data_A1AZ0
# 
_chem_comp.id                                    A1AZ0 
_chem_comp.name                                  "1-[(2E)-4-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methoxy-1H-1,3-benzimidazol-1-yl}but-2-en-1-yl]-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-[3-(morpholin-4-yl)propoxy]-1H-1,3-benzimidazole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C42 H51 N13 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-25 
_chem_comp.pdbx_modified_date                    2025-04-18 
_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                        849.937 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AZ0 
_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        9CT6 
_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 
A1AZ0 C25 C1  C 0 1 Y N N N N N 122.820 147.235 118.205 4.250  -3.778 0.669  C25 A1AZ0 1   
A1AZ0 C12 C2  C 0 1 Y N N N N N 118.677 138.904 118.357 -2.302 1.187  -1.855 C12 A1AZ0 2   
A1AZ0 C14 C3  C 0 1 Y N N N N N 120.594 138.070 119.026 -4.045 2.376  -1.309 C14 A1AZ0 3   
A1AZ0 C15 C4  C 0 1 Y N N N N N 120.846 138.902 117.986 -2.911 3.039  -0.808 C15 A1AZ0 4   
A1AZ0 C17 C5  C 0 1 N N N N N N 119.403 140.381 116.470 -0.417 2.555  -0.875 C17 A1AZ0 5   
A1AZ0 C26 C6  C 0 1 Y N N N N N 123.384 145.980 118.510 4.680  -2.444 0.677  C26 A1AZ0 6   
A1AZ0 C01 C7  C 0 1 N N N N N N 115.163 141.176 116.346 -3.853 -4.115 -3.790 C01 A1AZ0 7   
A1AZ0 C02 C8  C 0 1 N N N N N N 114.752 139.682 116.391 -3.073 -3.230 -4.763 C02 A1AZ0 8   
A1AZ0 C04 C9  C 0 1 Y N N N N N 114.701 138.850 118.741 -1.291 -1.986 -3.500 C04 A1AZ0 9   
A1AZ0 C05 C10 C 0 1 Y N N N N N 113.733 138.708 119.709 0.055  -2.199 -3.252 C05 A1AZ0 10  
A1AZ0 C06 C11 C 0 1 Y N N N N N 112.522 139.157 119.170 0.364  -3.400 -3.895 C06 A1AZ0 11  
A1AZ0 C08 C12 C 0 1 N N N N N N 111.150 139.187 119.897 1.714  -4.069 -3.922 C08 A1AZ0 12  
A1AZ0 C09 C13 C 0 1 N N N N N N 116.204 138.469 118.916 -2.105 -0.851 -3.039 C09 A1AZ0 13  
A1AZ0 C18 C14 C 0 1 N N N N N N 119.836 141.808 116.885 -0.043 1.928  0.444  C18 A1AZ0 14  
A1AZ0 C19 C15 C 0 1 N N N N N N 119.905 141.965 118.242 0.976  1.109  0.514  C19 A1AZ0 15  
A1AZ0 C20 C16 C 0 1 N N N N N N 120.193 142.819 119.531 1.350  0.482  1.832  C20 A1AZ0 16  
A1AZ0 C22 C17 C 0 1 Y N N N N N 121.140 145.094 118.872 2.479  -1.738 1.328  C22 A1AZ0 17  
A1AZ0 C23 C18 C 0 1 Y N N N N N 120.603 146.304 118.576 2.040  -3.073 1.322  C23 A1AZ0 18  
A1AZ0 C24 C19 C 0 1 Y N N N N N 121.424 147.421 118.231 2.934  -4.091 0.990  C24 A1AZ0 19  
A1AZ0 C27 C20 C 0 1 Y N N N N N 122.566 144.890 118.849 3.800  -1.433 1.004  C27 A1AZ0 20  
A1AZ0 C29 C21 C 0 1 N N N N N N 123.997 143.607 120.302 5.589  0.098  0.670  C29 A1AZ0 21  
A1AZ0 C30 C22 C 0 1 N N N N N N 123.309 142.728 121.398 5.875  1.600  0.733  C30 A1AZ0 22  
A1AZ0 C31 C23 C 0 1 N N N N N N 123.925 141.301 121.513 7.339  1.855  0.368  C31 A1AZ0 23  
A1AZ0 C33 C24 C 0 1 N N N N N N 122.017 140.348 121.975 9.056  3.563  0.317  C33 A1AZ0 24  
A1AZ0 C34 C25 C 0 1 N N N N N N 121.271 139.398 122.932 9.302  5.069  0.444  C34 A1AZ0 25  
A1AZ0 C36 C26 C 0 1 N N N N N N 123.330 138.656 123.802 7.137  5.521  -0.477 C36 A1AZ0 26  
A1AZ0 C37 C27 C 0 1 N N N N N N 123.992 139.443 122.656 6.869  4.019  -0.613 C37 A1AZ0 27  
A1AZ0 C38 C28 C 0 1 N N N N N N 123.739 148.420 117.835 5.197  -4.853 0.311  C38 A1AZ0 28  
A1AZ0 C42 C29 C 0 1 Y N N N N N 118.948 144.954 119.024 0.340  -1.832 1.887  C42 A1AZ0 29  
A1AZ0 C44 C30 C 0 1 N N N N N N 116.378 145.059 118.785 -1.894 -2.389 2.428  C44 A1AZ0 30  
A1AZ0 C46 C31 C 0 1 Y N N N N N 114.978 144.433 119.060 -3.279 -1.982 2.713  C46 A1AZ0 31  
A1AZ0 C47 C32 C 0 1 Y N N N N N 113.864 144.604 118.269 -3.736 -0.695 2.939  C47 A1AZ0 32  
A1AZ0 C48 C33 C 0 1 Y N N N N N 112.826 143.901 118.850 -5.109 -0.824 3.160  C48 A1AZ0 33  
A1AZ0 C51 C34 C 0 1 N N N N N N 115.479 143.216 121.164 -4.357 -4.251 2.624  C51 A1AZ0 34  
A1AZ0 C52 C35 C 0 1 N N N N N N 114.832 142.024 121.907 -4.227 -4.929 3.989  C52 A1AZ0 35  
A1AZ0 C53 C36 C 0 1 N N N N N N 111.398 143.801 118.326 -6.070 0.299  3.454  C53 A1AZ0 36  
A1AZ0 C54 C37 C 0 1 Y N N N N N 122.191 139.101 117.521 -3.052 4.238  -0.112 C54 A1AZ0 37  
A1AZ0 C55 C38 C 0 1 Y N N N N N 123.235 138.420 118.155 -4.306 4.777  0.087  C55 A1AZ0 38  
A1AZ0 C56 C39 C 0 1 Y N N N N N 122.969 137.553 119.234 -5.441 4.122  -0.409 C56 A1AZ0 39  
A1AZ0 C57 C40 C 0 1 Y N N N N N 121.663 137.365 119.684 -5.312 2.920  -1.099 C57 A1AZ0 40  
A1AZ0 C58 C41 C 0 1 N N N N N N 124.135 136.811 119.921 -6.780 4.705  -0.192 C58 A1AZ0 41  
A1AZ0 C62 C42 C 0 1 N N N N N N 123.321 141.037 116.799 -2.171 6.101  1.075  C62 A1AZ0 42  
A1AZ0 N03 N1  N 0 1 Y N N N N N 114.107 139.367 117.654 -1.709 -3.039 -4.264 N03 A1AZ0 43  
A1AZ0 N07 N2  N 0 1 Y N N N N N 112.762 139.559 117.905 -0.726 -3.840 -4.468 N07 A1AZ0 44  
A1AZ0 N11 N3  N 0 1 N N N N N N 117.246 139.227 118.222 -1.523 0.173  -2.384 N11 A1AZ0 45  
A1AZ0 N13 N4  N 0 1 Y N N N N N 119.243 138.072 119.256 -3.606 1.251  -1.933 N13 A1AZ0 46  
A1AZ0 N16 N5  N 0 1 Y N N N N N 119.641 139.422 117.579 -1.823 2.267  -1.171 N16 A1AZ0 47  
A1AZ0 N21 N6  N 0 1 Y N N N N N 120.111 144.251 119.158 1.384  -0.975 1.689  N21 A1AZ0 48  
A1AZ0 N32 N7  N 0 1 N N N N N N 123.304 140.616 122.393 7.614  3.297  0.428  N32 A1AZ0 49  
A1AZ0 N40 N8  N 0 1 N N N N N N 123.187 149.586 117.159 4.785  -6.137 0.297  N40 A1AZ0 50  
A1AZ0 N41 N9  N 0 1 Y N N N N N 119.236 146.216 118.675 0.727  -3.063 1.671  N41 A1AZ0 51  
A1AZ0 N43 N10 N 0 1 N N N N N N 117.609 144.389 119.257 -0.938 -1.455 2.261  N43 A1AZ0 52  
A1AZ0 N49 N11 N 0 1 Y N N N N N 113.301 143.319 119.965 -5.413 -2.093 3.067  N49 A1AZ0 53  
A1AZ0 N50 N12 N 0 1 Y N N N N N 114.624 143.657 120.078 -4.372 -2.796 2.801  N50 A1AZ0 54  
A1AZ0 N60 N13 N 0 1 N N N N N N 125.523 137.117 119.540 -6.909 5.865  0.482  N60 A1AZ0 55  
A1AZ0 O10 O1  O 0 1 N N N N N N 116.498 137.562 119.627 -3.303 -0.837 -3.248 O10 A1AZ0 56  
A1AZ0 O28 O2  O 0 1 N N N N N N 123.142 143.625 119.152 4.222  -0.140 1.012  O28 A1AZ0 57  
A1AZ0 O35 O3  O 0 1 N N N N N N 122.013 139.015 124.046 8.546  5.757  -0.556 O35 A1AZ0 58  
A1AZ0 O39 O4  O 0 1 N N N N N N 124.895 148.378 118.099 6.348  -4.582 0.030  O39 A1AZ0 59  
A1AZ0 O45 O5  O 0 1 N N N N N N 116.451 146.095 118.182 -1.613 -3.569 2.345  O45 A1AZ0 60  
A1AZ0 O59 O6  O 0 1 N N N N N N 123.914 135.999 120.753 -7.767 4.139  -0.622 O59 A1AZ0 61  
A1AZ0 O61 O7  O 0 1 N N N N N N 122.472 139.962 116.448 -1.953 4.877  0.372  O61 A1AZ0 62  
A1AZ0 H1  H1  H 0 1 N N N N N N 118.332 140.386 116.220 -0.271 3.633  -0.819 H1  A1AZ0 63  
A1AZ0 H2  H2  H 0 1 N N N N N N 119.984 140.068 115.590 0.212  2.143  -1.664 H2  A1AZ0 64  
A1AZ0 H3  H3  H 0 1 N N N N N N 124.456 145.855 118.483 5.703  -2.207 0.426  H3  A1AZ0 65  
A1AZ0 H4  H4  H 0 1 N N N N N N 115.649 141.394 115.384 -4.868 -4.257 -4.162 H4  A1AZ0 66  
A1AZ0 H5  H5  H 0 1 N N N N N N 114.268 141.806 116.456 -3.359 -5.083 -3.703 H5  A1AZ0 67  
A1AZ0 H6  H6  H 0 1 N N N N N N 115.864 141.388 117.167 -3.888 -3.636 -2.812 H6  A1AZ0 68  
A1AZ0 H7  H7  H 0 1 N N N N N N 114.054 139.474 115.567 -3.037 -3.709 -5.742 H7  A1AZ0 69  
A1AZ0 H8  H8  H 0 1 N N N N N N 115.650 139.057 116.278 -3.567 -2.262 -4.850 H8  A1AZ0 70  
A1AZ0 H9  H9  H 0 1 N N N N N N 113.881 138.320 120.706 0.723  -1.570 -2.683 H9  A1AZ0 71  
A1AZ0 H10 H10 H 0 1 N N N N N N 110.384 139.592 119.219 1.799  -4.750 -3.075 H10 A1AZ0 72  
A1AZ0 H11 H11 H 0 1 N N N N N N 110.872 138.166 120.197 1.823  -4.630 -4.851 H11 A1AZ0 73  
A1AZ0 H12 H12 H 0 1 N N N N N N 111.222 139.825 120.790 2.496  -3.313 -3.861 H12 A1AZ0 74  
A1AZ0 H13 H13 H 0 1 N N N N N N 120.059 142.595 116.179 -0.616 2.155  1.331  H13 A1AZ0 75  
A1AZ0 H15 H15 H 0 1 N N N N N N 119.607 141.002 118.630 1.549  0.882  -0.373 H15 A1AZ0 76  
A1AZ0 H17 H17 H 0 1 N N N N N N 119.445 142.591 120.305 2.333  0.840  2.139  H17 A1AZ0 77  
A1AZ0 H18 H18 H 0 1 N N N N N N 121.198 142.590 119.914 0.613  0.756  2.587  H18 A1AZ0 78  
A1AZ0 H19 H19 H 0 1 N N N N N N 120.987 148.380 117.997 2.604  -5.120 0.983  H19 A1AZ0 79  
A1AZ0 H20 H20 H 0 1 N N N N N N 124.973 143.176 120.035 5.780  -0.266 -0.339 H20 A1AZ0 80  
A1AZ0 H21 H21 H 0 1 N N N N N N 124.139 144.631 120.678 6.236  -0.425 1.375  H21 A1AZ0 81  
A1AZ0 H22 H22 H 0 1 N N N N N N 123.414 143.234 122.369 5.228  2.123  0.029  H22 A1AZ0 82  
A1AZ0 H23 H23 H 0 1 N N N N N N 122.242 142.630 121.149 5.684  1.964  1.742  H23 A1AZ0 83  
A1AZ0 H24 H24 H 0 1 N N N N N N 123.849 140.794 120.540 7.986  1.332  1.072  H24 A1AZ0 84  
A1AZ0 H25 H25 H 0 1 N N N N N N 124.983 141.386 121.801 7.530  1.491  -0.642 H25 A1AZ0 85  
A1AZ0 H26 H26 H 0 1 N N N N N N 121.461 141.295 121.914 9.416  3.216  -0.651 H26 A1AZ0 86  
A1AZ0 H27 H27 H 0 1 N N N N N N 122.059 139.883 120.979 9.585  3.039  1.112  H27 A1AZ0 87  
A1AZ0 H28 H28 H 0 1 N N N N N N 120.360 139.905 123.282 8.991  5.406  1.432  H28 A1AZ0 88  
A1AZ0 H29 H29 H 0 1 N N N N N N 120.994 138.492 122.373 10.363 5.277  0.305  H29 A1AZ0 89  
A1AZ0 H30 H30 H 0 1 N N N N N N 123.355 137.586 123.547 6.633  6.055  -1.282 H30 A1AZ0 90  
A1AZ0 H31 H31 H 0 1 N N N N N N 123.911 138.828 124.720 6.763  5.872  0.484  H31 A1AZ0 91  
A1AZ0 H32 H32 H 0 1 N N N N N N 123.999 138.820 121.750 5.802  3.829  -0.497 H32 A1AZ0 92  
A1AZ0 H33 H33 H 0 1 N N N N N N 125.026 139.689 122.940 7.194  3.680  -1.597 H33 A1AZ0 93  
A1AZ0 H34 H34 H 0 1 N N N N N N 113.811 145.183 117.359 -3.155 0.215  2.944  H34 A1AZ0 94  
A1AZ0 H35 H35 H 0 1 N N N N N N 116.452 142.904 120.756 -3.512 -4.532 1.996  H35 A1AZ0 95  
A1AZ0 H36 H36 H 0 1 N N N N N N 115.626 144.047 121.870 -5.285 -4.568 2.148  H36 A1AZ0 96  
A1AZ0 H37 H37 H 0 1 N N N N N N 115.491 141.701 122.727 -5.072 -4.648 4.617  H37 A1AZ0 97  
A1AZ0 H38 H38 H 0 1 N N N N N N 113.860 142.333 122.318 -4.216 -6.011 3.858  H38 A1AZ0 98  
A1AZ0 H39 H39 H 0 1 N N N N N N 114.685 141.190 121.205 -3.299 -4.612 4.465  H39 A1AZ0 99  
A1AZ0 H40 H40 H 0 1 N N N N N N 110.801 143.173 119.004 -6.474 0.686  2.519  H40 A1AZ0 100 
A1AZ0 H41 H41 H 0 1 N N N N N N 110.955 144.807 118.274 -6.884 -0.072 4.076  H41 A1AZ0 101 
A1AZ0 H42 H42 H 0 1 N N N N N N 111.407 143.352 117.322 -5.546 1.097  3.981  H42 A1AZ0 102 
A1AZ0 H43 H43 H 0 1 N N N N N N 124.251 138.559 117.816 -4.414 5.706  0.626  H43 A1AZ0 103 
A1AZ0 H44 H44 H 0 1 N N N N N N 121.457 136.702 120.511 -6.188 2.414  -1.474 H44 A1AZ0 104 
A1AZ0 H45 H45 H 0 1 N N N N N N 123.499 141.668 115.916 -1.215 6.506  1.406  H45 A1AZ0 105 
A1AZ0 H46 H46 H 0 1 N N N N N N 122.845 141.637 117.589 -2.659 6.818  0.414  H46 A1AZ0 106 
A1AZ0 H47 H47 H 0 1 N N N N N N 124.280 140.642 117.166 -2.806 5.914  1.941  H47 A1AZ0 107 
A1AZ0 H48 H48 H 0 1 N N N N N N 116.977 139.991 117.636 -0.559 0.199  -2.283 H48 A1AZ0 108 
A1AZ0 H50 H50 H 0 1 N N N N N N 123.782 150.352 116.917 5.407  -6.843 0.063  H50 A1AZ0 109 
A1AZ0 H51 H51 H 0 1 N N N N N N 122.213 149.620 116.937 3.867  -6.353 0.522  H51 A1AZ0 110 
A1AZ0 H52 H52 H 0 1 N N N N N N 117.529 143.523 119.751 -1.145 -0.518 2.402  H52 A1AZ0 111 
A1AZ0 H53 H53 H 0 1 N N N N N N 126.280 136.639 119.984 -6.122 6.317  0.825  H53 A1AZ0 112 
A1AZ0 H54 H54 H 0 1 N N N N N N 125.709 137.803 118.837 -7.789 6.248  0.625  H54 A1AZ0 113 
# 
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 
A1AZ0 C01 C02 SING N N 1   
A1AZ0 C02 N03 SING N N 2   
A1AZ0 O61 C62 SING N N 3   
A1AZ0 O61 C54 SING N N 4   
A1AZ0 C17 C18 SING N N 5   
A1AZ0 C17 N16 SING N N 6   
A1AZ0 C18 C19 DOUB N E 7   
A1AZ0 N40 C38 SING N N 8   
A1AZ0 C54 C15 DOUB Y N 9   
A1AZ0 C54 C55 SING Y N 10  
A1AZ0 N16 C15 SING Y N 11  
A1AZ0 N16 C12 SING Y N 12  
A1AZ0 N03 N07 SING Y N 13  
A1AZ0 N03 C04 SING Y N 14  
A1AZ0 C38 O39 DOUB N N 15  
A1AZ0 C38 C25 SING N N 16  
A1AZ0 N07 C06 DOUB Y N 17  
A1AZ0 C15 C14 SING Y N 18  
A1AZ0 C55 C56 DOUB Y N 19  
A1AZ0 O45 C44 DOUB N N 20  
A1AZ0 C25 C24 DOUB Y N 21  
A1AZ0 C25 C26 SING Y N 22  
A1AZ0 N11 C12 SING N N 23  
A1AZ0 N11 C09 SING N N 24  
A1AZ0 C24 C23 SING Y N 25  
A1AZ0 C19 C20 SING N N 26  
A1AZ0 C47 C48 SING Y N 27  
A1AZ0 C47 C46 DOUB Y N 28  
A1AZ0 C53 C48 SING N N 29  
A1AZ0 C12 N13 DOUB Y N 30  
A1AZ0 C26 C27 DOUB Y N 31  
A1AZ0 C23 N41 SING Y N 32  
A1AZ0 C23 C22 DOUB Y N 33  
A1AZ0 N41 C42 DOUB Y N 34  
A1AZ0 C04 C09 SING N N 35  
A1AZ0 C04 C05 DOUB Y N 36  
A1AZ0 C44 C46 SING N N 37  
A1AZ0 C44 N43 SING N N 38  
A1AZ0 C27 C22 SING Y N 39  
A1AZ0 C27 O28 SING N N 40  
A1AZ0 C48 N49 DOUB Y N 41  
A1AZ0 C22 N21 SING Y N 42  
A1AZ0 C09 O10 DOUB N N 43  
A1AZ0 C42 N21 SING Y N 44  
A1AZ0 C42 N43 SING N N 45  
A1AZ0 C14 N13 SING Y N 46  
A1AZ0 C14 C57 DOUB Y N 47  
A1AZ0 C46 N50 SING Y N 48  
A1AZ0 O28 C29 SING N N 49  
A1AZ0 N21 C20 SING N N 50  
A1AZ0 C06 C05 SING Y N 51  
A1AZ0 C06 C08 SING N N 52  
A1AZ0 C56 C57 SING Y N 53  
A1AZ0 C56 C58 SING N N 54  
A1AZ0 N60 C58 SING N N 55  
A1AZ0 C58 O59 DOUB N N 56  
A1AZ0 N49 N50 SING Y N 57  
A1AZ0 N50 C51 SING N N 58  
A1AZ0 C29 C30 SING N N 59  
A1AZ0 C51 C52 SING N N 60  
A1AZ0 C30 C31 SING N N 61  
A1AZ0 C31 N32 SING N N 62  
A1AZ0 C33 N32 SING N N 63  
A1AZ0 C33 C34 SING N N 64  
A1AZ0 N32 C37 SING N N 65  
A1AZ0 C37 C36 SING N N 66  
A1AZ0 C34 O35 SING N N 67  
A1AZ0 C36 O35 SING N N 68  
A1AZ0 C17 H1  SING N N 69  
A1AZ0 C17 H2  SING N N 70  
A1AZ0 C26 H3  SING N N 71  
A1AZ0 C01 H4  SING N N 72  
A1AZ0 C01 H5  SING N N 73  
A1AZ0 C01 H6  SING N N 74  
A1AZ0 C02 H7  SING N N 75  
A1AZ0 C02 H8  SING N N 76  
A1AZ0 C05 H9  SING N N 77  
A1AZ0 C08 H10 SING N N 78  
A1AZ0 C08 H11 SING N N 79  
A1AZ0 C08 H12 SING N N 80  
A1AZ0 C18 H13 SING N N 81  
A1AZ0 C19 H15 SING N N 82  
A1AZ0 C20 H17 SING N N 83  
A1AZ0 C20 H18 SING N N 84  
A1AZ0 C24 H19 SING N N 85  
A1AZ0 C29 H20 SING N N 86  
A1AZ0 C29 H21 SING N N 87  
A1AZ0 C30 H22 SING N N 88  
A1AZ0 C30 H23 SING N N 89  
A1AZ0 C31 H24 SING N N 90  
A1AZ0 C31 H25 SING N N 91  
A1AZ0 C33 H26 SING N N 92  
A1AZ0 C33 H27 SING N N 93  
A1AZ0 C34 H28 SING N N 94  
A1AZ0 C34 H29 SING N N 95  
A1AZ0 C36 H30 SING N N 96  
A1AZ0 C36 H31 SING N N 97  
A1AZ0 C37 H32 SING N N 98  
A1AZ0 C37 H33 SING N N 99  
A1AZ0 C47 H34 SING N N 100 
A1AZ0 C51 H35 SING N N 101 
A1AZ0 C51 H36 SING N N 102 
A1AZ0 C52 H37 SING N N 103 
A1AZ0 C52 H38 SING N N 104 
A1AZ0 C52 H39 SING N N 105 
A1AZ0 C53 H40 SING N N 106 
A1AZ0 C53 H41 SING N N 107 
A1AZ0 C53 H42 SING N N 108 
A1AZ0 C55 H43 SING N N 109 
A1AZ0 C57 H44 SING N N 110 
A1AZ0 C62 H45 SING N N 111 
A1AZ0 C62 H46 SING N N 112 
A1AZ0 C62 H47 SING N N 113 
A1AZ0 N11 H48 SING N N 114 
A1AZ0 N40 H50 SING N N 115 
A1AZ0 N40 H51 SING N N 116 
A1AZ0 N43 H52 SING N N 117 
A1AZ0 N60 H53 SING N N 118 
A1AZ0 N60 H54 SING N N 119 
# 
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 
A1AZ0 SMILES           ACDLabs              12.01 "Cc1cc(n(CC)n1)C(=O)Nc1nc2cc(cc(OC)c2n1C\C=C\Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(cc(OCCCN3CCOCC3)c21)C(N)=O)C(N)=O"                                                                                                                                                                                                  
A1AZ0 InChI            InChI                1.06  "InChI=1S/C42H51N13O7/c1-6-54-31(19-25(3)49-54)39(58)47-41-45-29-21-27(37(43)56)23-33(60-5)35(29)52(41)12-8-9-13-53-36-30(46-42(53)48-40(59)32-20-26(4)50-55(32)7-2)22-28(38(44)57)24-34(36)62-16-10-11-51-14-17-61-18-15-51/h8-9,19-24H,6-7,10-18H2,1-5H3,(H2,43,56)(H2,44,57)(H,45,47,58)(H,46,48,59)/b9-8+" 
A1AZ0 InChIKey         InChI                1.06  JGLMVXWAHNTPRF-CMDGGOBGSA-N                                                                                                                                                                                                                                                                                    
A1AZ0 SMILES_CANONICAL CACTVS               3.385 "CCn1nc(C)cc1C(=O)Nc2nc3cc(cc(OC)c3n2C\C=C\Cn4c(NC(=O)c5cc(C)nn5CC)nc6cc(cc(OCCCN7CCOCC7)c46)C(N)=O)C(N)=O"                                                                                                                                                                                                    
A1AZ0 SMILES           CACTVS               3.385 "CCn1nc(C)cc1C(=O)Nc2nc3cc(cc(OC)c3n2CC=CCn4c(NC(=O)c5cc(C)nn5CC)nc6cc(cc(OCCCN7CCOCC7)c46)C(N)=O)C(N)=O"                                                                                                                                                                                                      
A1AZ0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCn1c(cc(n1)C)C(=O)Nc2nc3cc(cc(c3n2C/C=C/Cn4c5c(cc(cc5OCCCN6CCOCC6)C(=O)N)nc4NC(=O)c7cc(nn7CC)C)OC)C(=O)N"                                                                                                                                                                                                    
A1AZ0 SMILES           "OpenEye OEToolkits" 2.0.7 "CCn1c(cc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CC=CCn4c5c(cc(cc5OCCCN6CCOCC6)C(=O)N)nc4NC(=O)c7cc(nn7CC)C)OC)C(=O)N"                                                                                                                                                                                                      
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1AZ0 "SYSTEMATIC NAME" ACDLabs              12.01 "1-[(2E)-4-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methoxy-1H-1,3-benzimidazol-1-yl}but-2-en-1-yl]-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-[3-(morpholin-4-yl)propoxy]-1H-1,3-benzimidazole-5-carboxamide" 
A1AZ0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[(~{E})-4-[5-aminocarbonyl-2-[(2-ethyl-5-methyl-pyrazol-3-yl)carbonylamino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methyl-pyrazol-3-yl)carbonylamino]-7-methoxy-benzimidazole-5-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 
A1AZ0 "Create component" 2024-07-25 RCSB 
A1AZ0 "Initial release"  2025-04-23 RCSB 
# 
