data_IFJ
# 
_chem_comp.id                                    IFJ 
_chem_comp.name                                  "(2~{S},4~{R})-~{N}-[(1~{R})-2-[(2~{R})-1-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]propan-2-yl]oxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2~{S})-2-[[1-(dimethylamino)cyclopropyl]carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C56 H70 Br N9 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-03-16 
_chem_comp.pdbx_modified_date                    2022-09-09 
_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                        1077.181 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IFJ 
_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        7Z76 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
IFJ N1  N1  N  0 1 N N N -29.686 5.983  -27.510 -3.625  0.420   1.175  N1  IFJ 1   
IFJ C4  C1  C  0 1 N N N -28.730 6.116  -28.428 -3.487  -0.800  0.620  C4  IFJ 2   
IFJ C5  C2  C  0 1 N N N -26.934 4.427  -28.290 -2.377  -0.159  -1.523 C5  IFJ 3   
IFJ C6  C3  C  0 1 N N S -28.234 4.805  -29.010 -2.321  -1.086  -0.291 C6  IFJ 4   
IFJ C8  C4  C  0 1 N N N -26.447 4.441  -30.623 -2.525  -2.444  -2.251 C8  IFJ 5   
IFJ C10 C5  C  0 1 N N N -28.717 5.383  -31.314 -2.359  -3.579  -0.017 C10 IFJ 6   
IFJ C15 C6  C  0 1 N N N -26.761 7.388  -32.369 -4.418  -5.594  0.559  C15 IFJ 7   
IFJ C17 C7  C  0 1 N N N -29.015 7.852  -33.315 -4.578  -4.459  -1.661 C17 IFJ 8   
IFJ C22 C8  C  0 1 N N N -31.059 2.741  -36.035 -1.186  -9.002  1.209  C22 IFJ 9   
IFJ C24 C9  C  0 1 N N N -33.266 4.572  -34.418 0.504   -6.909  2.530  C24 IFJ 10  
IFJ C26 C10 C  0 1 N N N -29.074 13.120 -31.272 6.250   4.210   -4.694 C26 IFJ 11  
IFJ C28 C11 C  0 1 N N N -28.978 11.966 -33.400 5.043   2.204   -3.906 C28 IFJ 12  
IFJ O2  O1  O  0 1 N N N -28.233 7.193  -28.744 -4.302  -1.668  0.853  O2  IFJ 13  
IFJ O3  O2  O  0 1 N N N -26.684 2.340  -29.423 -0.485  -1.157  -2.734 O3  IFJ 14  
IFJ N7  N2  N  0 1 N N N -27.830 4.901  -30.420 -2.398  -2.470  -0.782 N7  IFJ 15  
IFJ C9  C12 C  0 1 N N R -26.152 3.665  -29.345 -1.911  -1.082  -2.680 C9  IFJ 16  
IFJ C11 C13 C  0 1 N N S -28.332 5.439  -32.800 -2.339  -4.940  -0.663 C11 IFJ 17  
IFJ O12 O3  O  0 1 N N N -29.824 5.772  -30.970 -2.341  -3.481  1.192  O12 IFJ 18  
IFJ N13 N3  N  0 1 N N N -29.493 4.975  -33.538 -1.579  -5.868  0.177  N13 IFJ 19  
IFJ C14 C14 C  0 1 N N N -27.857 6.842  -33.286 -3.772  -5.451  -0.821 C14 IFJ 20  
IFJ C16 C15 C  0 1 N N N -27.286 6.710  -34.704 -3.754  -6.813  -1.518 C16 IFJ 21  
IFJ C18 C16 C  0 1 N N N -29.623 3.825  -34.212 -0.994  -6.951  -0.372 C18 IFJ 22  
IFJ C19 C17 C  0 1 N N N -30.989 3.632  -34.823 -0.308  -7.964  0.507  C19 IFJ 23  
IFJ O20 O4  O  0 1 N N N -28.737 2.982  -34.335 -1.021  -7.110  -1.574 O20 IFJ 24  
IFJ N21 N4  N  0 1 N N N -31.856 4.836  -34.725 0.877   -7.479  1.228  N21 IFJ 25  
IFJ C23 C18 C  0 1 N N N -31.566 2.246  -34.727 -0.300  -9.420  0.034  C23 IFJ 26  
IFJ C25 C19 C  0 1 N N N -31.716 5.772  -35.848 1.622   -6.504  0.420  C25 IFJ 27  
IFJ C27 C20 C  0 1 N N N -28.840 11.781 -31.880 5.531   2.937   -5.173 C27 IFJ 28  
IFJ C29 C21 C  0 1 N N N -30.087 13.783 -32.180 6.173   4.208   -3.153 C29 IFJ 29  
IFJ C30 C22 C  0 1 N N N -33.768 9.967  -31.144 0.677   5.058   1.874  C30 IFJ 30  
IFJ C31 C23 C  0 1 N N N -34.158 8.855  -30.169 -0.726  5.661   1.962  C31 IFJ 31  
IFJ N32 N5  N  0 1 N N N -33.241 7.669  -30.284 -1.701  4.598   2.241  N32 IFJ 32  
IFJ C33 C24 C  0 1 N N N -33.204 7.153  -31.700 -1.723  3.601   1.163  C33 IFJ 33  
IFJ C34 C25 C  0 1 N N N -32.831 8.255  -32.699 -0.349  2.937   1.052  C34 IFJ 34  
IFJ C35 C26 C  0 1 N N N -33.778 9.454  -32.587 0.708   4.006   0.761  C35 IFJ 35  
IFJ C36 C27 C  0 1 N N N -29.754 13.284 -33.586 4.944   3.321   -2.836 C36 IFJ 36  
IFJ C37 C28 C  0 1 Y N N -32.246 11.234 -33.501 2.824   3.446   -0.444 C37 IFJ 37  
IFJ C38 C29 C  0 1 Y N N -33.453 10.544 -33.590 2.071   3.366   0.710  C38 IFJ 38  
IFJ C39 C30 C  0 1 Y N N -34.354 10.867 -34.605 2.562   2.702   1.821  C39 IFJ 39  
IFJ C40 C31 C  0 1 Y N N -34.076 11.866 -35.531 3.810   2.113   1.784  C40 IFJ 40  
IFJ BR1 BR1 BR 0 0 N N N -31.424 17.477 -39.722 10.579  -0.563  0.366  BR1 IFJ 41  
IFJ O42 O5  O  0 1 N N N -30.329 17.020 -36.990 9.255   0.770   -1.524 O42 IFJ 42  
IFJ N43 N6  N  0 1 N N N -30.929 13.176 -34.473 5.044   2.758   -1.487 N43 IFJ 43  
IFJ C44 C32 C  0 1 Y N N -31.976 12.241 -34.417 4.078   2.852   -0.494 C44 IFJ 44  
IFJ C45 C33 C  0 1 Y N N -32.871 12.552 -35.429 4.575   2.187   0.628  C45 IFJ 45  
IFJ C46 C34 C  0 1 N N N -30.844 15.914 -36.857 8.216   1.055   -0.951 C46 IFJ 46  
IFJ N47 N7  N  0 1 N N N -30.453 15.097 -35.804 7.254   1.737   -1.580 N47 IFJ 47  
IFJ C48 C35 C  0 1 N N N -31.176 14.053 -35.497 6.114   2.062   -0.988 C48 IFJ 48  
IFJ N49 N8  N  0 1 N N N -32.338 13.655 -36.117 5.839   1.703   0.295  N49 IFJ 49  
IFJ C50 C36 C  0 1 Y N N -32.013 15.495 -37.662 7.983   0.634   0.442  C50 IFJ 50  
IFJ C51 C37 C  0 1 Y N N -32.771 14.360 -37.264 6.761   0.984   1.039  C51 IFJ 51  
IFJ C52 C38 C  0 1 Y N N -33.882 13.931 -37.984 6.503   0.607   2.349  C52 IFJ 52  
IFJ C53 C39 C  0 1 Y N N -34.283 14.632 -39.105 7.450   -0.109  3.054  C53 IFJ 53  
IFJ C54 C40 C  0 1 Y N N -33.569 15.731 -39.536 8.657   -0.455  2.466  C54 IFJ 54  
IFJ C55 C41 C  0 1 Y N N -32.437 16.139 -38.848 8.931   -0.088  1.164  C55 IFJ 55  
IFJ C56 C42 C  0 1 N N N -33.774 6.562  -29.418 -3.039  5.157   2.469  C56 IFJ 56  
IFJ C57 C43 C  0 1 N N R -33.539 6.754  -27.940 -3.899  4.136   3.216  C57 IFJ 57  
IFJ C58 C44 C  0 1 Y N N -29.318 7.153  -25.391 -5.935  1.163   1.240  C58 IFJ 58  
IFJ C59 C45 C  0 1 Y N N -29.307 8.303  -24.615 -5.733  2.016   0.169  C59 IFJ 59  
IFJ C60 C46 C  0 1 Y N N -28.611 8.348  -23.416 -6.805  2.440   -0.590 C60 IFJ 60  
IFJ C61 C47 C  0 1 Y N N -27.889 7.231  -22.967 -8.093  2.007   -0.275 C61 IFJ 61  
IFJ C62 C48 C  0 1 Y N N -27.879 6.086  -23.762 -8.290  1.147   0.806  C62 IFJ 62  
IFJ C63 C49 C  0 1 Y N N -28.581 6.053  -24.956 -7.210  0.730   1.556  C63 IFJ 63  
IFJ C64 C50 C  0 1 Y N N -27.156 7.265  -21.690 -9.246  2.459   -1.084 C64 IFJ 64  
IFJ C65 C51 C  0 1 N N R -30.130 7.088  -26.670 -4.759  0.698   2.060  C65 IFJ 65  
IFJ C66 C52 C  0 1 N N N -31.635 7.031  -26.469 -4.370  1.791   3.058  C66 IFJ 66  
IFJ O67 O6  O  0 1 N N N -32.135 6.852  -27.805 -4.165  3.022   2.362  O67 IFJ 67  
IFJ C68 C53 C  0 1 Y N N -27.479 7.833  -20.490 -10.214 1.670   -1.599 C68 IFJ 68  
IFJ N69 N9  N  0 1 Y N N -26.535 7.670  -19.496 -11.131 2.319   -2.283 N69 IFJ 69  
IFJ C70 C54 C  0 1 Y N N -25.508 7.006  -19.939 -11.002 3.600   -2.379 C70 IFJ 70  
IFJ S71 S1  S  0 1 Y N N -25.589 6.496  -21.575 -9.607  4.122   -1.540 S71 IFJ 71  
IFJ C72 C55 C  0 1 N N N -28.739 8.568  -20.162 -10.240 0.176   -1.408 C72 IFJ 72  
IFJ C73 C56 C  0 1 N N N -34.129 5.604  -27.152 -5.220  4.787   3.632  C73 IFJ 73  
IFJ H1  H1  H  0 1 N N N -30.117 5.088  -27.392 -2.971  1.113   0.992  H1  IFJ 74  
IFJ H2  H2  H  0 1 N N N -27.139 3.790  -27.417 -3.394  0.192   -1.695 H2  IFJ 75  
IFJ H3  H3  H  0 1 N N N -26.387 5.326  -27.968 -1.695  0.683   -1.403 H3  IFJ 76  
IFJ H4  H4  H  0 1 N N N -28.987 4.016  -28.869 -1.385  -0.933  0.247  H4  IFJ 77  
IFJ H5  H5  H  0 1 N N N -26.373 3.790  -31.507 -1.966  -3.267  -2.694 H5  IFJ 78  
IFJ H6  H6  H  0 1 N N N -25.760 5.292  -30.736 -3.574  -2.495  -2.542 H6  IFJ 79  
IFJ H7  H7  H  0 1 N N N -27.154 7.489  -31.347 -5.439  -5.958  0.447  H7  IFJ 80  
IFJ H8  H8  H  0 1 N N N -25.907 6.695  -32.366 -3.843  -6.301  1.157  H8  IFJ 81  
IFJ H9  H9  H  0 1 N N N -26.434 8.372  -32.735 -4.430  -4.624  1.056  H9  IFJ 82  
IFJ H10 H10 H  0 1 N N N -29.435 7.958  -32.304 -4.071  -4.292  -2.612 H10 IFJ 83  
IFJ H11 H11 H  0 1 N N N -28.642 8.827  -33.661 -5.573  -4.863  -1.846 H11 IFJ 84  
IFJ H12 H12 H  0 1 N N N -29.796 7.494  -34.001 -4.664  -3.514  -1.124 H12 IFJ 85  
IFJ H13 H13 H  0 1 N N N -31.765 2.972  -36.846 -0.886  -9.324  2.206  H13 IFJ 86  
IFJ H14 H14 H  0 1 N N N -30.136 2.320  -36.461 -2.261  -8.951  1.035  H14 IFJ 87  
IFJ H15 H15 H  0 1 N N N -33.333 3.869  -33.574 0.091   -7.693  3.164  H15 IFJ 88  
IFJ H16 H16 H  0 1 N N N -33.766 5.515  -34.150 1.387   -6.484  3.006  H16 IFJ 89  
IFJ H17 H17 H  0 1 N N N -33.757 4.134  -35.300 -0.243  -6.129  2.384  H17 IFJ 90  
IFJ H18 H18 H  0 1 N N N -28.141 13.701 -31.243 7.292   4.195   -5.016 H18 IFJ 91  
IFJ H19 H19 H  0 1 N N N -29.475 13.018 -30.253 5.750   5.093   -5.092 H19 IFJ 92  
IFJ H20 H20 H  0 1 N N N -29.536 11.126 -33.840 4.065   1.754   -4.079 H20 IFJ 93  
IFJ H21 H21 H  0 1 N N N -27.986 12.034 -33.870 5.763   1.444   -3.603 H21 IFJ 94  
IFJ H22 H22 H  0 1 N N N -26.490 1.873  -28.619 -0.149  -1.799  -3.375 H22 IFJ 95  
IFJ H23 H23 H  0 1 N N N -25.075 3.672  -29.120 -2.320  -0.752  -3.635 H23 IFJ 96  
IFJ H24 H24 H  0 1 N N N -27.503 4.734  -32.960 -1.868  -4.869  -1.644 H24 IFJ 97  
IFJ H25 H25 H  0 1 N N N -30.286 5.584  -33.544 -1.496  -5.703  1.130  H25 IFJ 98  
IFJ H26 H26 H  0 1 N N N -26.455 5.989  -34.700 -3.294  -6.712  -2.501 H26 IFJ 99  
IFJ H27 H27 H  0 1 N N N -28.074 6.356  -35.385 -3.180  -7.520  -0.920 H27 IFJ 100 
IFJ H28 H28 H  0 1 N N N -26.920 7.690  -35.044 -4.775  -7.177  -1.631 H28 IFJ 101 
IFJ H30 H30 H  0 1 N N N -32.647 2.111  -34.573 0.584   -10.017 0.258  H30 IFJ 102 
IFJ H31 H31 H  0 1 N N N -31.018 1.459  -34.188 -0.791  -9.644  -0.912 H31 IFJ 103 
IFJ H32 H32 H  0 1 N N N -32.388 6.629  -35.697 0.978   -5.654  0.192  H32 IFJ 104 
IFJ H33 H33 H  0 1 N N N -30.676 6.127  -35.902 2.493   -6.161  0.978  H33 IFJ 105 
IFJ H34 H34 H  0 1 N N N -31.978 5.261  -36.786 1.946   -6.973  -0.508 H34 IFJ 106 
IFJ H35 H35 H  0 1 N N N -29.587 11.061 -31.515 4.682   3.202   -5.802 H35 IFJ 107 
IFJ H36 H36 H  0 1 N N N -27.831 11.421 -31.630 6.224   2.303   -5.727 H36 IFJ 108 
IFJ H37 H37 H  0 1 N N N -29.994 14.878 -32.127 7.077   3.774   -2.727 H37 IFJ 109 
IFJ H38 H38 H  0 1 N N N -31.109 13.488 -31.898 6.023   5.220   -2.778 H38 IFJ 110 
IFJ H39 H39 H  0 1 N N N -32.758 10.326 -30.896 1.398   5.845   1.651  H39 IFJ 111 
IFJ H40 H40 H  0 1 N N N -34.485 10.796 -31.051 0.932   4.590   2.825  H40 IFJ 112 
IFJ H41 H41 H  0 1 N N N -34.107 9.247  -29.142 -0.755  6.399   2.763  H41 IFJ 113 
IFJ H42 H42 H  0 1 N N N -35.187 8.533  -30.388 -0.975  6.141   1.015  H42 IFJ 114 
IFJ H44 H44 H  0 1 N N N -34.197 6.757  -31.961 -2.476  2.844   1.384  H44 IFJ 115 
IFJ H45 H45 H  0 1 N N N -32.459 6.346  -31.765 -1.967  4.091   0.221  H45 IFJ 116 
IFJ H46 H46 H  0 1 N N N -32.888 7.848  -33.719 -0.111  2.435   1.989  H46 IFJ 117 
IFJ H47 H47 H  0 1 N N N -31.803 8.590  -32.495 -0.362  2.208   0.241  H47 IFJ 118 
IFJ H48 H48 H  0 1 N N N -34.795 9.094  -32.803 0.491   4.482   -0.195 H48 IFJ 119 
IFJ H49 H49 H  0 1 N N N -29.058 14.009 -34.033 4.019   3.886   -2.951 H49 IFJ 120 
IFJ H50 H50 H  0 1 N N N -31.531 10.989 -32.730 2.437   3.965   -1.309 H50 IFJ 121 
IFJ H51 H51 H  0 1 N N N -35.288 10.329 -34.673 1.967   2.645   2.720  H51 IFJ 122 
IFJ H52 H52 H  0 1 N N N -34.781 12.104 -36.313 4.193   1.599   2.653  H52 IFJ 123 
IFJ H54 H54 H  0 1 N N N -34.428 13.054 -37.668 5.566   0.872   2.815  H54 IFJ 124 
IFJ H55 H55 H  0 1 N N N -35.162 14.317 -39.648 7.248   -0.402  4.073  H55 IFJ 125 
IFJ H56 H56 H  0 1 N N N -33.893 16.275 -40.411 9.387   -1.015  3.031  H56 IFJ 126 
IFJ H57 H57 H  0 1 N N N -34.858 6.486  -29.586 -2.957  6.067   3.064  H57 IFJ 127 
IFJ H58 H58 H  0 1 N N N -33.289 5.623  -29.724 -3.503  5.391   1.511  H58 IFJ 128 
IFJ H59 H59 H  0 1 N N N -34.020 7.690  -27.620 -3.367  3.793   4.104  H59 IFJ 129 
IFJ H60 H60 H  0 1 N N N -29.848 9.176  -24.949 -4.735  2.351   -0.073 H60 IFJ 130 
IFJ H61 H61 H  0 1 N N N -28.625 9.250  -22.823 -6.646  3.106   -1.425 H61 IFJ 131 
IFJ H62 H62 H  0 1 N N N -27.320 5.218  -23.445 -9.285  0.808   1.054  H62 IFJ 132 
IFJ H63 H63 H  0 1 N N N -28.557 5.159  -25.561 -7.360  0.064   2.394  H63 IFJ 133 
IFJ H64 H64 H  0 1 N N N -29.923 8.018  -27.220 -5.029  -0.209  2.601  H64 IFJ 134 
IFJ H65 H65 H  0 1 N N N -32.010 7.967  -26.029 -5.169  1.916   3.789  H65 IFJ 135 
IFJ H66 H66 H  0 1 N N N -31.916 6.184  -25.825 -3.451  1.505   3.570  H66 IFJ 136 
IFJ H67 H67 H  0 1 N N N -24.655 6.789  -19.314 -11.682 4.250   -2.909 H67 IFJ 137 
IFJ H68 H68 H  0 1 N N N -28.715 8.885  -19.109 -10.719 -0.060  -0.457 H68 IFJ 138 
IFJ H69 H69 H  0 1 N N N -28.826 9.453  -20.810 -10.801 -0.285  -2.221 H69 IFJ 139 
IFJ H70 H70 H  0 1 N N N -29.602 7.907  -20.326 -9.220  -0.208  -1.407 H70 IFJ 140 
IFJ H71 H71 H  0 1 N N N -33.947 5.763  -26.079 -5.751  5.129   2.744  H71 IFJ 141 
IFJ H72 H72 H  0 1 N N N -35.212 5.551  -27.336 -5.832  4.059   4.165  H72 IFJ 142 
IFJ H73 H73 H  0 1 N N N -33.657 4.662  -27.468 -5.016  5.636   4.284  H73 IFJ 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 
IFJ BR1 C55 SING N N 1   
IFJ C54 C53 DOUB Y N 2   
IFJ C54 C55 SING Y N 3   
IFJ C53 C52 SING Y N 4   
IFJ C55 C50 DOUB Y N 5   
IFJ C52 C51 DOUB Y N 6   
IFJ C50 C51 SING Y N 7   
IFJ C50 C46 SING N N 8   
IFJ C51 N49 SING N N 9   
IFJ O42 C46 DOUB N N 10  
IFJ C46 N47 SING N N 11  
IFJ N49 C48 SING N N 12  
IFJ N49 C45 SING N N 13  
IFJ C22 C19 SING N N 14  
IFJ C22 C23 SING N N 15  
IFJ C25 N21 SING N N 16  
IFJ N47 C48 DOUB N N 17  
IFJ C40 C45 DOUB Y N 18  
IFJ C40 C39 SING Y N 19  
IFJ C48 N43 SING N N 20  
IFJ C45 C44 SING Y N 21  
IFJ C19 C23 SING N N 22  
IFJ C19 N21 SING N N 23  
IFJ C19 C18 SING N N 24  
IFJ N21 C24 SING N N 25  
IFJ C16 C14 SING N N 26  
IFJ C39 C38 DOUB Y N 27  
IFJ N43 C44 SING N N 28  
IFJ N43 C36 SING N N 29  
IFJ C44 C37 DOUB Y N 30  
IFJ O20 C18 DOUB N N 31  
IFJ C18 N13 SING N N 32  
IFJ C38 C37 SING Y N 33  
IFJ C38 C35 SING N N 34  
IFJ C36 C28 SING N N 35  
IFJ C36 C29 SING N N 36  
IFJ N13 C11 SING N N 37  
IFJ C28 C27 SING N N 38  
IFJ C17 C14 SING N N 39  
IFJ C14 C11 SING N N 40  
IFJ C14 C15 SING N N 41  
IFJ C11 C10 SING N N 42  
IFJ C34 C35 SING N N 43  
IFJ C34 C33 SING N N 44  
IFJ C35 C30 SING N N 45  
IFJ C29 C26 SING N N 46  
IFJ C27 C26 SING N N 47  
IFJ C33 N32 SING N N 48  
IFJ C10 O12 DOUB N N 49  
IFJ C10 N7  SING N N 50  
IFJ C30 C31 SING N N 51  
IFJ C8  N7  SING N N 52  
IFJ C8  C9  SING N N 53  
IFJ N7  C6  SING N N 54  
IFJ N32 C31 SING N N 55  
IFJ N32 C56 SING N N 56  
IFJ O3  C9  SING N N 57  
IFJ C56 C57 SING N N 58  
IFJ C9  C5  SING N N 59  
IFJ C6  C4  SING N N 60  
IFJ C6  C5  SING N N 61  
IFJ O2  C4  DOUB N N 62  
IFJ C4  N1  SING N N 63  
IFJ C57 O67 SING N N 64  
IFJ C57 C73 SING N N 65  
IFJ O67 C66 SING N N 66  
IFJ N1  C65 SING N N 67  
IFJ C65 C66 SING N N 68  
IFJ C65 C58 SING N N 69  
IFJ C58 C63 DOUB Y N 70  
IFJ C58 C59 SING Y N 71  
IFJ C63 C62 SING Y N 72  
IFJ C59 C60 DOUB Y N 73  
IFJ C62 C61 DOUB Y N 74  
IFJ C60 C61 SING Y N 75  
IFJ C61 C64 SING N N 76  
IFJ C64 S71 SING Y N 77  
IFJ C64 C68 DOUB Y N 78  
IFJ S71 C70 SING Y N 79  
IFJ C68 C72 SING N N 80  
IFJ C68 N69 SING Y N 81  
IFJ C70 N69 DOUB Y N 82  
IFJ N1  H1  SING N N 83  
IFJ C5  H2  SING N N 84  
IFJ C5  H3  SING N N 85  
IFJ C6  H4  SING N N 86  
IFJ C8  H5  SING N N 87  
IFJ C8  H6  SING N N 88  
IFJ C15 H7  SING N N 89  
IFJ C15 H8  SING N N 90  
IFJ C15 H9  SING N N 91  
IFJ C17 H10 SING N N 92  
IFJ C17 H11 SING N N 93  
IFJ C17 H12 SING N N 94  
IFJ C22 H13 SING N N 95  
IFJ C22 H14 SING N N 96  
IFJ C24 H15 SING N N 97  
IFJ C24 H16 SING N N 98  
IFJ C24 H17 SING N N 99  
IFJ C26 H18 SING N N 100 
IFJ C26 H19 SING N N 101 
IFJ C28 H20 SING N N 102 
IFJ C28 H21 SING N N 103 
IFJ O3  H22 SING N N 104 
IFJ C9  H23 SING N N 105 
IFJ C11 H24 SING N N 106 
IFJ N13 H25 SING N N 107 
IFJ C16 H26 SING N N 108 
IFJ C16 H27 SING N N 109 
IFJ C16 H28 SING N N 110 
IFJ C23 H30 SING N N 111 
IFJ C23 H31 SING N N 112 
IFJ C25 H32 SING N N 113 
IFJ C25 H33 SING N N 114 
IFJ C25 H34 SING N N 115 
IFJ C27 H35 SING N N 116 
IFJ C27 H36 SING N N 117 
IFJ C29 H37 SING N N 118 
IFJ C29 H38 SING N N 119 
IFJ C30 H39 SING N N 120 
IFJ C30 H40 SING N N 121 
IFJ C31 H41 SING N N 122 
IFJ C31 H42 SING N N 123 
IFJ C33 H44 SING N N 124 
IFJ C33 H45 SING N N 125 
IFJ C34 H46 SING N N 126 
IFJ C34 H47 SING N N 127 
IFJ C35 H48 SING N N 128 
IFJ C36 H49 SING N N 129 
IFJ C37 H50 SING N N 130 
IFJ C39 H51 SING N N 131 
IFJ C40 H52 SING N N 132 
IFJ C52 H54 SING N N 133 
IFJ C53 H55 SING N N 134 
IFJ C54 H56 SING N N 135 
IFJ C56 H57 SING N N 136 
IFJ C56 H58 SING N N 137 
IFJ C57 H59 SING N N 138 
IFJ C59 H60 SING N N 139 
IFJ C60 H61 SING N N 140 
IFJ C62 H62 SING N N 141 
IFJ C63 H63 SING N N 142 
IFJ C65 H64 SING N N 143 
IFJ C66 H65 SING N N 144 
IFJ C66 H66 SING N N 145 
IFJ C70 H67 SING N N 146 
IFJ C72 H68 SING N N 147 
IFJ C72 H69 SING N N 148 
IFJ C72 H70 SING N N 149 
IFJ C73 H71 SING N N 150 
IFJ C73 H72 SING N N 151 
IFJ C73 H73 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 
IFJ InChI            InChI                1.06  "InChI=1S/C56H70BrN9O6S/c1-33(29-63-25-21-35(22-26-63)38-19-20-43-45(27-38)65(39-11-8-9-12-39)54-61-51(69)47-41(57)13-10-14-44(47)66(43)54)72-31-42(36-15-17-37(18-16-36)48-34(2)58-32-73-48)59-50(68)46-28-40(67)30-64(46)52(70)49(55(3,4)5)60-53(71)56(23-24-56)62(6)7/h10,13-20,27,32-33,35,39-40,42,46,49,67H,8-9,11-12,21-26,28-31H2,1-7H3,(H,59,68)(H,60,71)/t33-,40-,42+,46+,49-/m1/s1" 
IFJ InChIKey         InChI                1.06  AYSNCSVZNJFPCS-JAHFJGENSA-N                                                                                                                                                                                                                                                                                                                                                                    
IFJ SMILES_CANONICAL CACTVS               3.385 "C[C@H](CN1CCC(CC1)c2ccc3N4c5cccc(Br)c5C(=O)N=C4N(C6CCCC6)c3c2)OC[C@H](NC(=O)[C@@H]7C[C@@H](O)CN7C(=O)[C@@H](NC(=O)C8(CC8)N(C)C)C(C)(C)C)c9ccc(cc9)c%10scnc%10C"                                                                                                                                                                                                                               
IFJ SMILES           CACTVS               3.385 "C[CH](CN1CCC(CC1)c2ccc3N4c5cccc(Br)c5C(=O)N=C4N(C6CCCC6)c3c2)OC[CH](NC(=O)[CH]7C[CH](O)CN7C(=O)[CH](NC(=O)C8(CC8)N(C)C)C(C)(C)C)c9ccc(cc9)c%10scnc%10C"                                                                                                                                                                                                                                       
IFJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(scn1)c2ccc(cc2)[C@H](CO[C@H](C)CN3CCC(CC3)c4ccc5c(c4)N(C6=NC(=O)c7c(cccc7Br)N56)C8CCCC8)NC(=O)[C@@H]9C[C@H](CN9C(=O)[C@H](C(C)(C)C)NC(=O)C1(CC1)N(C)C)O"                                                                                                                                                                                                                                 
IFJ SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(scn1)c2ccc(cc2)C(COC(C)CN3CCC(CC3)c4ccc5c(c4)N(C6=NC(=O)c7c(cccc7Br)N56)C8CCCC8)NC(=O)C9CC(CN9C(=O)C(C(C)(C)C)NC(=O)C1(CC1)N(C)C)O"                                                                                                                                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           IFJ 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{S},4~{R})-~{N}-[(1~{R})-2-[(2~{R})-1-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]propan-2-yl]oxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2~{S})-2-[[1-(dimethylamino)cyclopropyl]carbonylamino]-3,3-dimethyl-butanoyl]-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 
IFJ "Create component"  2022-03-16 PDBE 
IFJ "Modify descriptor" 2022-08-22 RCSB 
IFJ "Initial release"   2022-09-14 RCSB 
# 
