data_A1AJA
# 
_chem_comp.id                                    A1AJA 
_chem_comp.name                                  "1-({(2P)-1-{(1R)-1-(2-bromophenyl)-3-[5-(methanesulfonamido)-2-methylanilino]-3-oxopropyl}-2-[3-(4-chlorophenoxy)phenyl]-1H-1,3-benzimidazol-6-yl}methyl)-N-methyl-D-prolinamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C43 H42 Br Cl N6 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-02 
_chem_comp.pdbx_modified_date                    2024-10-04 
_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                        870.253 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AJA 
_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        9B96 
_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 
A1AJA C47  C1  C  0 1 N N N N N N 230.080 -15.361 -5.229 3.982   5.674  0.087  C47  A1AJA 1  
A1AJA C43  C2  C  0 1 N N N N N N 227.342 -15.968 -7.652 0.633   7.141  -0.259 C43  A1AJA 2  
A1AJA C40  C3  C  0 1 Y N N N N N 229.511 -6.256  3.325  -7.312  -0.826 -0.638 C40  A1AJA 3  
A1AJA C36  C4  C  0 1 Y N N N N N 231.302 -7.767  2.772  -8.504  -2.235 0.900  C36  A1AJA 4  
A1AJA C35  C5  C  0 1 Y N N N N N 229.978 -7.375  2.650  -7.308  -1.817 0.333  C35  A1AJA 5  
A1AJA C33  C6  C  0 1 Y N N N N N 228.826 -10.198 0.821  -4.397  -0.786 0.429  C33  A1AJA 6  
A1AJA C37  C7  C  0 1 Y N N N N N 232.162 -7.032  3.567  -9.695  -1.664 0.496  C37  A1AJA 7  
A1AJA C32  C8  C  0 1 Y N N N N N 229.087 -9.490  1.981  -4.997  -1.989 0.095  C32  A1AJA 8  
A1AJA C4   C9  C  0 1 Y N N N N N 234.779 -15.753 -0.803 6.532   -2.620 -1.190 C4   A1AJA 9  
A1AJA C7   C10 C  0 1 Y N N N N N 232.873 -14.167 -2.040 4.527   -0.748 -0.796 C7   A1AJA 10 
A1AJA C6   C11 C  0 1 Y N N N N N 234.065 -14.471 -2.706 4.308   -2.076 -0.458 C6   A1AJA 11 
A1AJA C9   C12 C  0 1 N N N N N N 231.570 -12.071 -2.250 2.237   -0.189 -0.475 C9   A1AJA 12 
A1AJA C13  C13 C  0 1 Y N N N N N 228.576 -9.757  -2.659 -0.179  -0.896 1.055  C13  A1AJA 13 
A1AJA C20  C14 C  0 1 Y N N N N N 228.022 -13.089 -2.382 -1.048  2.431  0.541  C20  A1AJA 14 
A1AJA C21  C15 C  0 1 Y N N N N N 227.824 -13.249 -3.748 0.074   3.217  0.766  C21  A1AJA 15 
A1AJA C18  C16 C  0 1 Y N N N N N 229.125 -8.473  -2.685 -0.166  -2.248 0.762  C18  A1AJA 16 
A1AJA C16  C17 C  0 1 Y N N N N N 227.219 -7.631  -3.905 -0.172  -2.755 3.103  C16  A1AJA 17 
A1AJA C1   C18 C  0 1 N N N N N N 231.362 -14.370 0.011  5.984   1.079  -1.708 C1   A1AJA 18 
A1AJA C2   C19 C  0 1 Y N N N N N 232.629 -14.658 -0.745 5.745   -0.363 -1.341 C2   A1AJA 19 
A1AJA C3   C20 C  0 1 Y N N N N N 233.615 -15.433 -0.149 6.745   -1.298 -1.531 C3   A1AJA 20 
A1AJA C5   C21 C  0 1 Y N N N N N 235.008 -15.286 -2.080 5.312   -3.013 -0.655 C5   A1AJA 21 
A1AJA N8   N1  N  0 1 N N N N N N 231.925 -13.301 -2.671 3.521   0.203  -0.588 N8   A1AJA 22 
A1AJA O10  O1  O  0 1 N N N N N N 232.067 -11.519 -1.278 1.939   -1.352 -0.653 O10  A1AJA 23 
A1AJA C11  C22 C  0 1 N N N N N N 230.481 -11.394 -3.077 1.170   0.817  -0.126 C11  A1AJA 24 
A1AJA C12  C23 C  0 1 N N S N N N 229.374 -10.940 -2.127 -0.189  0.117  -0.060 C12  A1AJA 25 
A1AJA C14  C24 C  0 1 Y N N N N N 227.301 -9.928  -3.200 -0.189  -0.475 2.372  C14  A1AJA 26 
A1AJA C15  C25 C  0 1 Y N N N N N 226.623 -8.878  -3.810 -0.186  -1.404 3.395  C15  A1AJA 27 
A1AJA C17  C26 C  0 1 Y N N N N N 228.470 -7.418  -3.335 -0.163  -3.177 1.787  C17  A1AJA 28 
A1AJA BR   BR1 BR 0 0 N N N N N N 230.770 -8.068  -1.706 -0.153  -2.825 -1.038 BR   A1AJA 29 
A1AJA N19  N2  N  0 1 Y N N N N N 228.589 -12.066 -1.615 -1.238  1.109  0.190  N19  A1AJA 30 
A1AJA C22  C27 C  0 1 Y N N N N N 227.151 -14.375 -4.210 -0.079  4.541  1.118  C22  A1AJA 31 
A1AJA C23  C28 C  0 1 Y N N N N N 226.710 -15.332 -3.280 -1.346  5.093  1.249  C23  A1AJA 32 
A1AJA C24  C29 C  0 1 Y N N N N N 226.909 -15.169 -1.912 -2.461  4.335  1.033  C24  A1AJA 33 
A1AJA C25  C30 C  0 1 Y N N N N N 227.563 -14.022 -1.459 -2.332  2.990  0.675  C25  A1AJA 34 
A1AJA N26  N3  N  0 1 Y N N N N N 227.811 -13.590 -0.163 -3.225  2.008  0.401  N26  A1AJA 35 
A1AJA C27  C31 C  0 1 Y N N N N N 228.411 -12.423 -0.299 -2.588  0.898  0.120  C27  A1AJA 36 
A1AJA C28  C32 C  0 1 Y N N N N N 228.802 -11.594 0.864  -3.232  -0.388 -0.226 C28  A1AJA 37 
A1AJA C29  C33 C  0 1 Y N N N N N 229.088 -12.249 2.062  -2.676  -1.207 -1.210 C29  A1AJA 38 
A1AJA C30  C34 C  0 1 Y N N N N N 229.382 -11.525 3.212  -3.278  -2.406 -1.530 C30  A1AJA 39 
A1AJA C31  C35 C  0 1 Y N N N N N 229.362 -10.139 3.187  -4.436  -2.797 -0.884 C31  A1AJA 40 
A1AJA O34  O2  O  0 1 N N N N N N 228.968 -8.133  2.081  -6.135  -2.378 0.728  O34  A1AJA 41 
A1AJA C38  C36 C  0 1 Y N N N N N 231.688 -5.918  4.216  -9.697  -0.673 -0.468 C38  A1AJA 42 
A1AJA C39  C37 C  0 1 Y N N N N N 230.379 -5.522  4.108  -8.506  -0.254 -1.035 C39  A1AJA 43 
A1AJA CL   CL1 CL 0 0 N N N N N N 232.783 -4.974  5.174  -11.196 0.043  -0.974 CL   A1AJA 44 
A1AJA C41  C38 C  0 1 N N N N N N 226.893 -14.555 -5.691 1.138   5.396  1.361  C41  A1AJA 45 
A1AJA N42  N4  N  0 1 N N N N N N 227.769 -15.570 -6.294 1.551   6.031  0.102  N42  A1AJA 46 
A1AJA C44  C39 C  0 1 N N N N N N 228.546 -16.680 -8.207 1.449   8.020  -1.231 C44  A1AJA 47 
A1AJA C45  C40 C  0 1 N N N N N N 229.737 -15.869 -7.675 2.925   7.720  -0.899 C45  A1AJA 48 
A1AJA C46  C41 C  0 1 N N R N N N 229.192 -15.115 -6.445 2.877   6.685  0.246  C46  A1AJA 49 
A1AJA O48  O3  O  0 1 N N N N N N 231.061 -14.636 -5.035 3.713   4.510  -0.126 O48  A1AJA 50 
A1AJA N49  N5  N  0 1 N N N N N N 229.776 -16.404 -4.467 5.269   6.062  0.177  N49  A1AJA 51 
A1AJA C50  C42 C  0 1 N N N N N N 230.526 -16.725 -3.271 6.344   5.080  0.016  C50  A1AJA 52 
A1AJA N51  N6  N  0 1 N N N N N N 236.191 -15.708 -2.729 5.095   -4.351 -0.317 N51  A1AJA 53 
A1AJA S52  S1  S  0 1 N N N N N N 237.258 -14.673 -3.350 6.256   -5.194 0.510  S52  A1AJA 54 
A1AJA O53  O4  O  0 1 N N N N N N 238.467 -15.393 -3.593 5.709   -6.498 0.651  O53  A1AJA 55 
A1AJA O54  O5  O  0 1 N N N N N N 236.596 -14.037 -4.448 7.446   -4.976 -0.237 O54  A1AJA 56 
A1AJA C55  C43 C  0 1 N N N N N N 237.565 -13.468 -2.115 6.356   -4.367 2.121  C55  A1AJA 57 
A1AJA H43B H1  H  0 0 N N N N N N 226.473 -16.641 -7.609 -0.257  6.753  -0.754 H43B A1AJA 58 
A1AJA H43A H2  H  0 0 N N N N N N 227.093 -15.086 -8.260 0.355   7.712  0.627  H43A A1AJA 59 
A1AJA HC40 H3  H  0 0 N N N N N N 228.476 -5.961  3.238  -6.383  -0.499 -1.080 HC40 A1AJA 60 
A1AJA HC36 H4  H  0 0 N N N N N N 231.660 -8.642  2.249  -8.503  -3.010 1.653  HC36 A1AJA 61 
A1AJA HC33 H5  H  0 0 N N N N N N 228.643 -9.677  -0.107 -4.832  -0.156 1.191  HC33 A1AJA 62 
A1AJA HC37 H6  H  0 0 N N N N N N 233.194 -7.330  3.676  -10.627 -1.992 0.934  HC37 A1AJA 63 
A1AJA HC4  H7  H  0 1 N N N N N N 235.518 -16.372 -0.316 7.314   -3.349 -1.344 HC4  A1AJA 64 
A1AJA HC6  H8  H  0 1 N N N N N N 234.253 -14.079 -3.695 3.361   -2.377 -0.034 HC6  A1AJA 65 
A1AJA HC21 H9  H  0 0 N N N N N N 228.189 -12.507 -4.443 1.062   2.793  0.665  HC21 A1AJA 66 
A1AJA HC16 H10 H  0 0 N N N N N N 226.714 -6.827  -4.420 -0.170  -3.481 3.903  HC16 A1AJA 67 
A1AJA HC1A H11 H  0 0 N N N N N N 230.620 -15.152 -0.205 6.406   1.606  -0.853 HC1A A1AJA 68 
A1AJA HC1C H12 H  0 0 N N N N N N 231.575 -14.354 1.090  6.678   1.130  -2.546 HC1C A1AJA 69 
A1AJA HC1B H13 H  0 0 N N N N N N 230.965 -13.392 -0.299 5.038   1.543  -1.990 HC1B A1AJA 70 
A1AJA HC3  H14 H  0 1 N N N N N N 233.462 -15.794 0.857  7.694   -0.995 -1.947 HC3  A1AJA 71 
A1AJA HN8  H15 H  0 1 N N N N N N 231.485 -13.640 -3.502 3.748   1.143  -0.526 HN8  A1AJA 72 
A1AJA H11A H16 H  0 0 N N N N N N 230.900 -10.524 -3.604 1.395   1.264  0.842  H11A A1AJA 73 
A1AJA H11B H17 H  0 0 N N N N N N 230.074 -12.105 -3.811 1.141   1.595  -0.888 H11B A1AJA 74 
A1AJA HC12 H18 H  0 0 N N N N N N 229.908 -10.541 -1.252 -0.384  -0.387 -1.007 HC12 A1AJA 75 
A1AJA HC14 H19 H  0 0 N N N N N N 226.830 -10.898 -3.144 -0.200  0.581  2.601  HC14 A1AJA 76 
A1AJA HC15 H20 H  0 0 N N N N N N 225.632 -9.035  -4.210 -0.194  -1.074 4.424  HC15 A1AJA 77 
A1AJA HC17 H21 H  0 0 N N N N N N 228.934 -6.445  -3.393 -0.153  -4.233 1.559  HC17 A1AJA 78 
A1AJA HC23 H22 H  0 0 N N N N N N 226.204 -16.217 -3.636 -1.450  6.132  1.526  HC23 A1AJA 79 
A1AJA HC24 H23 H  0 0 N N N N N N 226.564 -15.917 -1.213 -3.442  4.775  1.139  HC24 A1AJA 80 
A1AJA HC29 H24 H  0 0 N N N N N N 229.081 -13.328 2.097  -1.774  -0.902 -1.720 HC29 A1AJA 81 
A1AJA HC30 H25 H  0 0 N N N N N N 229.627 -12.044 4.127  -2.846  -3.039 -2.291 HC30 A1AJA 82 
A1AJA HC31 H26 H  0 0 N N N N N N 229.556 -9.571  4.085  -4.904  -3.737 -1.139 HC31 A1AJA 83 
A1AJA HC39 H27 H  0 0 N N N N N N 230.031 -4.644  4.631  -8.509  0.521  -1.787 HC39 A1AJA 84 
A1AJA H41B H28 H  0 0 N N N N N N 225.846 -14.863 -5.832 0.901   6.166  2.096  H41B A1AJA 85 
A1AJA H41A H29 H  0 0 N N N N N N 227.064 -13.594 -6.199 1.950   4.773  1.737  H41A A1AJA 86 
A1AJA H44A H31 H  0 0 N N N N N N 228.587 -17.718 -7.845 1.230   7.747  -2.263 H44A A1AJA 87 
A1AJA H44B H32 H  0 0 N N N N N N 228.530 -16.675 -9.307 1.230   9.075  -1.063 H44B A1AJA 88 
A1AJA H45A H33 H  0 0 N N N N N N 230.561 -16.538 -7.384 3.431   7.300  -1.768 H45A A1AJA 89 
A1AJA H45B H34 H  0 0 N N N N N N 230.092 -15.159 -8.437 3.431   8.627  -0.568 H45B A1AJA 90 
A1AJA HC46 H35 H  0 0 N N N N N N 229.198 -14.038 -6.669 2.952   7.184  1.212  HC46 A1AJA 91 
A1AJA HN49 H36 H  0 0 N N N N N N 229.005 -16.986 -4.727 5.484   6.993  0.347  HN49 A1AJA 92 
A1AJA H50C H37 H  0 0 N N N N N N 230.100 -17.624 -2.801 7.309   5.576  0.120  H50C A1AJA 93 
A1AJA H50B H38 H  0 0 N N N N N N 231.577 -16.913 -3.537 6.248   4.309  0.781  H50B A1AJA 94 
A1AJA H50A H39 H  0 0 N N N N N N 230.471 -15.882 -2.567 6.275   4.623  -0.971 H50A A1AJA 95 
A1AJA HN51 H40 H  0 0 N N N N N N 236.693 -16.256 -2.060 4.265   -4.786 -0.566 HN51 A1AJA 96 
A1AJA H55B H41 H  0 0 N N N N N N 238.292 -12.733 -2.492 5.386   -4.418 2.616  H55B A1AJA 97 
A1AJA H55A H42 H  0 0 N N N N N N 236.625 -12.956 -1.860 7.105   -4.862 2.738  H55A A1AJA 98 
A1AJA H55C H43 H  0 0 N N N N N N 237.971 -13.958 -1.218 6.635   -3.323 1.977  H55C A1AJA 99 
# 
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 
A1AJA C1  C2   SING N N 1   
A1AJA C2  C7   DOUB Y N 2   
A1AJA C2  C3   SING Y N 3   
A1AJA C3  C4   DOUB Y N 4   
A1AJA C4  C5   SING Y N 5   
A1AJA C5  C6   DOUB Y N 6   
A1AJA C5  N51  SING N N 7   
A1AJA C6  C7   SING Y N 8   
A1AJA C7  N8   SING N N 9   
A1AJA N8  C9   SING N N 10  
A1AJA C9  O10  DOUB N N 11  
A1AJA C9  C11  SING N N 12  
A1AJA C11 C12  SING N N 13  
A1AJA C12 C13  SING N N 14  
A1AJA C12 N19  SING N N 15  
A1AJA C13 C18  DOUB Y N 16  
A1AJA C13 C14  SING Y N 17  
A1AJA C14 C15  DOUB Y N 18  
A1AJA C15 C16  SING Y N 19  
A1AJA C16 C17  DOUB Y N 20  
A1AJA C17 C18  SING Y N 21  
A1AJA C18 BR   SING N N 22  
A1AJA N19 C27  SING Y N 23  
A1AJA N19 C20  SING Y N 24  
A1AJA C20 C25  DOUB Y N 25  
A1AJA C20 C21  SING Y N 26  
A1AJA C21 C22  DOUB Y N 27  
A1AJA C22 C23  SING Y N 28  
A1AJA C22 C41  SING N N 29  
A1AJA C23 C24  DOUB Y N 30  
A1AJA C24 C25  SING Y N 31  
A1AJA C25 N26  SING Y N 32  
A1AJA N26 C27  DOUB Y N 33  
A1AJA C27 C28  SING N N 34  
A1AJA C28 C33  DOUB Y N 35  
A1AJA C28 C29  SING Y N 36  
A1AJA C29 C30  DOUB Y N 37  
A1AJA C30 C31  SING Y N 38  
A1AJA C31 C32  DOUB Y N 39  
A1AJA C32 C33  SING Y N 40  
A1AJA C32 O34  SING N N 41  
A1AJA O34 C35  SING N N 42  
A1AJA C35 C40  DOUB Y N 43  
A1AJA C35 C36  SING Y N 44  
A1AJA C36 C37  DOUB Y N 45  
A1AJA C37 C38  SING Y N 46  
A1AJA C38 C39  DOUB Y N 47  
A1AJA C38 CL   SING N N 48  
A1AJA C39 C40  SING Y N 49  
A1AJA C41 N42  SING N N 50  
A1AJA N42 C46  SING N N 51  
A1AJA N42 C43  SING N N 52  
A1AJA C43 C44  SING N N 53  
A1AJA C44 C45  SING N N 54  
A1AJA C45 C46  SING N N 55  
A1AJA C46 C47  SING N N 56  
A1AJA C47 O48  DOUB N N 57  
A1AJA C47 N49  SING N N 58  
A1AJA N49 C50  SING N N 59  
A1AJA N51 S52  SING N N 60  
A1AJA S52 O53  DOUB N N 61  
A1AJA S52 O54  DOUB N N 62  
A1AJA S52 C55  SING N N 63  
A1AJA C43 H43B SING N N 64  
A1AJA C43 H43A SING N N 65  
A1AJA C40 HC40 SING N N 66  
A1AJA C36 HC36 SING N N 67  
A1AJA C33 HC33 SING N N 68  
A1AJA C37 HC37 SING N N 69  
A1AJA C4  HC4  SING N N 70  
A1AJA C6  HC6  SING N N 71  
A1AJA C21 HC21 SING N N 72  
A1AJA C16 HC16 SING N N 73  
A1AJA C1  HC1A SING N N 74  
A1AJA C1  HC1C SING N N 75  
A1AJA C1  HC1B SING N N 76  
A1AJA C3  HC3  SING N N 77  
A1AJA N8  HN8  SING N N 78  
A1AJA C11 H11A SING N N 79  
A1AJA C11 H11B SING N N 80  
A1AJA C12 HC12 SING N N 81  
A1AJA C14 HC14 SING N N 82  
A1AJA C15 HC15 SING N N 83  
A1AJA C17 HC17 SING N N 84  
A1AJA C23 HC23 SING N N 85  
A1AJA C24 HC24 SING N N 86  
A1AJA C29 HC29 SING N N 87  
A1AJA C30 HC30 SING N N 88  
A1AJA C31 HC31 SING N N 89  
A1AJA C39 HC39 SING N N 90  
A1AJA C41 H41B SING N N 91  
A1AJA C41 H41A SING N N 92  
A1AJA C44 H44A SING N N 93  
A1AJA C44 H44B SING N N 94  
A1AJA C45 H45A SING N N 95  
A1AJA C45 H45B SING N N 96  
A1AJA C46 HC46 SING N N 97  
A1AJA N49 HN49 SING N N 98  
A1AJA C50 H50C SING N N 99  
A1AJA C50 H50B SING N N 100 
A1AJA C50 H50A SING N N 101 
A1AJA N51 HN51 SING N N 102 
A1AJA C55 H55B SING N N 103 
A1AJA C55 H55A SING N N 104 
A1AJA C55 H55C SING N N 105 
# 
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 
A1AJA SMILES           ACDLabs              12.01 "CS(=O)(=O)Nc1cc(NC(=O)CC(c2ccccc2Br)n2c3cc(CN4CCCC4C(=O)NC)ccc3nc2c2cccc(Oc3ccc(Cl)cc3)c2)c(C)cc1"                                                                                                                                                                                         
A1AJA InChI            InChI                1.06  "InChI=1S/C43H42BrClN6O5S/c1-27-13-17-31(49-57(3,54)55)24-37(27)47-41(52)25-39(34-10-4-5-11-35(34)44)51-40-22-28(26-50-21-7-12-38(50)43(53)46-2)14-20-36(40)48-42(51)29-8-6-9-33(23-29)56-32-18-15-30(45)16-19-32/h4-6,8-11,13-20,22-24,38-39,49H,7,12,21,25-26H2,1-3H3,(H,46,53)(H,47,52)" 
A1AJA InChIKey         InChI                1.06  SZZJHKUNVBZYMT-UHFFFAOYSA-N                                                                                                                                                                                                                                                                 
A1AJA SMILES_CANONICAL CACTVS               3.385 "CNC(=O)[C@H]1CCCN1Cc2ccc3nc(n([C@@H](CC(=O)Nc4cc(N[S](C)(=O)=O)ccc4C)c5ccccc5Br)c3c2)c6cccc(Oc7ccc(Cl)cc7)c6"                                                                                                                                                                              
A1AJA SMILES           CACTVS               3.385 "CNC(=O)[CH]1CCCN1Cc2ccc3nc(n([CH](CC(=O)Nc4cc(N[S](C)(=O)=O)ccc4C)c5ccccc5Br)c3c2)c6cccc(Oc7ccc(Cl)cc7)c6"                                                                                                                                                                                 
A1AJA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1NC(=O)C[C@@H](c2ccccc2Br)n3c4cc(ccc4nc3c5cccc(c5)Oc6ccc(cc6)Cl)CN7CCC[C@@H]7C(=O)NC)NS(=O)(=O)C"                                                                                                                                                                                 
A1AJA SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1NC(=O)CC(c2ccccc2Br)n3c4cc(ccc4nc3c5cccc(c5)Oc6ccc(cc6)Cl)CN7CCCC7C(=O)NC)NS(=O)(=O)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 
A1AJA "SYSTEMATIC NAME" ACDLabs              12.01 "1-({(2P)-1-{(1R)-1-(2-bromophenyl)-3-[5-(methanesulfonamido)-2-methylanilino]-3-oxopropyl}-2-[3-(4-chlorophenoxy)phenyl]-1H-1,3-benzimidazol-6-yl}methyl)-N-methyl-D-prolinamide"                                   
A1AJA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-1-[[3-[(1~{S})-1-(2-bromophenyl)-3-[[2-methyl-5-(methylsulfonylamino)phenyl]amino]-3-oxidanylidene-propyl]-2-[3-(4-chloranylphenoxy)phenyl]benzimidazol-5-yl]methyl]-~{N}-methyl-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 
A1AJA "Create component" 2024-04-02 RCSB 
A1AJA "Initial release"  2024-10-09 RCSB 
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