data_A1CA5
# 
_chem_comp.id                                    A1CA5 
_chem_comp.name                                  "(3R,4S)-N-[(2R)-3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]-4-{3-[6-(ethanesulfonamido)-2-oxo-2,3-dihydro-1H-1,3-benzimidazol-1-yl]propanamido}-1-[(2-fluoro-4-methylphenyl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C37 H50 F N7 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-01 
_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                        755.899 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CA5 
_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        9OG8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1CA5 C4  C1  C 0 1 N N R N N N 31.595 -2.099  1.750  -4.240 3.267  1.180  C4  A1CA5 1   
A1CA5 C6  C2  C 0 1 N N N N N N 30.555 -4.282  1.885  -2.926 1.653  -0.088 C6  A1CA5 2   
A1CA5 C7  C3  C 0 1 N N R N N N 30.030 -5.464  1.097  -2.699 0.265  -0.629 C7  A1CA5 3   
A1CA5 C8  C4  C 0 1 N N N N N N 29.138 -6.347  1.974  -2.605 -0.727 0.534  C8  A1CA5 4   
A1CA5 C10 C5  C 0 1 N N N N N N 27.485 -8.014  1.149  -3.009 -3.129 0.289  C10 A1CA5 5   
A1CA5 C13 C6  C 0 1 Y N N N N N 24.441 -7.438  0.283  -4.818 -5.694 -0.492 C13 A1CA5 6   
A1CA5 C15 C7  C 0 1 Y N N N N N 23.164 -7.812  -0.052 -5.732 -6.639 -0.059 C15 A1CA5 7   
A1CA5 C17 C8  C 0 1 N N N N N N 20.971 -8.895  0.545  -6.459 -8.423 1.538  C17 A1CA5 8   
A1CA5 C21 C9  C 0 1 N N N N N N 29.878 -8.349  0.743  -1.068 -2.175 -0.857 C21 A1CA5 9   
A1CA5 C22 C10 C 0 1 N N N N N N 30.719 -7.512  -0.202 -1.180 -1.166 -2.004 C22 A1CA5 10  
A1CA5 C26 C11 C 0 1 N N N N N N 34.415 -6.984  2.411  2.005  1.454  -0.158 C26 A1CA5 11  
A1CA5 C1  C12 C 0 1 N N N N N N 35.338 -2.566  2.231  -2.122 5.016  3.847  C1  A1CA5 12  
A1CA5 C11 C13 C 0 1 N N N N N N 26.402 -7.209  1.841  -2.638 -4.480 -0.267 C11 A1CA5 13  
A1CA5 C12 C14 C 0 1 Y N N N N N 25.017 -7.709  1.503  -3.635 -5.508 0.203  C12 A1CA5 14  
A1CA5 C16 C15 C 0 1 Y N N N N N 22.391 -8.505  0.867  -5.464 -7.395 1.066  C16 A1CA5 15  
A1CA5 C18 C16 C 0 1 Y N N N N N 22.949 -8.795  2.102  -4.283 -7.208 1.760  C18 A1CA5 16  
A1CA5 C19 C17 C 0 1 Y N N N N N 24.238 -8.406  2.418  -3.368 -6.265 1.328  C19 A1CA5 17  
A1CA5 C23 C18 C 0 1 N N S N N N 31.210 -6.255  0.503  -1.394 0.235  -1.428 C23 A1CA5 18  
A1CA5 C25 C19 C 0 1 N N N N N N 33.513 -6.640  1.250  0.853  1.102  -1.064 C25 A1CA5 19  
A1CA5 C27 C20 C 0 1 N N N N N N 35.010 -8.380  2.277  3.152  2.028  -0.991 C27 A1CA5 20  
A1CA5 C29 C21 C 0 1 N N N N N N 33.045 -9.901  2.622  4.465  3.558  0.493  C29 A1CA5 21  
A1CA5 C3  C22 C 0 1 N N N N N N 33.067 -2.327  1.408  -3.090 3.651  2.075  C3  A1CA5 22  
A1CA5 C31 C23 C 0 1 Y N N N N N 32.692 -10.576 0.507  6.158  2.248  1.091  C31 A1CA5 23  
A1CA5 C32 C24 C 0 1 Y N N N N N 33.828 -9.771  0.508  5.317  1.521  0.246  C32 A1CA5 24  
A1CA5 C33 C25 C 0 1 Y N N N N N 34.541 -9.522  -0.647 5.624  0.207  -0.072 C33 A1CA5 25  
A1CA5 C34 C26 C 0 1 Y N N N N N 34.093 -10.105 -1.826 6.766  -0.380 0.452  C34 A1CA5 26  
A1CA5 C38 C27 C 0 1 N N N N N N 34.284 -7.514  -3.693 8.941  -1.141 -1.801 C38 A1CA5 27  
A1CA5 C39 C28 C 0 1 N N N N N N 32.850 -7.185  -3.969 10.307 -1.523 -2.377 C39 A1CA5 28  
A1CA5 C41 C29 C 0 1 Y N N N N N 32.946 -10.906 -1.837 7.601  0.346  1.293  C41 A1CA5 29  
A1CA5 C42 C30 C 0 1 Y N N N N N 32.238 -11.151 -0.670 7.298  1.655  1.612  C42 A1CA5 30  
A1CA5 C46 C31 C 0 1 N N N N N N 31.154 -0.727  1.232  -4.334 4.258  0.018  C46 A1CA5 31  
A1CA5 C47 C32 C 0 1 N N N N N N 29.709 -0.352  1.552  -5.547 3.913  -0.849 C47 A1CA5 32  
A1CA5 C48 C33 C 0 1 N N N N N N 29.406 1.068   1.080  -5.561 4.812  -2.087 C48 A1CA5 33  
A1CA5 C49 C34 C 0 1 N N N N N N 27.997 1.520   1.449  -6.774 4.467  -2.954 C49 A1CA5 34  
A1CA5 C50 C35 C 0 1 N N N N N N 27.757 1.400   2.938  -8.055 4.689  -2.148 C50 A1CA5 35  
A1CA5 C51 C36 C 0 1 N N N N N N 28.016 -0.014  3.407  -8.042 3.791  -0.910 C51 A1CA5 36  
A1CA5 C52 C37 C 0 1 N N N N N N 29.428 -0.462  3.045  -6.829 4.135  -0.043 C52 A1CA5 37  
A1CA5 F14 F1  F 0 1 N N N N N N 25.188 -6.803  -0.634 -5.076 -4.959 -1.596 F14 A1CA5 38  
A1CA5 N2  N1  N 0 1 N N N N N N 33.917 -2.346  2.423  -3.239 4.642  2.977  N2  A1CA5 39  
A1CA5 N24 N2  N 0 1 N N N N N N 32.207 -6.574  1.517  -0.275 0.576  -0.547 N24 A1CA5 40  
A1CA5 N28 N3  N 0 1 N N N N N N 34.025 -9.360  1.818  4.272  2.370  -0.110 N28 A1CA5 41  
A1CA5 N30 N4  N 0 1 N N N N N N 32.238 -10.638 1.810  5.596  3.518  1.223  N30 A1CA5 42  
A1CA5 N35 N5  N 0 1 N N N N N N 34.936 -10.045 -2.972 7.078  -1.706 0.133  N35 A1CA5 43  
A1CA5 N5  N6  N 0 1 N N N N N N 30.834 -3.189  1.169  -4.019 1.918  0.655  N5  A1CA5 44  
A1CA5 N9  N7  N 0 1 N N N N N N 28.753 -7.574  1.274  -2.255 -2.050 -0.000 N9  A1CA5 45  
A1CA5 O20 O1  O 0 1 N N N N N N 27.212 -9.033  0.547  -3.987 -3.013 0.998  O20 A1CA5 46  
A1CA5 O37 O2  O 0 1 N N N N N N 36.006 -9.034  -4.929 8.549  -3.497 -0.611 O37 A1CA5 47  
A1CA5 O40 O3  O 0 1 N N N N N N 33.639 -9.697  -4.971 9.425  -1.643 0.774  O40 A1CA5 48  
A1CA5 O43 O4  O 0 1 N N N N N N 32.956 -9.760  3.830  3.731  4.523  0.391  O43 A1CA5 49  
A1CA5 O44 O5  O 0 1 N N N N N N 33.964 -6.434  0.134  0.942  1.293  -2.258 O44 A1CA5 50  
A1CA5 O45 O6  O 0 1 N N N N N N 30.682 -4.331  3.100  -2.124 2.533  -0.321 O45 A1CA5 51  
A1CA5 O53 O7  O 0 1 N N N N N N 33.414 -2.471  0.246  -2.030 3.069  1.985  O53 A1CA5 52  
A1CA5 S36 S1  S 0 1 N N N N N N 34.740 -9.111  -4.279 8.624  -2.112 -0.302 S36 A1CA5 53  
A1CA5 H1  H1  H 0 1 N N N N N N 31.483 -2.112  2.844  -5.168 3.288  1.751  H1  A1CA5 54  
A1CA5 H2  H2  H 0 1 N N N N N N 29.422 -5.082  0.264  -3.530 -0.013 -1.277 H2  A1CA5 55  
A1CA5 H3  H3  H 0 1 N N N N N N 29.687 -6.614  2.889  -1.834 -0.400 1.232  H3  A1CA5 56  
A1CA5 H4  H4  H 0 1 N N N N N N 28.230 -5.786  2.241  -3.564 -0.780 1.048  H4  A1CA5 57  
A1CA5 H5  H5  H 0 1 N N N N N N 22.764 -7.568  -1.025 -6.655 -6.785 -0.600 H5  A1CA5 58  
A1CA5 H6  H6  H 0 1 N N N N N N 20.960 -9.895  0.087  -6.243 -9.381 1.066  H6  A1CA5 59  
A1CA5 H7  H7  H 0 1 N N N N N N 20.376 -8.909  1.470  -6.389 -8.527 2.621  H7  A1CA5 60  
A1CA5 H8  H8  H 0 1 N N N N N N 20.541 -8.165  -0.157 -7.466 -8.104 1.269  H8  A1CA5 61  
A1CA5 H9  H9  H 0 1 N N N N N N 29.488 -9.222  0.199  -1.015 -3.185 -1.263 H9  A1CA5 62  
A1CA5 H10 H10 H 0 1 N N N N N N 30.507 -8.688  1.579  -0.172 -1.968 -0.272 H10 A1CA5 63  
A1CA5 H11 H11 H 0 1 N N N N N N 30.111 -7.226  -1.073 -0.262 -1.181 -2.593 H11 A1CA5 64  
A1CA5 H12 H12 H 0 1 N N N N N N 31.585 -8.102  -0.537 -2.025 -1.431 -2.641 H12 A1CA5 65  
A1CA5 H13 H13 H 0 1 N N N N N N 35.234 -6.251  2.453  1.680  2.195  0.573  H13 A1CA5 66  
A1CA5 H14 H14 H 0 1 N N N N N N 33.831 -6.935  3.342  2.346  0.558  0.361  H14 A1CA5 67  
A1CA5 H15 H15 H 0 1 N N N N N N 35.848 -2.541  3.205  -1.826 4.156  4.448  H15 A1CA5 68  
A1CA5 H16 H16 H 0 1 N N N N N N 35.497 -3.547  1.759  -1.279 5.340  3.237  H16 A1CA5 69  
A1CA5 H17 H17 H 0 1 N N N N N N 35.747 -1.777  1.583  -2.429 5.830  4.504  H17 A1CA5 70  
A1CA5 H18 H18 H 0 1 N N N N N N 26.549 -7.279  2.929  -2.645 -4.438 -1.356 H18 A1CA5 71  
A1CA5 H19 H19 H 0 1 N N N N N N 26.486 -6.158  1.527  -1.642 -4.754 0.080  H19 A1CA5 72  
A1CA5 H20 H20 H 0 1 N N N N N N 22.365 -9.336  2.832  -4.074 -7.799 2.639  H20 A1CA5 73  
A1CA5 H21 H21 H 0 1 N N N N N N 24.644 -8.647  3.389  -2.446 -6.120 1.870  H21 A1CA5 74  
A1CA5 H22 H22 H 0 1 N N N N N N 31.683 -5.614  -0.256 -1.450 0.958  -2.241 H22 A1CA5 75  
A1CA5 H23 H23 H 0 1 N N N N N N 35.394 -8.697  3.258  3.478  1.288  -1.721 H23 A1CA5 76  
A1CA5 H24 H24 H 0 1 N N N N N N 35.838 -8.344  1.553  2.812  2.924  -1.509 H24 A1CA5 77  
A1CA5 H25 H25 H 0 1 N N N N N N 35.419 -8.894  -0.635 4.975  -0.357 -0.726 H25 A1CA5 78  
A1CA5 H26 H26 H 0 1 N N N N N N 34.451 -7.477  -2.606 8.935  -0.079 -1.555 H26 A1CA5 79  
A1CA5 H27 H27 H 0 1 N N N N N N 34.919 -6.763  -4.187 8.166  -1.347 -2.539 H27 A1CA5 80  
A1CA5 H28 H28 H 0 1 N N N N N N 32.623 -6.180  -3.583 11.082 -1.317 -1.639 H28 A1CA5 81  
A1CA5 H29 H29 H 0 1 N N N N N N 32.671 -7.210  -5.054 10.313 -2.585 -2.623 H29 A1CA5 82  
A1CA5 H30 H30 H 0 1 N N N N N N 32.203 -7.923  -3.473 10.497 -0.940 -3.277 H30 A1CA5 83  
A1CA5 H31 H31 H 0 1 N N N N N N 32.607 -11.339 -2.767 8.490  -0.115 1.699  H31 A1CA5 84  
A1CA5 H32 H32 H 0 1 N N N N N N 31.356 -11.774 -0.678 7.949  2.217  2.266  H32 A1CA5 85  
A1CA5 H33 H33 H 0 1 N N N N N N 31.275 -0.720  0.139  -4.443 5.269  0.410  H33 A1CA5 86  
A1CA5 H34 H34 H 0 1 N N N N N N 31.811 0.034   1.678  -3.428 4.198  -0.585 H34 A1CA5 87  
A1CA5 H35 H35 H 0 1 N N N N N N 29.043 -1.046  1.019  -5.488 2.869  -1.158 H35 A1CA5 88  
A1CA5 H36 H36 H 0 1 N N N N N N 29.513 1.106   -0.014 -5.620 5.855  -1.778 H36 A1CA5 89  
A1CA5 H37 H37 H 0 1 N N N N N N 30.129 1.755   1.543  -4.648 4.653  -2.661 H37 A1CA5 90  
A1CA5 H38 H38 H 0 1 N N N N N N 27.866 2.570   1.148  -6.783 5.107  -3.836 H38 A1CA5 91  
A1CA5 H39 H39 H 0 1 N N N N N N 27.268 0.892   0.916  -6.715 3.423  -3.263 H39 A1CA5 92  
A1CA5 H40 H40 H 0 1 N N N N N N 28.432 2.087   3.469  -8.114 5.733  -1.839 H40 A1CA5 93  
A1CA5 H41 H41 H 0 1 N N N N N N 26.713 1.669   3.159  -8.920 4.443  -2.766 H41 A1CA5 94  
A1CA5 H42 H42 H 0 1 N N N N N N 27.894 -0.058  4.499  -8.955 3.949  -0.336 H42 A1CA5 95  
A1CA5 H43 H43 H 0 1 N N N N N N 27.291 -0.690  2.929  -7.983 2.747  -1.219 H43 A1CA5 96  
A1CA5 H44 H44 H 0 1 N N N N N N 29.555 -1.511  3.352  -6.819 3.495  0.839  H44 A1CA5 97  
A1CA5 H45 H45 H 0 1 N N N N N N 30.148 0.168   3.587  -6.888 5.179  0.266  H45 A1CA5 98  
A1CA5 H46 H46 H 0 1 N N N N N N 33.569 -2.204  3.350  -4.087 5.108  3.049  H46 A1CA5 99  
A1CA5 H47 H47 H 0 1 N N N N N N 31.900 -6.751  2.452  -0.345 0.424  0.409  H47 A1CA5 100 
A1CA5 H48 H48 H 0 1 N N N N N N 31.434 -11.150 2.113  5.957  4.247  1.751  H48 A1CA5 101 
A1CA5 H49 H49 H 0 1 N N N N N N 34.957 -10.980 -3.325 6.389  -2.388 0.167  H49 A1CA5 102 
A1CA5 H50 H50 H 0 1 N N N N N N 30.515 -3.122  0.224  -4.660 1.214  0.841  H50 A1CA5 103 
# 
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 
A1CA5 O40 S36 DOUB N N 1   
A1CA5 O37 S36 DOUB N N 2   
A1CA5 S36 C38 SING N N 3   
A1CA5 S36 N35 SING N N 4   
A1CA5 C39 C38 SING N N 5   
A1CA5 N35 C34 SING N N 6   
A1CA5 C41 C34 DOUB Y N 7   
A1CA5 C41 C42 SING Y N 8   
A1CA5 C34 C33 SING Y N 9   
A1CA5 C42 C31 DOUB Y N 10  
A1CA5 C33 C32 DOUB Y N 11  
A1CA5 F14 C13 SING N N 12  
A1CA5 C22 C23 SING N N 13  
A1CA5 C22 C21 SING N N 14  
A1CA5 C15 C13 DOUB Y N 15  
A1CA5 C15 C16 SING Y N 16  
A1CA5 O44 C25 DOUB N N 17  
A1CA5 O53 C3  DOUB N N 18  
A1CA5 C13 C12 SING Y N 19  
A1CA5 C23 C7  SING N N 20  
A1CA5 C23 N24 SING N N 21  
A1CA5 C31 C32 SING Y N 22  
A1CA5 C31 N30 SING N N 23  
A1CA5 C32 N28 SING N N 24  
A1CA5 C17 C16 SING N N 25  
A1CA5 O20 C10 DOUB N N 26  
A1CA5 C21 N9  SING N N 27  
A1CA5 C16 C18 DOUB Y N 28  
A1CA5 C48 C49 SING N N 29  
A1CA5 C48 C47 SING N N 30  
A1CA5 C7  C6  SING N N 31  
A1CA5 C7  C8  SING N N 32  
A1CA5 C10 N9  SING N N 33  
A1CA5 C10 C11 SING N N 34  
A1CA5 N5  C4  SING N N 35  
A1CA5 N5  C6  SING N N 36  
A1CA5 C46 C47 SING N N 37  
A1CA5 C46 C4  SING N N 38  
A1CA5 C25 N24 SING N N 39  
A1CA5 C25 C26 SING N N 40  
A1CA5 N9  C8  SING N N 41  
A1CA5 C3  C4  SING N N 42  
A1CA5 C3  N2  SING N N 43  
A1CA5 C49 C50 SING N N 44  
A1CA5 C12 C11 SING N N 45  
A1CA5 C12 C19 DOUB Y N 46  
A1CA5 C47 C52 SING N N 47  
A1CA5 N30 C29 SING N N 48  
A1CA5 N28 C27 SING N N 49  
A1CA5 N28 C29 SING N N 50  
A1CA5 C6  O45 DOUB N N 51  
A1CA5 C18 C19 SING Y N 52  
A1CA5 C1  N2  SING N N 53  
A1CA5 C27 C26 SING N N 54  
A1CA5 C29 O43 DOUB N N 55  
A1CA5 C50 C51 SING N N 56  
A1CA5 C52 C51 SING N N 57  
A1CA5 C4  H1  SING N N 58  
A1CA5 C7  H2  SING N N 59  
A1CA5 C8  H3  SING N N 60  
A1CA5 C8  H4  SING N N 61  
A1CA5 C15 H5  SING N N 62  
A1CA5 C17 H6  SING N N 63  
A1CA5 C17 H7  SING N N 64  
A1CA5 C17 H8  SING N N 65  
A1CA5 C21 H9  SING N N 66  
A1CA5 C21 H10 SING N N 67  
A1CA5 C22 H11 SING N N 68  
A1CA5 C22 H12 SING N N 69  
A1CA5 C26 H13 SING N N 70  
A1CA5 C26 H14 SING N N 71  
A1CA5 C1  H15 SING N N 72  
A1CA5 C1  H16 SING N N 73  
A1CA5 C1  H17 SING N N 74  
A1CA5 C11 H18 SING N N 75  
A1CA5 C11 H19 SING N N 76  
A1CA5 C18 H20 SING N N 77  
A1CA5 C19 H21 SING N N 78  
A1CA5 C23 H22 SING N N 79  
A1CA5 C27 H23 SING N N 80  
A1CA5 C27 H24 SING N N 81  
A1CA5 C33 H25 SING N N 82  
A1CA5 C38 H26 SING N N 83  
A1CA5 C38 H27 SING N N 84  
A1CA5 C39 H28 SING N N 85  
A1CA5 C39 H29 SING N N 86  
A1CA5 C39 H30 SING N N 87  
A1CA5 C41 H31 SING N N 88  
A1CA5 C42 H32 SING N N 89  
A1CA5 C46 H33 SING N N 90  
A1CA5 C46 H34 SING N N 91  
A1CA5 C47 H35 SING N N 92  
A1CA5 C48 H36 SING N N 93  
A1CA5 C48 H37 SING N N 94  
A1CA5 C49 H38 SING N N 95  
A1CA5 C49 H39 SING N N 96  
A1CA5 C50 H40 SING N N 97  
A1CA5 C50 H41 SING N N 98  
A1CA5 C51 H42 SING N N 99  
A1CA5 C51 H43 SING N N 100 
A1CA5 C52 H44 SING N N 101 
A1CA5 C52 H45 SING N N 102 
A1CA5 N2  H46 SING N N 103 
A1CA5 N24 H47 SING N N 104 
A1CA5 N30 H48 SING N N 105 
A1CA5 N35 H49 SING N N 106 
A1CA5 N5  H50 SING N N 107 
# 
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 
A1CA5 SMILES           ACDLabs              14.52   "CNC(=O)C(CC1CCCCC1)NC(=O)C1CN(CCC1NC(=O)CCN1c2cc(ccc2NC1=O)NS(=O)(=O)CC)C(=O)Cc1ccc(C)cc1F"                                                                                                                                                                                                                  
A1CA5 InChI            InChI                1.06    "InChI=1S/C37H50FN7O7S/c1-4-53(51,52)43-26-12-13-30-32(21-26)45(37(50)42-30)17-15-33(46)40-29-14-16-44(34(47)20-25-11-10-23(2)18-28(25)38)22-27(29)35(48)41-31(36(49)39-3)19-24-8-6-5-7-9-24/h10-13,18,21,24,27,29,31,43H,4-9,14-17,19-20,22H2,1-3H3,(H,39,49)(H,40,46)(H,41,48)(H,42,50)/t27-,29+,31-/m1/s1" 
A1CA5 InChIKey         InChI                1.06    NHKXBVAOERUWNL-SXQNJKPJSA-N                                                                                                                                                                                                                                                                                   
A1CA5 SMILES_CANONICAL CACTVS               3.385   "CC[S](=O)(=O)Nc1ccc2NC(=O)N(CCC(=O)N[C@H]3CCN(C[C@H]3C(=O)N[C@H](CC4CCCCC4)C(=O)NC)C(=O)Cc5ccc(C)cc5F)c2c1"                                                                                                                                                                                                  
A1CA5 SMILES           CACTVS               3.385   "CC[S](=O)(=O)Nc1ccc2NC(=O)N(CCC(=O)N[CH]3CCN(C[CH]3C(=O)N[CH](CC4CCCCC4)C(=O)NC)C(=O)Cc5ccc(C)cc5F)c2c1"                                                                                                                                                                                                     
A1CA5 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCS(=O)(=O)Nc1ccc2c(c1)N(C(=O)N2)CCC(=O)N[C@H]3CCN(C[C@H]3C(=O)N[C@H](CC4CCCCC4)C(=O)NC)C(=O)Cc5ccc(cc5F)C"                                                                                                                                                                                                  
A1CA5 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCS(=O)(=O)Nc1ccc2c(c1)N(C(=O)N2)CCC(=O)NC3CCN(CC3C(=O)NC(CC4CCCCC4)C(=O)NC)C(=O)Cc5ccc(cc5F)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 
A1CA5 "SYSTEMATIC NAME" ACDLabs              14.52   "(3R,4S)-N-[(2R)-3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]-4-{3-[6-(ethanesulfonamido)-2-oxo-2,3-dihydro-1H-1,3-benzimidazol-1-yl]propanamido}-1-[(2-fluoro-4-methylphenyl)acetyl]piperidine-3-carboxamide"                                 
A1CA5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R},4~{S})-~{N}-[(2~{R})-3-cyclohexyl-1-(methylamino)-1-oxidanylidene-propan-2-yl]-4-[3-[6-(ethylsulfonylamino)-2-oxidanylidene-3~{H}-benzimidazol-1-yl]propanoylamino]-1-[2-(2-fluoranyl-4-methyl-phenyl)ethanoyl]piperidine-3-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 
A1CA5 "Create component" 2025-05-01 RCSB 
A1CA5 "Modify PCM"       2025-05-09 RCSB 
A1CA5 "Initial release"  2025-06-18 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1CA5 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C39 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
