data_A1A4W
# 
_chem_comp.id                                    A1A4W 
_chem_comp.name                                  "(2E)-1-[(2E)-4-{(2E)-5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)imino]-3-methyl-2,3-dihydro-1H-1,3-benzimidazol-1-yl}-2,3-dimethylbut-2-en-1-yl]-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)imino]-7-[(3-methoxyphenyl)methoxy]-3-methyl-2,3-dihydro-1H-1,3-benzimidazole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C46 H52 N12 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-05 
_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                        868.982 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A4W 
_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        9CUD 
_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 
A1A4W N1  N1  N 0 1 Y N N N N N -17.288 11.535 -16.306 -7.501  3.951  0.023  N1  A1A4W 1   
A1A4W N3  N2  N 0 1 N N N N N N -13.347 9.906  -17.270 -3.952  1.680  0.117  N3  A1A4W 2   
A1A4W C4  C1  C 0 1 Y N N N N N -9.399  7.224  -16.663 -0.579  0.003  -2.940 C4  A1A4W 3   
A1A4W C5  C2  C 0 1 Y N N N N N -8.091  4.748  -20.319 5.715   5.690  0.381  C5  A1A4W 4   
A1A4W C6  C3  C 0 1 Y N N N N N -8.438  9.798  -17.288 -2.875  -1.521 -3.360 C6  A1A4W 5   
A1A4W C7  C4  C 0 1 Y N N N N N -16.026 0.385  -18.846 4.074   -3.154 -0.717 C7  A1A4W 6   
A1A4W C8  C5  C 0 1 Y N N N N N -13.702 0.455  -19.491 5.377   -1.127 -0.944 C8  A1A4W 7   
A1A4W C10 C6  C 0 1 Y N N N N N -16.099 12.325 -18.050 -7.611  1.929  0.850  C10 A1A4W 8   
A1A4W N12 N3  N 0 1 N N N N N N -15.854 -2.433 -19.639 7.380   -2.624 -2.311 N12 A1A4W 9   
A1A4W C13 C7  C 0 1 Y N N N N N -14.851 -0.272 -19.191 5.221   -2.499 -1.167 C13 A1A4W 10  
A1A4W C15 C8  C 0 1 Y N N N N N -10.273 8.265  -16.935 -1.730  0.254  -2.200 C15 A1A4W 11  
A1A4W C17 C9  C 0 1 Y N N N N N -16.039 1.771  -18.870 3.088   -2.441 -0.055 C17 A1A4W 12  
A1A4W C20 C10 C 0 1 Y N N N N N -13.733 1.839  -19.499 4.396   -0.419 -0.279 C20 A1A4W 13  
A1A4W C21 C11 C 0 1 Y N N N N N -15.351 11.347 -17.447 -6.313  2.192  0.451  C21 A1A4W 14  
A1A4W C22 C12 C 0 1 Y N N N N N -19.036 6.741  -18.284 -1.217  -3.284 2.880  C22 A1A4W 15  
A1A4W C24 C13 C 0 1 Y N N N N N -20.472 8.418  -18.198 -2.221  -4.537 4.401  C24 A1A4W 16  
A1A4W C26 C14 C 0 1 N N N N N N -16.604 3.930  -18.748 1.288   -1.696 1.031  C26 A1A4W 17  
A1A4W C28 C15 C 0 1 N N N N N N -14.800 -1.771 -19.177 6.271   -3.256 -1.878 C28 A1A4W 18  
A1A4W C1  C16 C 0 1 Y N N N N N -7.870  3.443  -19.917 5.180   5.242  -0.811 C1  A1A4W 19  
A1A4W C2  C17 C 0 1 Y N N N N N -8.041  7.477  -16.727 -0.572  -0.995 -3.887 C2  A1A4W 20  
A1A4W C3  C18 C 0 1 Y N N N N N -8.931  2.571  -19.759 5.193   3.893  -1.112 C3  A1A4W 21  
A1A4W C9  C19 C 0 1 Y N N N N N -10.458 4.293  -20.404 6.279   3.431  0.971  C9  A1A4W 22  
A1A4W C11 C20 C 0 1 Y N N N N N -20.116 7.211  -17.583 -1.965  -4.438 3.031  C11 A1A4W 23  
A1A4W C12 C21 C 0 1 Y N N N N N -7.556  8.761  -16.991 -1.720  -1.765 -4.104 C12 A1A4W 24  
A1A4W C14 C22 C 0 1 Y N N N N N -10.234 2.985  -19.987 5.742   2.989  -0.222 C14 A1A4W 25  
A1A4W C16 C23 C 0 1 Y N N N N N -9.797  9.534  -17.226 -2.880  -0.512 -2.412 C16 A1A4W 26  
A1A4W C18 C24 C 0 1 Y N N N N N -14.914 2.517  -19.186 3.246   -1.070 0.166  C18 A1A4W 27  
A1A4W C19 C25 C 0 1 Y N N N N N -9.389  5.165  -20.554 6.272   4.785  1.273  C19 A1A4W 28  
A1A4W C23 C26 C 0 1 Y N N N N N -17.282 12.410 -17.307 -8.331  3.090  0.554  C23 A1A4W 29  
A1A4W C25 C27 C 0 1 N N N N N N -12.030 9.611  -17.275 -3.319  0.982  -0.817 C25 A1A4W 30  
A1A4W C27 C28 C 0 1 N N N N N N -6.081  9.007  -17.041 -1.707  -2.840 -5.116 C27 A1A4W 31  
A1A4W C29 C29 C 0 1 N N N N N N -13.984 10.944 -17.838 -5.156  1.282  0.549  C29 A1A4W 32  
A1A4W C30 C30 C 0 1 N N N N N N -18.350 5.457  -18.056 -0.691  -2.730 1.618  C30 A1A4W 33  
A1A4W C31 C31 C 0 1 N N N N N N -13.118 6.669  -18.030 -0.266  1.566  0.416  C31 A1A4W 34  
A1A4W C32 C32 C 0 1 N N N N N N -13.905 5.583  -18.022 1.029   1.454  0.253  C32 A1A4W 35  
A1A4W C33 C33 C 0 1 N N N N N N -18.452 13.316 -17.530 -9.801  3.310  0.802  C33 A1A4W 36  
A1A4W C34 C34 C 0 1 N N N N N N -21.584 9.351  -17.838 -3.005  -5.629 5.081  C34 A1A4W 37  
A1A4W C35 C35 C 0 1 N N N N N N -12.716 7.407  -19.281 -0.910  1.076  1.688  C35 A1A4W 38  
A1A4W C36 C36 C 0 1 N N N N N N -14.284 4.832  -16.773 1.687   2.040  -0.969 C36 A1A4W 39  
A1A4W C37 C37 C 0 1 N N N N N N -16.072 8.456  -15.995 -5.039  3.879  -2.094 C37 A1A4W 40  
A1A4W C38 C38 C 0 1 N N N N N N -16.528 8.438  -19.848 1.098   -1.863 4.826  C38 A1A4W 41  
A1A4W C39 C39 C 0 1 N N N N N N -10.804 11.772 -17.765 -5.220  -0.557 -1.411 C39 A1A4W 42  
A1A4W C40 C40 C 0 1 N N N N N N -18.431 2.256  -18.249 1.287   -4.154 0.489  C40 A1A4W 43  
A1A4W C41 C41 C 0 1 N N N N N N -8.948  7.495  -20.300 6.758   6.631  2.691  C41 A1A4W 44  
A1A4W C42 C42 C 0 1 N N N N N N -11.358 2.003  -19.830 5.749   1.518  -0.551 C42 A1A4W 45  
A1A4W C43 C43 C 0 1 N N N N N N -12.559 7.213  -16.743 -1.112  2.183  -0.667 C43 A1A4W 46  
A1A4W C44 C44 C 0 1 N N N N N N -14.447 5.028  -19.310 1.860   0.741  1.288  C44 A1A4W 47  
A1A4W C45 C45 C 0 1 N N N N N N -15.786 9.828  -15.436 -5.147  4.157  -0.594 C45 A1A4W 48  
A1A4W C46 C46 C 0 1 N N N N N N -17.742 7.667  -20.290 -0.345  -1.525 4.447  C46 A1A4W 49  
A1A4W N2  N4  N 0 1 Y N N N N N -19.664 8.696  -19.217 -1.661  -3.510 4.988  N2  A1A4W 50  
A1A4W N4  N5  N 0 1 N N N N N N -17.222 5.124  -18.705 0.111   -1.657 1.642  N4  A1A4W 51  
A1A4W N5  N6  N 0 1 Y N N N N N -16.085 10.886 -16.401 -6.317  3.461  -0.051 N5  A1A4W 52  
A1A4W N6  N7  N 0 1 Y N N N N N -18.785 7.649  -19.264 -1.069  -2.759 4.131  N6  A1A4W 53  
A1A4W N7  N8  N 0 1 N N N N N N -10.898 10.353 -17.443 -3.854  -0.041 -1.536 N7  A1A4W 54  
A1A4W N8  N9  N 0 1 N N N N N N -17.073 2.662  -18.598 1.861   -2.806 0.492  N8  A1A4W 55  
A1A4W N9  N10 N 0 1 N N N N N N -11.660 8.339  -16.943 -2.028  1.175  -1.206 N9  A1A4W 56  
A1A4W N10 N11 N 0 1 N N N N N N -15.292 3.860  -19.118 2.117   -0.632 0.846  N10 A1A4W 57  
A1A4W N11 N12 N 0 1 N N N N N N -5.612  10.097 -16.448 -0.592  -3.076 -5.835 N11 A1A4W 58  
A1A4W O1  O1  O 0 1 N N N N N N -5.349  8.192  -17.619 -2.703  -3.512 -5.302 O1  A1A4W 59  
A1A4W O2  O2  O 0 1 N N N N N N -13.798 -2.338 -18.732 6.136   -4.448 -2.071 O2  A1A4W 60  
A1A4W O3  O3  O 0 1 N N N N N N -13.613 11.485 -18.879 -5.295  0.167  1.024  O3  A1A4W 61  
A1A4W O4  O4  O 0 1 N N N N N N -18.749 4.883  -17.047 -0.986  -3.248 0.555  O4  A1A4W 62  
A1A4W O5  O5  O 0 1 N N N N N N -9.638  6.445  -20.967 6.800   5.223  2.447  O5  A1A4W 63  
A1A4W O6  O6  O 0 1 N N N N N N -12.650 2.634  -19.789 4.549   0.915  -0.063 O6  A1A4W 64  
A1A4W H4  H2  H 0 1 N N N N N N -9.769  6.242  -16.408 0.308   0.596  -2.775 H4  A1A4W 65  
A1A4W H5  H3  H 0 1 N N N N N N -7.264  5.430  -20.447 5.705   6.744  0.616  H5  A1A4W 66  
A1A4W H6  H4  H 0 1 N N N N N N -8.073  10.778 -17.558 -3.762  -2.114 -3.525 H6  A1A4W 67  
A1A4W H7  H5  H 0 1 N N N N N N -16.908 -0.171 -18.566 3.953   -4.213 -0.890 H7  A1A4W 68  
A1A4W H8  H6  H 0 1 N N N N N N -12.782 -0.063 -19.719 6.266   -0.622 -1.291 H8  A1A4W 69  
A1A4W H10 H7  H 0 1 N N N N N N -15.831 12.909 -18.918 -7.988  1.021  1.296  H10 A1A4W 70  
A1A4W H51 H8  H 0 1 N N N N N N -15.857 -3.433 -19.636 7.488   -1.672 -2.157 H51 A1A4W 71  
A1A4W H52 H9  H 0 1 N N N N N N -16.645 -1.932 -19.990 8.070   -3.120 -2.778 H52 A1A4W 72  
A1A4W H1  H10 H 0 1 N N N N N N -6.863  3.103  -19.725 4.749   5.947  -1.507 H1  A1A4W 73  
A1A4W H2  H11 H 0 1 N N N N N N -7.343  6.668  -16.570 0.321   -1.185 -4.463 H2  A1A4W 74  
A1A4W H3  H12 H 0 1 N N N N N N -8.742  1.553  -19.454 4.774   3.545  -2.045 H3  A1A4W 75  
A1A4W H9  H13 H 0 1 N N N N N N -11.463 4.630  -20.611 6.703   2.724  1.668  H9  A1A4W 76  
A1A4W H11 H14 H 0 1 N N N N N N -20.593 6.747  -16.733 -2.284  -5.117 2.254  H11 A1A4W 77  
A1A4W H13 H15 H 0 1 N N N N N N -19.221 13.116 -16.770 -9.942  3.734  1.796  H13 A1A4W 78  
A1A4W H12 H16 H 0 1 N N N N N N -18.124 14.363 -17.453 -10.197 3.997  0.054  H12 A1A4W 79  
A1A4W H14 H17 H 0 1 N N N N N N -18.870 13.135 -18.531 -10.327 2.358  0.735  H14 A1A4W 80  
A1A4W H15 H18 H 0 1 N N N N N N -21.579 10.211 -18.524 -2.330  -6.437 5.367  H15 A1A4W 81  
A1A4W H17 H19 H 0 1 N N N N N N -22.546 8.823  -17.919 -3.489  -5.228 5.971  H17 A1A4W 82  
A1A4W H16 H20 H 0 1 N N N N N N -21.446 9.705  -16.806 -3.762  -6.013 4.397  H16 A1A4W 83  
A1A4W H18 H21 H 0 1 N N N N N N -12.071 8.257  -19.015 -0.994  1.902  2.394  H18 A1A4W 84  
A1A4W H19 H22 H 0 1 N N N N N N -12.168 6.726  -19.948 -1.903  0.685  1.465  H19 A1A4W 85  
A1A4W H20 H23 H 0 1 N N N N N N -13.616 7.777  -19.794 -0.299  0.286  2.124  H20 A1A4W 86  
A1A4W H22 H24 H 0 1 N N N N N N -13.835 5.324  -15.898 1.965   3.076  -0.772 H22 A1A4W 87  
A1A4W H23 H25 H 0 1 N N N N N N -15.379 4.825  -16.668 2.581   1.465  -1.212 H23 A1A4W 88  
A1A4W H21 H26 H 0 1 N N N N N N -13.915 3.798  -16.841 0.993   2.004  -1.809 H21 A1A4W 89  
A1A4W H24 H27 H 0 1 N N N N N N -15.834 7.694  -15.238 -4.931  2.807  -2.258 H24 A1A4W 90  
A1A4W H26 H28 H 0 1 N N N N N N -17.136 8.385  -16.265 -5.938  4.235  -2.596 H26 A1A4W 91  
A1A4W H25 H29 H 0 1 N N N N N N -15.455 8.289  -16.890 -4.169  4.397  -2.498 H25 A1A4W 92  
A1A4W H27 H30 H 0 1 N N N N N N -15.773 8.425  -20.648 1.636   -0.945 5.061  H27 A1A4W 93  
A1A4W H28 H31 H 0 1 N N N N N N -16.813 9.478  -19.631 1.101   -2.519 5.696  H28 A1A4W 94  
A1A4W H29 H32 H 0 1 N N N N N N -16.110 7.975  -18.942 1.585   -2.365 3.990  H29 A1A4W 95  
A1A4W H31 H33 H 0 1 N N N N N N -9.746  12.064 -17.831 -5.901  0.267  -1.198 H31 A1A4W 96  
A1A4W H30 H34 H 0 1 N N N N N N -11.298 11.963 -18.729 -5.512  -1.039 -2.343 H30 A1A4W 97  
A1A4W H32 H35 H 0 1 N N N N N N -11.298 12.360 -16.978 -5.261  -1.282 -0.598 H32 A1A4W 98  
A1A4W H35 H36 H 0 1 N N N N N N -19.051 3.150  -18.084 2.086   -4.889 0.393  H35 A1A4W 99  
A1A4W H34 H37 H 0 1 N N N N N N -18.858 1.660  -19.069 0.749   -4.322 1.422  H34 A1A4W 100 
A1A4W H33 H38 H 0 1 N N N N N N -18.408 1.651  -17.330 0.598   -4.254 -0.350 H33 A1A4W 101 
A1A4W H36 H39 H 0 1 N N N N N N -9.244  8.462  -20.733 5.722   6.969  2.691  H36 A1A4W 102 
A1A4W H37 H40 H 0 1 N N N N N N -9.203  7.479  -19.230 7.211   6.845  3.660  H37 A1A4W 103 
A1A4W H38 H41 H 0 1 N N N N N N -7.864  7.356  -20.421 7.311   7.152  1.909  H38 A1A4W 104 
A1A4W H40 H42 H 0 1 N N N N N N -11.335 1.304  -20.679 5.807   1.388  -1.632 H40 A1A4W 105 
A1A4W H39 H43 H 0 1 N N N N N N -11.209 1.446  -18.893 6.611   1.045  -0.081 H39 A1A4W 106 
A1A4W H41 H44 H 0 1 N N N N N N -13.396 7.541  -16.109 -1.686  3.011  -0.252 H41 A1A4W 107 
A1A4W H42 H45 H 0 1 N N N N N N -12.006 6.410  -16.234 -0.468  2.552  -1.466 H42 A1A4W 108 
A1A4W H44 H46 H 0 1 N N N N N N -13.600 4.746  -19.953 2.808   1.264  1.416  H44 A1A4W 109 
A1A4W H43 H47 H 0 1 N N N N N N -15.039 5.811  -19.806 1.324   0.723  2.236  H43 A1A4W 110 
A1A4W H46 H48 H 0 1 N N N N N N -14.722 9.886  -15.164 -4.247  3.801  -0.092 H46 A1A4W 111 
A1A4W H45 H49 H 0 1 N N N N N N -16.403 9.981  -14.538 -5.254  5.229  -0.430 H45 A1A4W 112 
A1A4W H47 H50 H 0 1 N N N N N N -18.147 8.134  -21.200 -0.832  -1.022 5.283  H47 A1A4W 113 
A1A4W H48 H51 H 0 1 N N N N N N -17.444 6.632  -20.511 -0.349  -0.868 3.577  H48 A1A4W 114 
A1A4W H49 H53 H 0 1 N N N N N N -4.630  10.288 -16.456 0.203   -2.539 -5.687 H49 A1A4W 115 
A1A4W H50 H54 H 0 1 N N N N N N -6.240  10.728 -15.993 -0.584  -3.782 -6.500 H50 A1A4W 116 
# 
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 
A1A4W O5  C19 SING N N 1   
A1A4W O5  C41 SING N N 2   
A1A4W C19 C9  DOUB Y N 3   
A1A4W C19 C5  SING Y N 4   
A1A4W C9  C14 SING Y N 5   
A1A4W C5  C1  DOUB Y N 6   
A1A4W C46 C38 SING N N 7   
A1A4W C46 N6  SING N N 8   
A1A4W C14 C42 SING N N 9   
A1A4W C14 C3  DOUB Y N 10  
A1A4W C1  C3  SING Y N 11  
A1A4W C42 O6  SING N N 12  
A1A4W O6  C20 SING N N 13  
A1A4W N12 C28 SING N N 14  
A1A4W C20 C8  DOUB Y N 15  
A1A4W C20 C18 SING Y N 16  
A1A4W C8  C13 SING Y N 17  
A1A4W C44 N10 SING N N 18  
A1A4W C44 C32 SING N N 19  
A1A4W C35 C31 SING N N 20  
A1A4W N6  N2  SING Y N 21  
A1A4W N6  C22 SING Y N 22  
A1A4W N2  C24 DOUB Y N 23  
A1A4W C13 C28 SING N N 24  
A1A4W C13 C7  DOUB Y N 25  
A1A4W C18 N10 SING N N 26  
A1A4W C18 C17 DOUB Y N 27  
A1A4W C28 O2  DOUB N N 28  
A1A4W N10 C26 SING N N 29  
A1A4W O3  C29 DOUB N N 30  
A1A4W C17 C7  SING Y N 31  
A1A4W C17 N8  SING N N 32  
A1A4W C26 N4  DOUB N N 33  
A1A4W C26 N8  SING N N 34  
A1A4W N4  C30 SING N N 35  
A1A4W N8  C40 SING N N 36  
A1A4W C22 C30 SING N N 37  
A1A4W C22 C11 DOUB Y N 38  
A1A4W C24 C34 SING N N 39  
A1A4W C24 C11 SING Y N 40  
A1A4W C30 O4  DOUB N N 41  
A1A4W C10 C21 DOUB Y N 42  
A1A4W C10 C23 SING Y N 43  
A1A4W C31 C32 DOUB N E 44  
A1A4W C31 C43 SING N N 45  
A1A4W C32 C36 SING N N 46  
A1A4W C29 C21 SING N N 47  
A1A4W C29 N3  SING N N 48  
A1A4W C39 N7  SING N N 49  
A1A4W O1  C27 DOUB N N 50  
A1A4W C33 C23 SING N N 51  
A1A4W C21 N5  SING Y N 52  
A1A4W N7  C25 SING N N 53  
A1A4W N7  C16 SING N N 54  
A1A4W C23 N1  DOUB Y N 55  
A1A4W C6  C16 SING Y N 56  
A1A4W C6  C12 DOUB Y N 57  
A1A4W C25 N3  DOUB N N 58  
A1A4W C25 N9  SING N N 59  
A1A4W C16 C15 DOUB Y N 60  
A1A4W C27 C12 SING N N 61  
A1A4W C27 N11 SING N N 62  
A1A4W C12 C2  SING Y N 63  
A1A4W N9  C15 SING N N 64  
A1A4W N9  C43 SING N N 65  
A1A4W C15 C4  SING Y N 66  
A1A4W C2  C4  DOUB Y N 67  
A1A4W N5  N1  SING Y N 68  
A1A4W N5  C45 SING N N 69  
A1A4W C37 C45 SING N N 70  
A1A4W C4  H4  SING N N 71  
A1A4W C5  H5  SING N N 72  
A1A4W C6  H6  SING N N 73  
A1A4W C7  H7  SING N N 74  
A1A4W C8  H8  SING N N 75  
A1A4W C10 H10 SING N N 76  
A1A4W N12 H51 SING N N 77  
A1A4W N12 H52 SING N N 78  
A1A4W C1  H1  SING N N 79  
A1A4W C2  H2  SING N N 80  
A1A4W C3  H3  SING N N 81  
A1A4W C9  H9  SING N N 82  
A1A4W C11 H11 SING N N 83  
A1A4W C33 H13 SING N N 84  
A1A4W C33 H12 SING N N 85  
A1A4W C33 H14 SING N N 86  
A1A4W C34 H15 SING N N 87  
A1A4W C34 H17 SING N N 88  
A1A4W C34 H16 SING N N 89  
A1A4W C35 H18 SING N N 90  
A1A4W C35 H19 SING N N 91  
A1A4W C35 H20 SING N N 92  
A1A4W C36 H22 SING N N 93  
A1A4W C36 H23 SING N N 94  
A1A4W C36 H21 SING N N 95  
A1A4W C37 H24 SING N N 96  
A1A4W C37 H26 SING N N 97  
A1A4W C37 H25 SING N N 98  
A1A4W C38 H27 SING N N 99  
A1A4W C38 H28 SING N N 100 
A1A4W C38 H29 SING N N 101 
A1A4W C39 H31 SING N N 102 
A1A4W C39 H30 SING N N 103 
A1A4W C39 H32 SING N N 104 
A1A4W C40 H35 SING N N 105 
A1A4W C40 H34 SING N N 106 
A1A4W C40 H33 SING N N 107 
A1A4W C41 H36 SING N N 108 
A1A4W C41 H37 SING N N 109 
A1A4W C41 H38 SING N N 110 
A1A4W C42 H40 SING N N 111 
A1A4W C42 H39 SING N N 112 
A1A4W C43 H41 SING N N 113 
A1A4W C43 H42 SING N N 114 
A1A4W C44 H44 SING N N 115 
A1A4W C44 H43 SING N N 116 
A1A4W C45 H46 SING N N 117 
A1A4W C45 H45 SING N N 118 
A1A4W C46 H47 SING N N 119 
A1A4W C46 H48 SING N N 120 
A1A4W N11 H49 SING N N 121 
A1A4W N11 H50 SING N N 122 
# 
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 
A1A4W SMILES           ACDLabs              14.52 "Cc1cc(C(=O)\N=C2/N(C)c3cc(cc(OCc4cccc(OC)c4)c3N2CC(\C)=C(/C)CN2c3ccc(cc3N(C)/C2=N\C(=O)c2cc(C)nn2CC)C(N)=O)C(N)=O)n(CC)n1"                                                                                                                                                                                
A1A4W InChI            InChI                1.06  "InChI=1S/C46H52N12O6/c1-10-57-37(17-28(5)51-57)43(61)49-45-53(7)35-20-31(41(47)59)15-16-34(35)55(45)23-26(3)27(4)24-56-40-36(54(8)46(56)50-44(62)38-18-29(6)52-58(38)11-2)21-32(42(48)60)22-39(40)64-25-30-13-12-14-33(19-30)63-9/h12-22H,10-11,23-25H2,1-9H3,(H2,47,59)(H2,48,60)/b27-26+,49-45+,50-46+" 
A1A4W InChIKey         InChI                1.06  DPZRWCJECJWXRN-NGWKBSCYSA-N                                                                                                                                                                                                                                                                                
A1A4W SMILES_CANONICAL CACTVS               3.385 "CCn1nc(C)cc1C(=O)N=C2N(C)c3cc(ccc3N2CC(/C)=C(\C)CN4C(=NC(=O)c5cc(C)nn5CC)N(C)c6cc(cc(OCc7cccc(OC)c7)c46)C(N)=O)C(N)=O"                                                                                                                                                                                    
A1A4W SMILES           CACTVS               3.385 "CCn1nc(C)cc1C(=O)N=C2N(C)c3cc(ccc3N2CC(C)=C(C)CN4C(=NC(=O)c5cc(C)nn5CC)N(C)c6cc(cc(OCc7cccc(OC)c7)c46)C(N)=O)C(N)=O"                                                                                                                                                                                      
A1A4W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCn1c(cc(n1)C)C(=O)/N=C/2\N(c3cc(ccc3N2C/C(=C(\C)/CN\4c5c(cc(cc5OCc6cccc(c6)OC)C(=O)N)N(/C4=N\C(=O)c7cc(nn7CC)C)C)/C)C(=O)N)C"                                                                                                                                                                            
A1A4W SMILES           "OpenEye OEToolkits" 2.0.7 "CCn1c(cc(n1)C)C(=O)N=C2N(c3cc(ccc3N2CC(=C(C)CN4c5c(cc(cc5OCc6cccc(c6)OC)C(=O)N)N(C4=NC(=O)c7cc(nn7CC)C)C)C)C(=O)N)C"                                                                                                                                                                                      
# 
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 
A1A4W "SYSTEMATIC NAME" ACDLabs              14.52 "(2E)-1-[(2E)-4-{(2E)-5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)imino]-3-methyl-2,3-dihydro-1H-1,3-benzimidazol-1-yl}-2,3-dimethylbut-2-en-1-yl]-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)imino]-7-[(3-methoxyphenyl)methoxy]-3-methyl-2,3-dihydro-1H-1,3-benzimidazole-5-carboxamide" 
A1A4W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{E})-1-[(~{E})-4-[(2~{E})-5-aminocarbonyl-2-(2-ethyl-5-methyl-pyrazol-3-yl)carbonylimino-3-methyl-benzimidazol-1-yl]-2,3-dimethyl-but-2-enyl]-2-(2-ethyl-5-methyl-pyrazol-3-yl)carbonylimino-7-[(3-methoxyphenyl)methoxy]-3-methyl-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 
A1A4W "Create component" 2024-09-05 RCSB 
A1A4W "Initial release"  2025-06-18 RCSB 
# 
