY C32 H39 SING N N 124 
A1CRY C32 H40 SING N N 125 
A1CRY C33 H41 SING N N 126 
A1CRY C33 H42 SING N N 127 
A1CRY C34 H43 SING N N 128 
A1CRY C34 H44 SING N N 129 
A1CRY C35 H45 SING N N 130 
A1CRY C35 H46 SING N N 131 
A1CRY C36 H48 SING N N 132 
A1CRY C36 H49 SING N N 133 
A1CRY C38 H50 SING N N 134 
A1CRY C39 H51 SING N N 135 
A1CRY C40 H52 SING N N 136 
A1CRY C41 H53 SING N N 137 
A1CRY C45 H54 SING N N 138 
A1CRY C47 H55 SING N N 139 
A1CRY C48 H56 SING N N 140 
A1CRY C48 H57 SING N N 141 
A1CRY C48 H58 SING N N 142 
A1CRY C49 H59 SING N N 143 
A1CRY C49 H60 SING N N 144 
A1CRY C49 H61 SING N N 145 
A1CRY O3  H62 SING N N 146 
A1CRY C51 H63 SING N N 147 
A1CRY O4  H64 SING N N 148 
A1CRY C55 H65 SING N N 149 
A1CRY C55 H66 SING N N 150 
A1CRY C56 H67 SING N N 151 
A1CRY C56 H68 SING N N 152 
# 
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 
A1CRY SMILES           ACDLabs              14.52   "CC(C)c1cc(c(O)cc1O)c1nnc(C(N)=O)n1c1ccc(cc1)CN1CCC(CC1)C(=O)N1CCN(CCOc2nc3CN(CCc3c(n2)N2CC(CC#N)N(CC2)C(=O)CC)c2cccc3cccc(Cl)c32)CC1"                                                                                                                                                                                                                              
A1CRY InChI            InChI                1.06    "InChI=1S/C57H66ClN13O6/c1-4-50(74)70-28-27-69(34-41(70)15-19-59)53-42-18-22-68(47-10-6-8-38-7-5-9-45(58)51(38)47)35-46(42)61-57(62-53)77-30-29-65-23-25-67(26-24-65)56(76)39-16-20-66(21-17-39)33-37-11-13-40(14-12-37)71-54(63-64-55(71)52(60)75)44-31-43(36(2)3)48(72)32-49(44)73/h5-14,31-32,36,39,41,72-73H,4,15-18,20-30,33-35H2,1-3H3,(H2,60,75)/t41-/m0/s1" 
A1CRY InChIKey         InChI                1.06    NDQUNBVBLOTAMF-RWYGWLOXSA-N                                                                                                                                                                                                                                                                                                                                         
A1CRY SMILES_CANONICAL CACTVS               3.385   "CCC(=O)N1CCN(C[C@@H]1CC#N)c2nc(OCCN3CCN(CC3)C(=O)C4CCN(CC4)Cc5ccc(cc5)n6c(nnc6c7cc(C(C)C)c(O)cc7O)C(N)=O)nc8CN(CCc28)c9cccc%10cccc(Cl)c9%10"                                                                                                                                                                                                                       
A1CRY SMILES           CACTVS               3.385   "CCC(=O)N1CCN(C[CH]1CC#N)c2nc(OCCN3CCN(CC3)C(=O)C4CCN(CC4)Cc5ccc(cc5)n6c(nnc6c7cc(C(C)C)c(O)cc7O)C(N)=O)nc8CN(CCc28)c9cccc%10cccc(Cl)c9%10"                                                                                                                                                                                                                         
A1CRY SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCC(=O)N1CCN(C[C@@H]1CC#N)c2c3c(nc(n2)OCCN4CCN(CC4)C(=O)C5CCN(CC5)Cc6ccc(cc6)n7c(nnc7C(=O)N)c8cc(c(cc8O)O)C(C)C)CN(CC3)c9cccc1c9c(ccc1)Cl"                                                                                                                                                                                                                         
A1CRY SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCC(=O)N1CCN(CC1CC#N)c2c3c(nc(n2)OCCN4CCN(CC4)C(=O)C5CCN(CC5)Cc6ccc(cc6)n7c(nnc7C(=O)N)c8cc(c(cc8O)O)C(C)C)CN(CC3)c9cccc1c9c(ccc1)Cl"                                                                                                                                                                                                                              
# 
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 
A1CRY "SYSTEMATIC NAME" ACDLabs              14.52   "(5M)-4-{4-[(4-{4-[2-({7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-propanoylpiperazin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl}oxy)ethyl]piperazine-1-carbonyl}piperidin-1-yl)methyl]phenyl}-5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4H-1,2,4-triazole-3-carboxamide"    
A1CRY "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-4-[4-[[4-[4-[2-[[7-(8-chloranylnaphthalen-1-yl)-4-[(3~{S})-3-(cyanomethyl)-4-propanoyl-piperazin-1-yl]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperazin-1-yl]carbonylpiperidin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1CRY 
_pdbx_chem_comp_synonyms.name         RNK07311 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1CRY 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C20 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CRY "Create component" 2025-09-02 RCSB 
A1CRY "Initial release"  2025-10-15 RCSB 
# 
