data_A1A3A
# 
_chem_comp.id                                    A1A3A 
_chem_comp.name                                  "1,1'-[(2E)-but-2-ene-1,4-diyl]bis{2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methoxy-1H-1,3-benzimidazole-5-carboxamide}" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H40 N12 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-23 
_chem_comp.pdbx_modified_date                    2025-06-13 
_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                        736.780 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A3A 
_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        9CUB 
_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 
A1A3A N1  N1  N 0 1 Y N N N N N 3.645  3.139  25.560 4.078  -0.791 1.253  N1  A1A3A 1  
A1A3A N3  N2  N 0 1 Y N N N N N 4.556  -1.665 21.342 7.828  3.568  -1.490 N3  A1A3A 2  
A1A3A C4  C1  C 0 1 Y N N N N N 1.548  9.134  19.388 -0.905 -2.803 -2.841 C4  A1A3A 3  
A1A3A C5  C2  C 0 1 Y N N N N N 3.090  -1.572 23.052 5.771  3.705  -0.760 C5  A1A3A 4  
A1A3A C6  C3  C 0 1 Y N N N N N 3.292  0.256  17.013 -5.685 3.866  0.576  C6  A1A3A 5  
A1A3A C7  C4  C 0 1 Y N N N N N 3.746  6.458  27.257 1.958  -3.505 2.692  C7  A1A3A 6  
A1A3A C8  C5  C 0 1 Y N N N N N 2.066  9.189  18.097 -2.096 -3.530 -2.719 C8  A1A3A 7  
A1A3A C10 C6  C 0 1 Y N N N N N 2.208  6.799  18.071 -3.199 -1.579 -1.834 C10 A1A3A 8  
A1A3A N12 N3  N 0 1 N N N N N N 2.100  3.329  18.610 -4.248 1.559  -0.642 N12 A1A3A 9  
A1A3A C13 C7  C 0 1 Y N N N N N 4.402  6.561  24.937 0.781  -1.424 2.382  C13 A1A3A 10 
A1A3A C15 C8  C 0 1 Y N N N N N 3.777  -0.389 23.031 6.269  2.442  -0.493 C15 A1A3A 11 
A1A3A C17 C9  C 0 1 Y N N N N N 3.601  -2.328 21.986 6.810  4.385  -1.399 C17 A1A3A 12 
A1A3A C20 C10 C 0 1 Y N N N N N 2.023  4.641  18.578 -3.589 0.453  -1.148 C20 A1A3A 13 
A1A3A C21 C11 C 0 1 N N N N N N 3.552  4.946  21.600 0.660  1.541  -0.043 C21 A1A3A 14 
A1A3A C22 C12 C 0 1 N N N N N N 2.314  4.480  21.777 -0.648 1.557  -0.113 C22 A1A3A 15 
A1A3A C24 C13 C 0 1 N N N N N N 2.265  10.525 17.442 -2.136 -4.950 -3.124 C24 A1A3A 16 
A1A3A C26 C14 C 0 1 N N N N N N 2.585  2.660  17.544 -5.552 1.474  -0.313 C26 A1A3A 17 
A1A3A C28 C15 C 0 1 N N N N N N 3.299  -2.357 17.035 -6.615 6.019  1.669  C28 A1A3A 18 
A1A3A C1  C16 C 0 1 Y N N N N N 3.520  5.090  27.144 3.124  -2.938 2.187  C1  A1A3A 19 
A1A3A C2  C17 C 0 1 Y N N N N N 2.435  8.018  17.444 -3.240 -2.920 -2.216 C2  A1A3A 20 
A1A3A C3  C18 C 0 1 Y N N N N N 4.194  7.189  26.159 0.787  -2.742 2.788  C3  A1A3A 21 
A1A3A C9  C19 C 0 1 Y N N N N N 3.775  4.468  25.929 3.123  -1.605 1.775  C9  A1A3A 22 
A1A3A C11 C20 C 0 1 Y N N N N N 4.212  5.181  24.835 1.944  -0.847 1.874  C11 A1A3A 23 
A1A3A C12 C21 C 0 1 Y N N N N N 1.660  6.731  19.331 -2.002 -0.855 -1.966 C12 A1A3A 24 
A1A3A C14 C22 C 0 1 Y N N N N N 1.352  7.911  20.009 -0.859 -1.476 -2.465 C14 A1A3A 25 
A1A3A C16 C23 C 0 1 Y N N N N N 2.525  1.181  17.668 -6.224 2.614  0.330  C16 A1A3A 26 
A1A3A C18 C24 C 0 1 Y N N N N N 2.814  -0.997 17.428 -6.703 4.590  1.199  C18 A1A3A 27 
A1A3A C19 C25 C 0 1 Y N N N N N 4.001  3.012  24.260 3.570  0.394  1.030  C19 A1A3A 28 
A1A3A C23 C26 C 0 1 N N N N N N 3.518  7.147  28.570 1.955  -4.916 3.128  C23 A1A3A 29 
A1A3A C25 C27 C 0 1 N N N N N N 3.654  0.748  23.979 5.563  1.337  0.174  C25 A1A3A 30 
A1A3A C27 C28 C 0 1 N N N N N N 3.196  -3.696 21.537 6.767  5.807  -1.895 C27 A1A3A 31 
A1A3A C29 C29 C 0 1 N N N N N N 5.089  1.384  20.444 9.175  1.278  0.449  C29 A1A3A 32 
A1A3A C30 C30 C 0 1 N N N N N N 0.911  0.771  20.756 -8.398 0.760  2.077  C30 A1A3A 33 
A1A3A C31 C31 C 0 1 N N N N N N 4.737  8.591  23.685 -1.512 -1.343 3.005  C31 A1A3A 34 
A1A3A C32 C32 C 0 1 N N N N N N 1.291  8.587  22.303 1.433  -1.477 -3.099 C32 A1A3A 35 
A1A3A C33 C33 C 0 1 N N N N N N 4.748  4.599  22.426 1.343  1.555  1.300  C33 A1A3A 36 
A1A3A C34 C34 C 0 1 N N N N N N 1.125  4.840  20.939 -1.331 1.543  -1.456 C34 A1A3A 37 
A1A3A C35 C35 C 0 1 N N N N N N 5.654  0.490  21.517 8.462  1.283  -0.905 C35 A1A3A 38 
A1A3A C36 C36 C 0 1 N N N N N N 0.555  0.943  19.300 -8.453 1.535  0.758  C36 A1A3A 39 
A1A3A N2  N4  N 0 1 Y N N N N N 2.410  5.509  17.615 -4.129 -0.725 -1.330 N2  A1A3A 40 
A1A3A N4  N5  N 0 1 Y N N N N N 1.800  -0.866 18.280 -7.747 3.809  1.303  N4  A1A3A 41 
A1A3A N5  N6  N 0 1 Y N N N N N 4.376  4.260  23.798 2.255  0.412  1.396  N5  A1A3A 42 
A1A3A N6  N7  N 0 1 Y N N N N N 1.530  5.374  19.638 -2.274 0.423  -1.513 N6  A1A3A 43 
A1A3A N7  N8  N 0 1 Y N N N N N 4.668  -0.475 22.007 7.549  2.427  -0.972 N7  A1A3A 44 
A1A3A N8  N9  N 0 1 Y N N N N N 1.625  0.483  18.412 -7.504 2.649  0.806  N8  A1A3A 45 
A1A3A N9  N10 N 0 1 N N N N N N 4.097  6.632  29.649 0.827  -5.468 3.618  N9  A1A3A 46 
A1A3A N10 N11 N 0 1 N N N N N N 1.974  10.635 16.149 -1.029 -5.544 -3.611 N10 A1A3A 47 
A1A3A N11 N12 N 0 1 N N N N N N 4.007  1.951  23.481 4.263  1.469  0.501  N11 A1A3A 48 
A1A3A O1  O1  O 0 1 N N N N N N 2.822  8.174  28.610 2.970  -5.580 3.045  O1  A1A3A 49 
A1A3A O2  O2  O 0 1 N N N N N N 2.664  11.485 18.121 -3.169 -5.583 -3.018 O2  A1A3A 50 
A1A3A O3  O3  O 0 1 N N N N N N 3.287  0.524  25.132 6.153  0.304  0.429  O3  A1A3A 51 
A1A3A O4  O4  O 0 1 N N N N N N 3.001  3.170  16.499 -6.174 0.456  -0.549 O4  A1A3A 52 
A1A3A O5  O5  O 0 1 N N N N N N 4.874  7.171  23.803 -0.358 -0.688 2.476  O5  A1A3A 53 
A1A3A O6  O6  O 0 1 N N N N N N 0.806  7.752  21.253 0.301  -0.776 -2.580 O6  A1A3A 54 
A1A3A H4  H2  H 0 1 N N N N N N 1.298  10.047 19.907 -0.018 -3.284 -3.228 H4  A1A3A 55 
A1A3A H5  H3  H 0 1 N N N N N N 2.315  -1.864 23.745 4.788  4.084  -0.525 H5  A1A3A 56 
A1A3A H6  H4  H 0 1 N N N N N N 4.098  0.450  16.321 -4.688 4.207  0.339  H6  A1A3A 57 
A1A3A H39 H5  H 0 1 N N N N N N 1.800  2.829  19.422 -3.771 2.395  -0.523 H39 A1A3A 58 
A1A3A H7  H6  H 0 1 N N N N N N 3.703  5.638  20.785 1.249  1.517  -0.948 H7  A1A3A 59 
A1A3A H8  H7  H 0 1 N N N N N N 2.156  3.787  22.590 -1.237 1.581  0.792  H8  A1A3A 60 
A1A3A H12 H8  H 0 1 N N N N N N 2.699  -3.123 17.548 -6.926 6.686  0.865  H12 A1A3A 61 
A1A3A H13 H9  H 0 1 N N N N N N 3.199  -2.482 15.947 -7.268 6.160  2.531  H13 A1A3A 62 
A1A3A H14 H10 H 0 1 N N N N N N 4.356  -2.466 17.321 -5.587 6.246  1.952  H14 A1A3A 63 
A1A3A H1  H11 H 0 1 N N N N N N 3.153  4.522  27.986 4.026  -3.527 2.114  H1  A1A3A 64 
A1A3A H2  H12 H 0 1 N N N N N N 2.891  8.055  16.466 -4.158 -3.482 -2.122 H2  A1A3A 65 
A1A3A H3  H13 H 0 1 N N N N N N 4.380  8.248  26.258 -0.115 -3.188 3.181  H3  A1A3A 66 
A1A3A H11 H14 H 0 1 N N N N N N 3.796  -3.988 20.662 6.411  5.822  -2.925 H11 A1A3A 67 
A1A3A H10 H15 H 0 1 N N N N N N 3.364  -4.414 22.353 6.091  6.390  -1.269 H10 A1A3A 68 
A1A3A H9  H16 H 0 1 N N N N N N 2.130  -3.692 21.266 7.767  6.239  -1.850 H9  A1A3A 69 
A1A3A H17 H17 H 0 1 N N N N N N 5.863  2.089  20.108 9.741  2.202  0.565  H17 A1A3A 70 
A1A3A H15 H18 H 0 1 N N N N N N 4.758  0.771  19.593 8.437  1.201  1.247  H15 A1A3A 71 
A1A3A H16 H19 H 0 1 N N N N N N 4.233  1.944  20.847 9.854  0.427  0.498  H16 A1A3A 72 
A1A3A H19 H20 H 0 1 N N N N N N 0.080  1.129  21.382 -9.105 -0.069 2.041  H19 A1A3A 73 
A1A3A H18 H21 H 0 1 N N N N N N 1.095  -0.293 20.965 -7.391 0.373  2.229  H18 A1A3A 74 
A1A3A H20 H22 H 0 1 N N N N N N 1.817  1.352  20.983 -8.660 1.425  2.900  H20 A1A3A 75 
A1A3A H21 H23 H 0 1 N N N N N N 5.162  8.922  22.726 -1.302 -1.688 4.017  H21 A1A3A 76 
A1A3A H22 H24 H 0 1 N N N N N N 3.672  8.861  23.727 -2.349 -0.646 3.026  H22 A1A3A 77 
A1A3A H23 H25 H 0 1 N N N N N N 5.272  9.081  24.512 -1.766 -2.197 2.376  H23 A1A3A 78 
A1A3A H24 H26 H 0 1 N N N N N N 0.763  8.346  23.237 2.290  -0.805 -3.139 H24 A1A3A 79 
A1A3A H25 H27 H 0 1 N N N N N N 2.369  8.417  22.438 1.665  -2.323 -2.451 H25 A1A3A 80 
A1A3A H26 H28 H 0 1 N N N N N N 1.115  9.641  22.044 1.208  -1.839 -4.102 H26 A1A3A 81 
A1A3A H28 H29 H 0 1 N N N N N N 5.258  3.737  21.971 1.907  2.481  1.411  H28 A1A3A 82 
A1A3A H27 H30 H 0 1 N N N N N N 5.431  5.461  22.444 0.594  1.489  2.089  H27 A1A3A 83 
A1A3A H29 H31 H 0 1 N N N N N N 0.531  5.600  21.468 -1.870 2.479  -1.600 H29 A1A3A 84 
A1A3A H30 H32 H 0 1 N N N N N N 0.513  3.940  20.781 -0.585 1.429  -2.243 H30 A1A3A 85 
A1A3A H32 H33 H 0 1 N N N N N N 6.513  -0.059 21.105 9.200  1.360  -1.704 H32 A1A3A 86 
A1A3A H31 H34 H 0 1 N N N N N N 5.988  1.114  22.359 7.896  0.359  -1.021 H31 A1A3A 87 
A1A3A H34 H35 H 0 1 N N N N N N 0.366  2.009  19.105 -8.192 0.870  -0.065 H34 A1A3A 88 
A1A3A H33 H36 H 0 1 N N N N N N -0.356 0.364  19.087 -9.461 1.922  0.607  H33 A1A3A 89 
A1A3A H35 H38 H 0 1 N N N N N N 3.980  7.074  30.538 0.017  -4.938 3.684  H35 A1A3A 90 
A1A3A H36 H39 H 0 1 N N N N N N 4.650  5.802  29.572 0.825  -6.394 3.904  H36 A1A3A 91 
A1A3A H37 H40 H 0 1 N N N N N N 2.074  11.516 15.687 -0.205 -5.038 -3.695 H37 A1A3A 92 
A1A3A H38 H41 H 0 1 N N N N N N 1.655  9.836  15.638 -1.055 -6.476 -3.877 H38 A1A3A 93 
A1A3A H40 H42 H 0 1 N N N N N N 4.273  2.037  22.521 3.812  2.317  0.367  H40 A1A3A 94 
# 
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 
A1A3A N10 C24 SING N N 1  
A1A3A O4  C26 DOUB N N 2  
A1A3A C6  C18 SING Y N 3  
A1A3A C6  C16 DOUB Y N 4  
A1A3A C28 C18 SING N N 5  
A1A3A C18 N4  DOUB Y N 6  
A1A3A C24 C8  SING N N 7  
A1A3A C24 O2  DOUB N N 8  
A1A3A C2  C10 DOUB Y N 9  
A1A3A C2  C8  SING Y N 10 
A1A3A C26 C16 SING N N 11 
A1A3A C26 N12 SING N N 12 
A1A3A N2  C10 SING Y N 13 
A1A3A N2  C20 DOUB Y N 14 
A1A3A C16 N8  SING Y N 15 
A1A3A C10 C12 SING Y N 16 
A1A3A C8  C4  DOUB Y N 17 
A1A3A N4  N8  SING Y N 18 
A1A3A N8  C36 SING N N 19 
A1A3A C20 N12 SING N N 20 
A1A3A C20 N6  SING Y N 21 
A1A3A C36 C30 SING N N 22 
A1A3A C12 N6  SING Y N 23 
A1A3A C12 C14 DOUB Y N 24 
A1A3A C4  C14 SING Y N 25 
A1A3A N6  C34 SING N N 26 
A1A3A C14 O6  SING N N 27 
A1A3A C29 C35 SING N N 28 
A1A3A C34 C22 SING N N 29 
A1A3A O6  C32 SING N N 30 
A1A3A N3  C17 DOUB Y N 31 
A1A3A N3  N7  SING Y N 32 
A1A3A C35 N7  SING N N 33 
A1A3A C27 C17 SING N N 34 
A1A3A C21 C22 DOUB N E 35 
A1A3A C21 C33 SING N N 36 
A1A3A C17 C5  SING Y N 37 
A1A3A N7  C15 SING Y N 38 
A1A3A C33 N5  SING N N 39 
A1A3A C15 C5  DOUB Y N 40 
A1A3A C15 C25 SING N N 41 
A1A3A N11 C25 SING N N 42 
A1A3A N11 C19 SING N N 43 
A1A3A C31 O5  SING N N 44 
A1A3A N5  C19 SING Y N 45 
A1A3A N5  C11 SING Y N 46 
A1A3A O5  C13 SING N N 47 
A1A3A C25 O3  DOUB N N 48 
A1A3A C19 N1  DOUB Y N 49 
A1A3A C11 C13 DOUB Y N 50 
A1A3A C11 C9  SING Y N 51 
A1A3A C13 C3  SING Y N 52 
A1A3A N1  C9  SING Y N 53 
A1A3A C9  C1  DOUB Y N 54 
A1A3A C3  C7  DOUB Y N 55 
A1A3A C1  C7  SING Y N 56 
A1A3A C7  C23 SING N N 57 
A1A3A C23 O1  DOUB N N 58 
A1A3A C23 N9  SING N N 59 
A1A3A C4  H4  SING N N 60 
A1A3A C5  H5  SING N N 61 
A1A3A C6  H6  SING N N 62 
A1A3A N12 H39 SING N N 63 
A1A3A C21 H7  SING N N 64 
A1A3A C22 H8  SING N N 65 
A1A3A C28 H12 SING N N 66 
A1A3A C28 H13 SING N N 67 
A1A3A C28 H14 SING N N 68 
A1A3A C1  H1  SING N N 69 
A1A3A C2  H2  SING N N 70 
A1A3A C3  H3  SING N N 71 
A1A3A C27 H11 SING N N 72 
A1A3A C27 H10 SING N N 73 
A1A3A C27 H9  SING N N 74 
A1A3A C29 H17 SING N N 75 
A1A3A C29 H15 SING N N 76 
A1A3A C29 H16 SING N N 77 
A1A3A C30 H19 SING N N 78 
A1A3A C30 H18 SING N N 79 
A1A3A C30 H20 SING N N 80 
A1A3A C31 H21 SING N N 81 
A1A3A C31 H22 SING N N 82 
A1A3A C31 H23 SING N N 83 
A1A3A C32 H24 SING N N 84 
A1A3A C32 H25 SING N N 85 
A1A3A C32 H26 SING N N 86 
A1A3A C33 H28 SING N N 87 
A1A3A C33 H27 SING N N 88 
A1A3A C34 H29 SING N N 89 
A1A3A C34 H30 SING N N 90 
A1A3A C35 H32 SING N N 91 
A1A3A C35 H31 SING N N 92 
A1A3A C36 H34 SING N N 93 
A1A3A C36 H33 SING N N 94 
A1A3A N9  H35 SING N N 95 
A1A3A N9  H36 SING N N 96 
A1A3A N10 H37 SING N N 97 
A1A3A N10 H38 SING N N 98 
A1A3A N11 H40 SING N N 99 
# 
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 
A1A3A SMILES           ACDLabs              14.52 "Cc1cc(C(=O)Nc2nc3cc(cc(OC)c3n2C\C=C\Cn2c3c(OC)cc(cc3nc2NC(=O)c2cc(C)nn2CC)C(N)=O)C(N)=O)n(CC)n1"                                                                                                                                                                                     
A1A3A InChI            InChI                1.06  "InChI=1S/C36H40N12O6/c1-7-47-25(13-19(3)43-47)33(51)41-35-39-23-15-21(31(37)49)17-27(53-5)29(23)45(35)11-9-10-12-46-30-24(16-22(32(38)50)18-28(30)54-6)40-36(46)42-34(52)26-14-20(4)44-48(26)8-2/h9-10,13-18H,7-8,11-12H2,1-6H3,(H2,37,49)(H2,38,50)(H,39,41,51)(H,40,42,52)/b10-9+" 
A1A3A InChIKey         InChI                1.06  YEJJHVBGRSTCLL-MDZDMXLPSA-N                                                                                                                                                                                                                                                           
A1A3A SMILES_CANONICAL CACTVS               3.385 "CCn1nc(C)cc1C(=O)Nc2nc3cc(cc(OC)c3n2C\C=C\Cn4c(NC(=O)c5cc(C)nn5CC)nc6cc(cc(OC)c46)C(N)=O)C(N)=O"                                                                                                                                                                                     
A1A3A SMILES           CACTVS               3.385 "CCn1nc(C)cc1C(=O)Nc2nc3cc(cc(OC)c3n2CC=CCn4c(NC(=O)c5cc(C)nn5CC)nc6cc(cc(OC)c46)C(N)=O)C(N)=O"                                                                                                                                                                                       
A1A3A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCn1c(cc(n1)C)C(=O)Nc2nc3cc(cc(c3n2C/C=C/Cn4c5c(cc(cc5OC)C(=O)N)nc4NC(=O)c6cc(nn6CC)C)OC)C(=O)N"                                                                                                                                                                                     
A1A3A SMILES           "OpenEye OEToolkits" 2.0.7 "CCn1c(cc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CC=CCn4c5c(cc(cc5OC)C(=O)N)nc4NC(=O)c6cc(nn6CC)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 
A1A3A "SYSTEMATIC NAME" ACDLabs              14.52 "1,1'-[(2E)-but-2-ene-1,4-diyl]bis{2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methoxy-1H-1,3-benzimidazole-5-carboxamide}"                                                                           
A1A3A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[(~{E})-4-[5-aminocarbonyl-2-[(2-ethyl-5-methyl-pyrazol-3-yl)carbonylamino]-7-methoxy-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 
A1A3A "Create component" 2024-08-23 RCSB 
A1A3A "Initial release"  2025-06-18 RCSB 
# 
