data_A1CA4
# 
_chem_comp.id                                    A1CA4 
_chem_comp.name                                  "(3R,4S)-N-[(2R)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1-[(2-fluoro-4-methylphenyl)acetyl]-4-[3-(2-oxo-2,3-dihydro-1H-1,3-benzimidazol-1-yl)propanamido]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H47 F N6 O5" 
_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                        662.794 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CA4 
_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        9OG3 
_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 
A1CA4 C4  C1  C 0 1 N N N N N N -0.383 2.127  1.316  0.203  3.495  2.011  C4  A1CA4 1  
A1CA4 C6  C2  C 0 1 N N R N N N 1.110  2.021  1.628  -1.003 3.782  1.154  C6  A1CA4 2  
A1CA4 C7  C3  C 0 1 N N N N N N 1.672  0.765  0.961  -0.618 4.761  0.043  C7  A1CA4 3  
A1CA4 C8  C4  C 0 1 N N N N N N 2.532  -0.098 1.880  -1.868 5.148  -0.750 C8  A1CA4 4  
A1CA4 C10 C5  C 0 1 N N N N N N 4.350  -1.849 2.002  -4.078 6.308  -0.638 C10 A1CA4 5  
A1CA4 C13 C6  C 0 1 N N N N N N 3.326  0.745  2.867  -1.467 6.027  -1.936 C13 A1CA4 6  
A1CA4 C15 C7  C 0 1 N N N N N N 2.172  4.209  1.850  -0.680 1.813  -0.245 C15 A1CA4 7  
A1CA4 C17 C8  C 0 1 N N R N N N 2.657  5.434  1.101  -1.177 0.529  -0.857 C17 A1CA4 8  
A1CA4 C20 C9  C 0 1 N N N N N N 2.754  8.306  0.628  -0.965 -2.379 -1.270 C20 A1CA4 9  
A1CA4 C21 C10 C 0 1 N N N N N N 1.951  7.410  -0.299 -0.587 -1.376 -2.365 C21 A1CA4 10 
A1CA4 C22 C11 C 0 1 N N S N N N 1.473  6.174  0.450  -0.072 -0.089 -1.716 C22 A1CA4 11 
A1CA4 C24 C12 C 0 1 N N N N N N -0.847 6.503  1.168  2.318  -0.462 -1.419 C24 A1CA4 12 
A1CA4 C26 C13 C 0 1 N N N N N N -1.755 6.948  2.287  3.510  -0.778 -0.553 C26 A1CA4 13 
A1CA4 C1  C14 C 0 1 N N N N N N -2.693 2.150  2.129  1.750  4.096  3.795  C1  A1CA4 14 
A1CA4 C11 C15 C 0 1 N N N N N N 5.113  -1.011 3.010  -3.677 7.188  -1.824 C11 A1CA4 15 
A1CA4 C12 C16 C 0 1 N N N N N N 4.177  -0.113 3.794  -2.716 6.415  -2.730 C12 A1CA4 16 
A1CA4 C18 C17 C 0 1 N N N N N N 3.470  6.382  1.982  -1.562 -0.452 0.255  C18 A1CA4 17 
A1CA4 C27 C18 C 0 1 N N N N N N -2.353 8.318  2.010  4.776  -0.791 -1.412 C27 A1CA4 18 
A1CA4 C29 C19 C 0 1 N N N N N N -0.517 9.973  2.431  6.699  -0.199 0.077  C29 A1CA4 19 
A1CA4 C3  C20 C 0 1 N N N N N N -0.810 1.925  3.708  -0.187 5.608  3.162  C3  A1CA4 20 
A1CA4 C32 C21 C 0 1 Y N N N N N 0.050  10.493 0.319  7.537  -2.204 0.536  C32 A1CA4 21 
A1CA4 C33 C22 C 0 1 Y N N N N N 0.628  10.987 -0.839 8.247  -3.312 0.972  C33 A1CA4 22 
A1CA4 C34 C23 C 0 1 Y N N N N N 0.127  10.557 -2.058 7.855  -4.577 0.579  C34 A1CA4 23 
A1CA4 C35 C24 C 0 1 Y N N N N N -0.929 9.654  -2.117 6.758  -4.743 -0.248 C35 A1CA4 24 
A1CA4 C36 C25 C 0 1 Y N N N N N -1.508 9.159  -0.958 6.045  -3.645 -0.687 C36 A1CA4 25 
A1CA4 C37 C26 C 0 1 Y N N N N N -1.007 9.588  0.261  6.432  -2.371 -0.301 C37 A1CA4 26 
A1CA4 C38 C27 C 0 1 N N N N N N 5.145  7.977  1.087  -3.103 -2.325 -0.078 C38 A1CA4 27 
A1CA4 C40 C28 C 0 1 N N N N N N 6.210  7.149  1.781  -3.456 -3.646 -0.711 C40 A1CA4 28 
A1CA4 C41 C29 C 0 1 Y N N N N N 7.601  7.656  1.476  -4.821 -4.079 -0.242 C41 A1CA4 29 
A1CA4 C42 C30 C 0 1 Y N N N N N 8.343  8.361  2.415  -5.924 -3.883 -1.050 C42 A1CA4 30 
A1CA4 C43 C31 C 0 1 Y N N N N N 9.617  8.813  2.119  -7.177 -4.280 -0.619 C43 A1CA4 31 
A1CA4 C44 C32 C 0 1 Y N N N N N 10.194 8.579  0.881  -7.327 -4.873 0.620  C44 A1CA4 32 
A1CA4 C45 C33 C 0 1 N N N N N N 11.582 9.078  0.564  -8.693 -5.305 1.088  C45 A1CA4 33 
A1CA4 C46 C34 C 0 1 Y N N N N N 9.459  7.877  -0.061 -6.225 -5.071 1.430  C46 A1CA4 34 
A1CA4 C47 C35 C 0 1 Y N N N N N 8.197  7.438  0.253  -4.969 -4.679 0.998  C47 A1CA4 35 
A1CA4 C9  C36 C 0 1 N N N N N N 3.489  -0.980 1.092  -2.828 5.921  0.156  C9  A1CA4 36 
A1CA4 F48 F1  F 0 1 N N N N N N 7.486  6.786  -0.687 -3.891 -4.872 1.789  F48 A1CA4 37 
A1CA4 N14 N1  N 0 1 N N N N N N 1.719  3.216  1.083  -1.487 2.533  0.559  N14 A1CA4 38 
A1CA4 N19 N2  N 0 1 N N N N N N 3.870  7.568  1.225  -1.921 -1.740 -0.354 N19 A1CA4 39 
A1CA4 N2  N3  N 0 1 N N N N N N -1.252 2.069  2.331  0.578  4.374  2.962  N2  A1CA4 40 
A1CA4 N23 N4  N 0 1 N N N N N N 0.459  6.535  1.431  1.087  -0.397 -0.874 N23 A1CA4 41 
A1CA4 N28 N5  N 0 1 N N N N N N -1.340 9.279  1.572  5.934  -1.098 -0.570 N28 A1CA4 42 
A1CA4 N31 N6  N 0 1 N N N N N N 0.325  10.709 1.655  7.676  -0.835 0.750  N31 A1CA4 43 
A1CA4 O16 O1  O 0 1 N N N N N N 2.198  4.151  3.073  0.447  2.198  -0.475 O16 A1CA4 44 
A1CA4 O25 O2  O 0 1 N N N N N N -1.291 6.141  0.087  2.466  -0.266 -2.607 O25 A1CA4 45 
A1CA4 O30 O3  O 0 1 N N N N N N -0.545 9.913  3.647  6.535  1.007  0.053  O30 A1CA4 46 
A1CA4 O39 O4  O 0 1 N N N N N N 5.439  8.962  0.441  -3.883 -1.788 0.680  O39 A1CA4 47 
A1CA4 O5  O5  O 0 1 N N N N N N -0.750 2.280  0.169  0.833  2.472  1.849  O5  A1CA4 48 
A1CA4 H1  H1  H 0 1 N N N N N N 1.260  1.964  2.716  -1.790 4.220  1.768  H1  A1CA4 49 
A1CA4 H2  H2  H 0 1 N N N N N N 0.828  0.156  0.605  -0.176 5.654  0.484  H2  A1CA4 50 
A1CA4 H3  H3  H 0 1 N N N N N N 2.287  1.075  0.103  0.103  4.289  -0.623 H3  A1CA4 51 
A1CA4 H4  H4  H 0 1 N N N N N N 1.861  -0.753 2.455  -2.360 4.247  -1.116 H4  A1CA4 52 
A1CA4 H5  H5  H 0 1 N N N N N N 3.701  -2.554 2.542  -4.762 6.859  0.007  H5  A1CA4 53 
A1CA4 H6  H6  H 0 1 N N N N N N 5.069  -2.410 1.386  -4.570 5.407  -1.004 H6  A1CA4 54 
A1CA4 H7  H7  H 0 1 N N N N N N 3.986  1.423  2.305  -0.975 6.929  -1.570 H7  A1CA4 55 
A1CA4 H8  H8  H 0 1 N N N N N N 2.625  1.336  3.474  -0.782 5.477  -2.582 H8  A1CA4 56 
A1CA4 H9  H9  H 0 1 N N N N N N 3.315  5.090  0.290  -2.049 0.735  -1.478 H9  A1CA4 57 
A1CA4 H10 H10 H 0 1 N N N N N N 3.150  9.157  0.054  -1.425 -3.258 -1.722 H10 A1CA4 58 
A1CA4 H11 H11 H 0 1 N N N N N N 2.098  8.678  1.429  -0.073 -2.675 -0.719 H11 A1CA4 59 
A1CA4 H12 H12 H 0 1 N N N N N N 2.584  7.101  -1.144 0.193  -1.803 -2.995 H12 A1CA4 60 
A1CA4 H13 H13 H 0 1 N N N N N N 1.080  7.965  -0.677 -1.464 -1.152 -2.972 H13 A1CA4 61 
A1CA4 H14 H14 H 0 1 N N N N N N 1.021  5.492  -0.285 0.221  0.617  -2.493 H14 A1CA4 62 
A1CA4 H15 H15 H 0 1 N N N N N N -2.570 6.218  2.397  3.605  -0.020 0.224  H15 A1CA4 63 
A1CA4 H16 H16 H 0 1 N N N N N N -1.175 6.994  3.221  3.374  -1.756 -0.091 H16 A1CA4 64 
A1CA4 H17 H17 H 0 1 N N N N N N -3.204 2.081  3.100  2.640  4.509  3.320  H17 A1CA4 65 
A1CA4 H18 H18 H 0 1 N N N N N N -2.943 3.109  1.651  1.616  4.554  4.775  H18 A1CA4 66 
A1CA4 H19 H19 H 0 1 N N N N N N -3.020 1.322  1.483  1.867  3.018  3.910  H19 A1CA4 67 
A1CA4 H20 H20 H 0 1 N N N N N N 5.638  -1.679 3.708  -4.567 7.464  -2.389 H20 A1CA4 68 
A1CA4 H21 H21 H 0 1 N N N N N N 5.846  -0.388 2.477  -3.185 8.089  -1.458 H21 A1CA4 69 
A1CA4 H22 H22 H 0 1 N N N N N N 4.773  0.545  4.444  -2.430 7.041  -3.575 H22 A1CA4 70 
A1CA4 H23 H23 H 0 1 N N N N N N 3.515  -0.738 4.412  -3.208 5.514  -3.096 H23 A1CA4 71 
A1CA4 H24 H24 H 0 1 N N N N N N 2.858  6.691  2.842  -0.718 -0.589 0.930  H24 A1CA4 72 
A1CA4 H25 H25 H 0 1 N N N N N N 4.370  5.861  2.340  -2.414 -0.059 0.811  H25 A1CA4 73 
A1CA4 H26 H26 H 0 1 N N N N N N -2.824 8.693  2.931  4.680  -1.549 -2.189 H26 A1CA4 74 
A1CA4 H27 H27 H 0 1 N N N N N N -3.114 8.221  1.222  4.911  0.187  -1.873 H27 A1CA4 75 
A1CA4 H28 H28 H 0 1 N N N N N N -1.685 1.899  4.374  -0.975 5.432  3.893  H28 A1CA4 76 
A1CA4 H29 H29 H 0 1 N N N N N N -0.241 0.990  3.814  0.477  6.392  3.525  H29 A1CA4 77 
A1CA4 H30 H30 H 0 1 N N N N N N -0.169 2.777  3.978  -0.631 5.917  2.216  H30 A1CA4 78 
A1CA4 H31 H31 H 0 1 N N N N N N 1.448  11.689 -0.793 9.104  -3.187 1.617  H31 A1CA4 79 
A1CA4 H32 H32 H 0 1 N N N N N N 0.563  10.928 -2.974 8.408  -5.441 0.919  H32 A1CA4 80 
A1CA4 H33 H33 H 0 1 N N N N N N -1.303 9.334  -3.078 6.458  -5.736 -0.551 H33 A1CA4 81 
A1CA4 H34 H34 H 0 1 N N N N N N -2.328 8.458  -1.004 5.189  -3.778 -1.333 H34 A1CA4 82 
A1CA4 H35 H35 H 0 1 N N N N N N 6.045  7.194  2.868  -3.462 -3.539 -1.796 H35 A1CA4 83 
A1CA4 H36 H36 H 0 1 N N N N N N 6.128  6.106  1.441  -2.719 -4.396 -0.424 H36 A1CA4 84 
A1CA4 H37 H37 H 0 1 N N N N N N 7.920  8.559  3.389  -5.808 -3.420 -2.019 H37 A1CA4 85 
A1CA4 H38 H38 H 0 1 N N N N N N 10.172 9.359  2.867  -8.039 -4.126 -1.252 H38 A1CA4 86 
A1CA4 H39 H39 H 0 1 N N N N N N 11.520 10.089 0.134  -8.875 -6.333 0.776  H39 A1CA4 87 
A1CA4 H40 H40 H 0 1 N N N N N N 12.180 9.108  1.487  -8.742 -5.241 2.175  H40 A1CA4 88 
A1CA4 H41 H41 H 0 1 N N N N N N 12.059 8.401  -0.160 -9.450 -4.653 0.651  H41 A1CA4 89 
A1CA4 H42 H42 H 0 1 N N N N N N 9.877  7.676  -1.037 -6.342 -5.538 2.397  H42 A1CA4 90 
A1CA4 H43 H43 H 0 1 N N N N N N 2.904  -1.633 0.428  -3.114 5.294  1.000  H43 A1CA4 91 
A1CA4 H44 H44 H 0 1 N N N N N N 4.147  -0.338 0.488  -2.337 6.822  0.522  H44 A1CA4 92 
A1CA4 H45 H45 H 0 1 N N N N N N 1.804  3.301  0.090  -2.388 2.225  0.744  H45 A1CA4 93 
A1CA4 H46 H46 H 0 1 N N N N N N 0.756  6.820  2.343  0.968  -0.553 0.076  H46 A1CA4 94 
A1CA4 H47 H47 H 0 1 N N N N N N 1.039  11.317 2.002  8.359  -0.412 1.293  H47 A1CA4 95 
# 
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 
A1CA4 C35 C34 DOUB Y N 1  
A1CA4 C35 C36 SING Y N 2  
A1CA4 C34 C33 SING Y N 3  
A1CA4 C36 C37 DOUB Y N 4  
A1CA4 C33 C32 DOUB Y N 5  
A1CA4 F48 C47 SING N N 6  
A1CA4 C21 C22 SING N N 7  
A1CA4 C21 C20 SING N N 8  
A1CA4 C46 C47 DOUB Y N 9  
A1CA4 C46 C44 SING Y N 10 
A1CA4 O25 C24 DOUB N N 11 
A1CA4 O5  C4  DOUB N N 12 
A1CA4 C47 C41 SING Y N 13 
A1CA4 C37 C32 SING Y N 14 
A1CA4 C37 N28 SING N N 15 
A1CA4 C32 N31 SING N N 16 
A1CA4 O39 C38 DOUB N N 17 
A1CA4 C22 C17 SING N N 18 
A1CA4 C22 N23 SING N N 19 
A1CA4 C45 C44 SING N N 20 
A1CA4 C20 N19 SING N N 21 
A1CA4 C44 C43 DOUB Y N 22 
A1CA4 C7  C6  SING N N 23 
A1CA4 C7  C8  SING N N 24 
A1CA4 N14 C6  SING N N 25 
A1CA4 N14 C15 SING N N 26 
A1CA4 C38 N19 SING N N 27 
A1CA4 C38 C40 SING N N 28 
A1CA4 C9  C8  SING N N 29 
A1CA4 C9  C10 SING N N 30 
A1CA4 C17 C15 SING N N 31 
A1CA4 C17 C18 SING N N 32 
A1CA4 C24 N23 SING N N 33 
A1CA4 C24 C26 SING N N 34 
A1CA4 N19 C18 SING N N 35 
A1CA4 C4  C6  SING N N 36 
A1CA4 C4  N2  SING N N 37 
A1CA4 C41 C40 SING N N 38 
A1CA4 C41 C42 DOUB Y N 39 
A1CA4 N28 C27 SING N N 40 
A1CA4 N28 C29 SING N N 41 
A1CA4 N31 C29 SING N N 42 
A1CA4 C15 O16 DOUB N N 43 
A1CA4 C8  C13 SING N N 44 
A1CA4 C10 C11 SING N N 45 
A1CA4 C27 C26 SING N N 46 
A1CA4 C43 C42 SING Y N 47 
A1CA4 C1  N2  SING N N 48 
A1CA4 N2  C3  SING N N 49 
A1CA4 C29 O30 DOUB N N 50 
A1CA4 C13 C12 SING N N 51 
A1CA4 C11 C12 SING N N 52 
A1CA4 C6  H1  SING N N 53 
A1CA4 C7  H2  SING N N 54 
A1CA4 C7  H3  SING N N 55 
A1CA4 C8  H4  SING N N 56 
A1CA4 C10 H5  SING N N 57 
A1CA4 C10 H6  SING N N 58 
A1CA4 C13 H7  SING N N 59 
A1CA4 C13 H8  SING N N 60 
A1CA4 C17 H9  SING N N 61 
A1CA4 C20 H10 SING N N 62 
A1CA4 C20 H11 SING N N 63 
A1CA4 C21 H12 SING N N 64 
A1CA4 C21 H13 SING N N 65 
A1CA4 C22 H14 SING N N 66 
A1CA4 C26 H15 SING N N 67 
A1CA4 C26 H16 SING N N 68 
A1CA4 C1  H17 SING N N 69 
A1CA4 C1  H18 SING N N 70 
A1CA4 C1  H19 SING N N 71 
A1CA4 C11 H20 SING N N 72 
A1CA4 C11 H21 SING N N 73 
A1CA4 C12 H22 SING N N 74 
A1CA4 C12 H23 SING N N 75 
A1CA4 C18 H24 SING N N 76 
A1CA4 C18 H25 SING N N 77 
A1CA4 C27 H26 SING N N 78 
A1CA4 C27 H27 SING N N 79 
A1CA4 C3  H28 SING N N 80 
A1CA4 C3  H29 SING N N 81 
A1CA4 C3  H30 SING N N 82 
A1CA4 C33 H31 SING N N 83 
A1CA4 C34 H32 SING N N 84 
A1CA4 C35 H33 SING N N 85 
A1CA4 C36 H34 SING N N 86 
A1CA4 C40 H35 SING N N 87 
A1CA4 C40 H36 SING N N 88 
A1CA4 C42 H37 SING N N 89 
A1CA4 C43 H38 SING N N 90 
A1CA4 C45 H39 SING N N 91 
A1CA4 C45 H40 SING N N 92 
A1CA4 C45 H41 SING N N 93 
A1CA4 C46 H42 SING N N 94 
A1CA4 C9  H43 SING N N 95 
A1CA4 C9  H44 SING N N 96 
A1CA4 N14 H45 SING N N 97 
A1CA4 N23 H46 SING N N 98 
A1CA4 N31 H47 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 
A1CA4 SMILES           ACDLabs              14.52   "CN(C)C(=O)C(CC1CCCCC1)NC(=O)C1CN(CCC1NC(=O)CCN1c2ccccc2NC1=O)C(=O)Cc1ccc(C)cc1F"                                                                                                                                                                                                    
A1CA4 InChI            InChI                1.06    "InChI=1S/C36H47FN6O5/c1-23-13-14-25(27(37)19-23)21-33(45)42-17-15-28(38-32(44)16-18-43-31-12-8-7-11-29(31)40-36(43)48)26(22-42)34(46)39-30(35(47)41(2)3)20-24-9-5-4-6-10-24/h7-8,11-14,19,24,26,28,30H,4-6,9-10,15-18,20-22H2,1-3H3,(H,38,44)(H,39,46)(H,40,48)/t26-,28+,30-/m1/s1" 
A1CA4 InChIKey         InChI                1.06    BTOHHWKNNMWWQD-JNQIMCCTSA-N                                                                                                                                                                                                                                                          
A1CA4 SMILES_CANONICAL CACTVS               3.385   "CN(C)C(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]2CN(CC[C@@H]2NC(=O)CCN3C(=O)Nc4ccccc34)C(=O)Cc5ccc(C)cc5F"                                                                                                                                                                                   
A1CA4 SMILES           CACTVS               3.385   "CN(C)C(=O)[CH](CC1CCCCC1)NC(=O)[CH]2CN(CC[CH]2NC(=O)CCN3C(=O)Nc4ccccc34)C(=O)Cc5ccc(C)cc5F"                                                                                                                                                                                         
A1CA4 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(c(c1)F)CC(=O)N2CC[C@@H]([C@@H](C2)C(=O)N[C@H](CC3CCCCC3)C(=O)N(C)C)NC(=O)CCN4c5ccccc5NC4=O"                                                                                                                                                                                  
A1CA4 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(c(c1)F)CC(=O)N2CCC(C(C2)C(=O)NC(CC3CCCCC3)C(=O)N(C)C)NC(=O)CCN4c5ccccc5NC4=O"                                                                                                                                                                                                
# 
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 
A1CA4 "SYSTEMATIC NAME" ACDLabs              14.52   "(3R,4S)-N-[(2R)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1-[(2-fluoro-4-methylphenyl)acetyl]-4-[3-(2-oxo-2,3-dihydro-1H-1,3-benzimidazol-1-yl)propanamido]piperidine-3-carboxamide"                                
A1CA4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R},4~{S})-~{N}-[(2~{R})-3-cyclohexyl-1-(dimethylamino)-1-oxidanylidene-propan-2-yl]-1-[2-(2-fluoranyl-4-methyl-phenyl)ethanoyl]-4-[3-(2-oxidanylidene-3~{H}-benzimidazol-1-yl)propanoylamino]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 
A1CA4 "Create component" 2025-05-01 RCSB 
A1CA4 "Initial release"  2025-06-18 RCSB 
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