data_A1JC1
# 
_chem_comp.id                                    A1JC1 
_chem_comp.name                                  "(2~{S},4~{S})-1-[(3~{S})-3-azanyl-3-(2-methoxyphenyl)propanoyl]-~{N}-[(2~{R})-1-[2-[2-[2-[2-(6-chloranylhexoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]-4-cyclohexyl-pyrrolidine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C43 H66 Cl N5 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-09 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        816.466 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JC1 
_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        9R40 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JC1 C4  C1  C  0 1 Y N N N N N 0.646  -17.283 5.593  7.520   7.124  0.823  C4  A1JC1 1   
A1JC1 C14 C2  C  0 1 N N N N N N 2.442  -20.461 6.588  8.417   -3.791 -0.493 C14 A1JC1 2   
A1JC1 C5  C3  C  0 1 Y N N N N N 1.308  -16.763 6.679  7.387   6.981  -0.546 C5  A1JC1 3   
A1JC1 C6  C4  C  0 1 Y N N N N N 2.667  -16.520 6.603  6.651   5.932  -1.066 C6  A1JC1 4   
A1JC1 C11 C5  C  0 1 N N N N N N 4.543  -20.875 4.637  7.185   -0.138 -0.961 C11 A1JC1 5   
A1JC1 C7  C6  C  0 1 Y N N N N N 3.384  -16.792 5.442  6.046   5.025  -0.219 C7  A1JC1 6   
A1JC1 C8  C7  C  0 1 N N S N N N 4.876  -16.512 5.373  5.244   3.882  -0.786 C8  A1JC1 7   
A1JC1 C9  C8  C  0 1 N N N N N N 5.702  -17.684 5.941  6.091   2.609  -0.774 C9  A1JC1 8   
A1JC1 C10 C9  C  0 1 N N N N N N 5.916  -18.811 4.966  5.252   1.442  -1.226 C10 A1JC1 9   
A1JC1 C12 C10 C  0 1 N N S N N N 4.227  -21.984 5.642  7.143   -1.644 -0.600 C12 A1JC1 10  
A1JC1 C13 C11 C  0 1 N N N N N N 2.914  -21.896 6.391  8.507   -2.300 -0.824 C13 A1JC1 11  
A1JC1 N1  N1  N  0 1 N N N N N N 5.258  -15.233 5.990  4.851   4.197  -2.166 N1  A1JC1 12  
A1JC1 N2  N2  N  0 1 N N N N N N 5.535  -20.043 5.330  5.792   0.209  -1.295 N2  A1JC1 13  
A1JC1 C3  C12 C  0 1 Y N N N N N 1.328  -17.567 4.425  6.921   6.216  1.674  C3  A1JC1 14  
A1JC1 N3  N3  N  0 1 N N N N N N 8.220  -20.706 7.678  2.923   -2.088 -1.208 N3  A1JC1 15  
A1JC1 C1  C13 C  0 1 N N N N N N 2.917  -18.455 2.259  5.774   4.473  3.394  C1  A1JC1 16  
A1JC1 O1  O1  O  0 1 N N N N N N 3.442  -17.566 3.239  5.587   4.272  1.991  O1  A1JC1 17  
A1JC1 C2  C14 C  0 1 Y N N N N N 2.689  -17.321 4.349  6.177   5.166  1.156  C2  A1JC1 18  
A1JC1 O2  O2  O  0 1 N N N N N N 6.426  -18.626 3.866  4.089   1.612  -1.528 O2  A1JC1 19  
A1JC1 C15 C15 C  0 1 N N N N N N 1.109  -20.391 7.325  9.781   -4.447 -0.717 C15 A1JC1 20  
A1JC1 C16 C16 C  0 1 N N N N N N 1.169  -21.116 8.656  10.820  -3.785 0.190  C16 A1JC1 21  
A1JC1 C17 C17 C  0 1 N N N N N N 1.639  -22.546 8.480  10.910  -2.294 -0.141 C17 A1JC1 22  
A1JC1 C18 C18 C  0 1 N N N N N N 2.968  -22.612 7.735  9.546   -1.638 0.083  C18 A1JC1 23  
A1JC1 C19 C19 C  0 1 N N N N N N 5.485  -22.079 6.521  6.096   -2.177 -1.614 C19 A1JC1 24  
A1JC1 C20 C20 C  0 1 N N S N N N 6.100  -20.676 6.521  5.090   -1.012 -1.718 C20 A1JC1 25  
A1JC1 C21 C21 C  0 1 N N N N N N 7.624  -20.744 6.486  3.915   -1.267 -0.810 C21 A1JC1 26  
A1JC1 O3  O3  O  0 1 N N N N N N 8.234  -20.872 5.425  3.861   -0.733 0.277  O3  A1JC1 27  
A1JC1 C22 C22 C  0 1 N N R N N N 8.854  -19.512 8.210  1.780   -2.336 -0.326 C22 A1JC1 28  
A1JC1 C23 C23 C  0 1 N N N N N N 8.226  -19.073 9.539  2.124   -3.463 0.650  C23 A1JC1 29  
A1JC1 C24 C24 C  0 1 Y N N N N N 6.757  -19.384 9.683  3.240   -3.017 1.560  C24 A1JC1 30  
A1JC1 C25 C25 C  0 1 Y N N N N N 5.779  -18.468 9.320  4.565   -3.227 1.212  C25 A1JC1 31  
A1JC1 C26 C26 C  0 1 Y N N N N N 4.449  -18.794 9.465  5.562   -2.804 2.072  C26 A1JC1 32  
A1JC1 N4  N4  N  0 1 Y N N N N N 4.025  -19.954 9.960  5.263   -2.208 3.209  N4  A1JC1 33  
A1JC1 C27 C27 C  0 1 Y N N N N N 4.961  -20.831 10.316 4.014   -1.992 3.572  C27 A1JC1 34  
A1JC1 C28 C28 C  0 1 Y N N N N N 6.313  -20.593 10.204 2.965   -2.382 2.761  C28 A1JC1 35  
A1JC1 C29 C29 C  0 1 N N N N N N 8.925  -18.349 7.222  0.585   -2.736 -1.152 C29 A1JC1 36  
A1JC1 O4  O4  O  0 1 N N N N N N 9.679  -18.391 6.252  0.678   -2.806 -2.360 O4  A1JC1 37  
A1JC1 N5  N5  N  0 1 N N N N N N 8.146  -17.299 7.493  -0.589  -3.014 -0.550 N5  A1JC1 38  
A1JC1 C30 C30 C  0 1 N N N N N N 7.790  -16.284 6.514  -1.750  -3.402 -1.354 C30 A1JC1 39  
A1JC1 C31 C31 C  0 1 N N N N N N 8.787  -15.152 6.479  -2.944  -3.661 -0.433 C31 A1JC1 40  
A1JC1 O5  O5  O  0 1 N N N N N N 8.889  -15.401 5.042  -3.321  -2.443 0.213  O5  A1JC1 41  
A1JC1 C32 C32 C  0 1 N N N N N N 10.196 -14.872 4.863  -4.433  -2.576 1.100  C32 A1JC1 42  
A1JC1 C33 C33 C  0 1 N N N N N N 11.083 -15.417 5.929  -4.746  -1.218 1.732  C33 A1JC1 43  
A1JC1 O6  O6  O  0 1 N N N N N N 12.451 -15.298 5.543  -5.178  -0.309 0.717  O6  A1JC1 44  
A1JC1 C34 C34 C  0 1 N N N N N N 13.296 -16.184 6.277  -5.498  0.996  1.204  C34 A1JC1 45  
A1JC1 C35 C35 C  0 1 N N N N N N 14.544 -15.474 6.686  -5.946  1.879  0.038  C35 A1JC1 46  
A1JC1 O7  O7  O  0 1 N N N N N N 14.584 -15.323 8.104  -7.166  1.369  -0.505 O7  A1JC1 47  
A1JC1 C36 C36 C  0 1 N N N N N N 15.186 -14.100 8.545  -7.674  2.125  -1.606 C36 A1JC1 48  
A1JC1 C37 C37 C  0 1 N N N N N N 16.533 -14.351 9.211  -8.974  1.492  -2.104 C37 A1JC1 49  
A1JC1 O8  O8  O  0 1 N N N N N N 17.469 -13.317 8.906  -9.972  1.589  -1.086 O8  A1JC1 50  
A1JC1 C38 C38 C  0 1 N N N N N N 17.090 -12.042 9.423  -11.232 1.024  -1.451 C38 A1JC1 51  
A1JC1 C39 C39 C  0 1 N N N N N N 17.773 -10.948 8.627  -12.218 1.184  -0.292 C39 A1JC1 52  
A1JC1 C40 C40 C  0 1 N N N N N N 19.293 -11.059 8.550  -13.568 0.578  -0.683 C40 A1JC1 53  
A1JC1 C41 C41 C  0 1 N N N N N N 19.972 -9.802  7.999  -14.554 0.739  0.476  C41 A1JC1 54  
A1JC1 C42 C42 C  0 1 N N N N N N 21.463 -9.924  7.718  -15.903 0.133  0.085  C42 A1JC1 55  
A1JC1 C43 C43 C  0 1 N N N N N N 22.128 -8.609  7.412  -16.889 0.294  1.243  C43 A1JC1 56  
A1JC1 H5  H1  H  0 1 N N N N N N -0.416 -17.471 5.653  8.095   7.944  1.226  H5  A1JC1 57  
A1JC1 H17 H2  H  0 1 N N N N N N 3.199  -19.916 7.171  8.121   -3.914 0.549  H17 A1JC1 58  
A1JC1 H18 H3  H  0 1 N N N N N N 2.327  -19.987 5.602  7.676   -4.262 -1.139 H18 A1JC1 59  
A1JC1 H6  H4  H  0 1 N N N N N N 0.769  -16.545 7.589  7.860   7.690  -1.210 H6  A1JC1 60  
A1JC1 H7  H5  H  0 1 N N N N N N 3.181  -16.112 7.460  6.548   5.823  -2.135 H7  A1JC1 61  
A1JC1 H13 H6  H  0 1 N N N N N N 3.640  -20.293 4.400  7.528   0.447  -0.107 H13 A1JC1 62  
A1JC1 H14 H7  H  0 1 N N N N N N 4.962  -21.294 3.711  7.835   0.029  -1.820 H14 A1JC1 63  
A1JC1 H8  H8  H  0 1 N N N N N N 5.132  -16.444 4.305  4.350   3.729  -0.180 H8  A1JC1 64  
A1JC1 H12 H9  H  0 1 N N N N N N 5.177  -18.083 6.821  6.938   2.730  -1.450 H12 A1JC1 65  
A1JC1 H11 H10 H  0 1 N N N N N N 6.686  -17.298 6.245  6.456   2.424  0.236  H11 A1JC1 66  
A1JC1 H15 H11 H  0 1 N N N N N N 4.190  -22.919 5.063  6.805   -1.791 0.425  H15 A1JC1 67  
A1JC1 H16 H12 H  0 1 N N N N N N 2.155  -22.407 5.781  8.803   -2.176 -1.866 H16 A1JC1 68  
A1JC1 H65 H13 H  0 1 N N N N N N 6.247  -15.107 5.913  4.237   4.997  -2.194 H65 A1JC1 69  
A1JC1 H9  H14 H  0 1 N N N N N N 4.789  -14.484 5.522  5.662   4.343  -2.748 H9  A1JC1 70  
A1JC1 H4  H16 H  0 1 N N N N N N 0.803  -17.979 3.576  7.025   6.328  2.744  H4  A1JC1 71  
A1JC1 H30 H17 H  0 1 N N N N N N 8.231  -21.538 8.232  2.966   -2.515 -2.078 H30 A1JC1 72  
A1JC1 H2  H18 H  0 1 N N N N N N 3.633  -18.551 1.430  5.374   5.447  3.677  H2  A1JC1 73  
A1JC1 H3  H19 H  0 1 N N N N N N 2.747  -19.442 2.713  5.252   3.691  3.946  H3  A1JC1 74  
A1JC1 H1  H20 H  0 1 N N N N N N 1.965  -18.058 1.877  6.838   4.435  3.628  H1  A1JC1 75  
A1JC1 H19 H21 H  0 1 N N N N N N 0.855  -19.336 7.504  9.716   -5.509 -0.481 H19 A1JC1 76  
A1JC1 H20 H22 H  0 1 N N N N N N 0.331  -20.854 6.701  10.076  -4.323 -1.759 H20 A1JC1 77  
A1JC1 H21 H23 H  0 1 N N N N N N 1.868  -20.588 9.321  10.524  -3.908 1.232  H21 A1JC1 78  
A1JC1 H22 H24 H  0 1 N N N N N N 0.166  -21.121 9.108  11.792  -4.252 0.030  H22 A1JC1 79  
A1JC1 H24 H25 H  0 1 N N N N N N 0.882  -23.103 7.909  11.651  -1.823 0.505  H24 A1JC1 80  
A1JC1 H23 H26 H  0 1 N N N N N N 1.762  -23.006 9.472  11.206  -2.171 -1.183 H23 A1JC1 81  
A1JC1 H26 H27 H  0 1 N N N N N N 3.225  -23.668 7.563  9.611   -0.576 -0.153 H26 A1JC1 82  
A1JC1 H25 H28 H  0 1 N N N N N N 3.745  -22.142 8.355  9.250   -1.762 1.125  H25 A1JC1 83  
A1JC1 H27 H29 H  0 1 N N N N N N 5.216  -22.379 7.544  6.560   -2.374 -2.580 H27 A1JC1 84  
A1JC1 H28 H30 H  0 1 N N N N N N 6.193  -22.808 6.099  5.609   -3.074 -1.230 H28 A1JC1 85  
A1JC1 H29 H31 H  0 1 N N N N N N 5.780  -20.139 7.426  4.750   -0.906 -2.748 H29 A1JC1 86  
A1JC1 H31 H32 H  0 1 N N N N N N 9.896  -19.779 8.441  1.548   -1.430 0.233  H31 A1JC1 87  
A1JC1 H32 H33 H  0 1 N N N N N N 8.764  -19.579 10.354 1.245   -3.708 1.247  H32 A1JC1 88  
A1JC1 H33 H34 H  0 1 N N N N N N 8.355  -17.985 9.635  2.441   -4.344 0.091  H33 A1JC1 89  
A1JC1 H34 H35 H  0 1 N N N N N N 6.060  -17.503 8.925  4.816   -3.715 0.282  H34 A1JC1 90  
A1JC1 H35 H36 H  0 1 N N N N N N 3.709  -18.068 9.160  6.597   -2.964 1.808  H35 A1JC1 91  
A1JC1 H36 H37 H  0 1 N N N N N N 4.642  -21.783 10.715 3.808   -1.501 4.512  H36 A1JC1 92  
A1JC1 H37 H38 H  0 1 N N N N N N 7.024  -21.342 10.519 1.944   -2.197 3.061  H37 A1JC1 93  
A1JC1 H38 H39 H  0 1 N N N N N N 7.787  -17.205 8.422  -0.664  -2.958 0.415  H38 A1JC1 94  
A1JC1 H40 H40 H  0 1 N N N N N N 6.801  -15.877 6.769  -1.995  -2.599 -2.049 H40 A1JC1 95  
A1JC1 H39 H41 H  0 1 N N N N N N 7.749  -16.751 5.519  -1.519  -4.309 -1.913 H39 A1JC1 96  
A1JC1 H42 H42 H  0 1 N N N N N N 9.712  -15.333 7.046  -3.783  -4.035 -1.021 H42 A1JC1 97  
A1JC1 H41 H43 H  0 1 N N N N N N 8.378  -14.167 6.749  -2.669  -4.401 0.319  H41 A1JC1 98  
A1JC1 H43 H44 H  0 1 N N N N N N 10.582 -15.165 3.875  -5.302  -2.927 0.544  H43 A1JC1 99  
A1JC1 H44 H45 H  0 1 N N N N N N 10.164 -13.775 4.934  -4.189  -3.293 1.884  H44 A1JC1 100 
A1JC1 H45 H46 H  0 1 N N N N N N 10.919 -14.855 6.860  -5.535  -1.336 2.474  H45 A1JC1 101 
A1JC1 H46 H47 H  0 1 N N N N N N 10.843 -16.478 6.093  -3.850  -0.826 2.213  H46 A1JC1 102 
A1JC1 H47 H48 H  0 1 N N N N N N 12.765 -16.535 7.174  -6.303  0.924  1.935  H47 A1JC1 103 
A1JC1 H48 H49 H  0 1 N N N N N N 13.557 -17.046 5.645  -4.618  1.434  1.674  H48 A1JC1 104 
A1JC1 H49 H50 H  0 1 N N N N N N 15.417 -16.057 6.358  -6.105  2.897  0.393  H49 A1JC1 105 
A1JC1 H50 H51 H  0 1 N N N N N N 14.568 -14.481 6.214  -5.177  1.880  -0.735 H50 A1JC1 106 
A1JC1 H51 H52 H  0 1 N N N N N N 15.333 -13.441 7.677  -7.868  3.149  -1.285 H51 A1JC1 107 
A1JC1 H52 H53 H  0 1 N N N N N N 14.515 -13.611 9.267  -6.940  2.131  -2.412 H52 A1JC1 108 
A1JC1 H53 H54 H  0 1 N N N N N N 16.390 -14.394 10.301 -9.314  2.015  -2.998 H53 A1JC1 109 
A1JC1 H54 H55 H  0 1 N N N N N N 16.934 -15.312 8.856  -8.799  0.442  -2.342 H54 A1JC1 110 
A1JC1 H56 H56 H  0 1 N N N N N N 17.392 -11.970 10.478 -11.620 1.537  -2.331 H56 A1JC1 111 
A1JC1 H55 H57 H  0 1 N N N N N N 15.999 -11.925 9.345  -11.104 -0.035 -1.675 H55 A1JC1 112 
A1JC1 H58 H58 H  0 1 N N N N N N 17.525 -9.982  9.091  -11.831 0.671  0.588  H58 A1JC1 113 
A1JC1 H57 H59 H  0 1 N N N N N N 17.377 -10.974 7.601  -12.347 2.243  -0.068 H57 A1JC1 114 
A1JC1 H60 H60 H  0 1 N N N N N N 19.547 -11.906 7.896  -13.955 1.092  -1.563 H60 A1JC1 115 
A1JC1 H59 H61 H  0 1 N N N N N N 19.680 -11.248 9.562  -13.440 -0.480 -0.907 H59 A1JC1 116 
A1JC1 H62 H62 H  0 1 N N N N N N 19.832 -8.994  8.732  -14.167 0.225  1.356  H62 A1JC1 117 
A1JC1 H61 H63 H  0 1 N N N N N N 19.472 -9.534  7.057  -14.682 1.798  0.700  H61 A1JC1 118 
A1JC1 H64 H64 H  0 1 N N N N N N 21.601 -10.592 6.855  -16.291 0.647  -0.795 H64 A1JC1 119 
A1JC1 H63 H65 H  0 1 N N N N N N 21.949 -10.362 8.602  -15.775 -0.926 -0.140 H63 A1JC1 120 
A1JC1 H66 H66 H  0 1 N N N N N N 22.659 -8.740  6.457  -16.502 -0.220 2.124  H66 A1JC1 121 
A1JC1 H67 H67 H  0 1 N N N N N N 21.322 -7.871  7.285  -17.017 1.353  1.468  H67 A1JC1 122 
A1JC1 CL1 CL1 CL 0 0 N N N N N N 23.054 -8.043  8.313  -18.480 -0.420 0.783  CL1 A1JC1 123 
# 
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 
A1JC1 C1  O1  SING N N 1   
A1JC1 O1  C2  SING N N 2   
A1JC1 O2  C10 DOUB N N 3   
A1JC1 C2  C3  DOUB Y N 4   
A1JC1 C2  C7  SING Y N 5   
A1JC1 C3  C4  SING Y N 6   
A1JC1 C11 N2  SING N N 7   
A1JC1 C11 C12 SING N N 8   
A1JC1 C32 O5  SING N N 9   
A1JC1 C32 C33 SING N N 10  
A1JC1 C10 N2  SING N N 11  
A1JC1 C10 C9  SING N N 12  
A1JC1 O5  C31 SING N N 13  
A1JC1 N2  C20 SING N N 14  
A1JC1 C8  C7  SING N N 15  
A1JC1 C8  C9  SING N N 16  
A1JC1 C8  N1  SING N N 17  
A1JC1 O3  C21 DOUB N N 18  
A1JC1 C7  C6  DOUB Y N 19  
A1JC1 O6  C33 SING N N 20  
A1JC1 O6  C34 SING N N 21  
A1JC1 C4  C5  DOUB Y N 22  
A1JC1 C12 C13 SING N N 23  
A1JC1 C12 C19 SING N N 24  
A1JC1 O4  C29 DOUB N N 25  
A1JC1 C34 C35 SING N N 26  
A1JC1 C13 C14 SING N N 27  
A1JC1 C13 C18 SING N N 28  
A1JC1 C31 C30 SING N N 29  
A1JC1 C21 C20 SING N N 30  
A1JC1 C21 N3  SING N N 31  
A1JC1 C30 N5  SING N N 32  
A1JC1 C19 C20 SING N N 33  
A1JC1 C14 C15 SING N N 34  
A1JC1 C6  C5  SING Y N 35  
A1JC1 C35 O7  SING N N 36  
A1JC1 C29 N5  SING N N 37  
A1JC1 C29 C22 SING N N 38  
A1JC1 C15 C16 SING N N 39  
A1JC1 C43 C42 SING N N 40  
A1JC1 N3  C22 SING N N 41  
A1JC1 C42 C41 SING N N 42  
A1JC1 C18 C17 SING N N 43  
A1JC1 C41 C40 SING N N 44  
A1JC1 O7  C36 SING N N 45  
A1JC1 C22 C23 SING N N 46  
A1JC1 C17 C16 SING N N 47  
A1JC1 C36 C37 SING N N 48  
A1JC1 C40 C39 SING N N 49  
A1JC1 C39 C38 SING N N 50  
A1JC1 O8  C37 SING N N 51  
A1JC1 O8  C38 SING N N 52  
A1JC1 C25 C26 DOUB Y N 53  
A1JC1 C25 C24 SING Y N 54  
A1JC1 C26 N4  SING Y N 55  
A1JC1 C23 C24 SING N N 56  
A1JC1 C24 C28 DOUB Y N 57  
A1JC1 N4  C27 DOUB Y N 58  
A1JC1 C28 C27 SING Y N 59  
A1JC1 C4  H5  SING N N 60  
A1JC1 C14 H17 SING N N 61  
A1JC1 C14 H18 SING N N 62  
A1JC1 C5  H6  SING N N 63  
A1JC1 C6  H7  SING N N 64  
A1JC1 C11 H13 SING N N 65  
A1JC1 C11 H14 SING N N 66  
A1JC1 C8  H8  SING N N 67  
A1JC1 C9  H12 SING N N 68  
A1JC1 C9  H11 SING N N 69  
A1JC1 C12 H15 SING N N 70  
A1JC1 C13 H16 SING N N 71  
A1JC1 N1  H65 SING N N 72  
A1JC1 N1  H9  SING N N 73  
A1JC1 C3  H4  SING N N 74  
A1JC1 N3  H30 SING N N 75  
A1JC1 C1  H2  SING N N 76  
A1JC1 C1  H3  SING N N 77  
A1JC1 C1  H1  SING N N 78  
A1JC1 C15 H19 SING N N 79  
A1JC1 C15 H20 SING N N 80  
A1JC1 C16 H21 SING N N 81  
A1JC1 C16 H22 SING N N 82  
A1JC1 C17 H24 SING N N 83  
A1JC1 C17 H23 SING N N 84  
A1JC1 C18 H26 SING N N 85  
A1JC1 C18 H25 SING N N 86  
A1JC1 C19 H27 SING N N 87  
A1JC1 C19 H28 SING N N 88  
A1JC1 C20 H29 SING N N 89  
A1JC1 C22 H31 SING N N 90  
A1JC1 C23 H32 SING N N 91  
A1JC1 C23 H33 SING N N 92  
A1JC1 C25 H34 SING N N 93  
A1JC1 C26 H35 SING N N 94  
A1JC1 C27 H36 SING N N 95  
A1JC1 C28 H37 SING N N 96  
A1JC1 N5  H38 SING N N 97  
A1JC1 C30 H40 SING N N 98  
A1JC1 C30 H39 SING N N 99  
A1JC1 C31 H42 SING N N 100 
A1JC1 C31 H41 SING N N 101 
A1JC1 C32 H43 SING N N 102 
A1JC1 C32 H44 SING N N 103 
A1JC1 C33 H45 SING N N 104 
A1JC1 C33 H46 SING N N 105 
A1JC1 C34 H47 SING N N 106 
A1JC1 C34 H48 SING N N 107 
A1JC1 C35 H49 SING N N 108 
A1JC1 C35 H50 SING N N 109 
A1JC1 C36 H51 SING N N 110 
A1JC1 C36 H52 SING N N 111 
A1JC1 C37 H53 SING N N 112 
A1JC1 C37 H54 SING N N 113 
A1JC1 C38 H56 SING N N 114 
A1JC1 C38 H55 SING N N 115 
A1JC1 C39 H58 SING N N 116 
A1JC1 C39 H57 SING N N 117 
A1JC1 C40 H60 SING N N 118 
A1JC1 C40 H59 SING N N 119 
A1JC1 C41 H62 SING N N 120 
A1JC1 C41 H61 SING N N 121 
A1JC1 C42 H64 SING N N 122 
A1JC1 C42 H63 SING N N 123 
A1JC1 C43 H66 SING N N 124 
A1JC1 C43 H67 SING N N 125 
A1JC1 C43 CL1 SING N N 126 
# 
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 
A1JC1 InChI            InChI                1.06  "InChI=1S/C43H66ClN5O8/c1-53-40-14-8-7-13-36(40)37(45)31-41(50)49-32-35(34-11-5-4-6-12-34)30-39(49)43(52)48-38(29-33-15-18-46-19-16-33)42(51)47-20-22-55-24-26-57-28-27-56-25-23-54-21-10-3-2-9-17-44/h7-8,13-16,18-19,34-35,37-39H,2-6,9-12,17,20-32,45H2,1H3,(H,47,51)(H,48,52)/t35-,37+,38-,39+/m1/s1" 
A1JC1 InChIKey         InChI                1.06  NRBOBAOLCBJHID-ZACWFTDDSA-N                                                                                                                                                                                                                                                                               
A1JC1 SMILES_CANONICAL CACTVS               3.385 "COc1ccccc1[C@@H](N)CC(=O)N2C[C@@H](C[C@H]2C(=O)N[C@H](Cc3ccncc3)C(=O)NCCOCCOCCOCCOCCCCCCCl)C4CCCCC4"                                                                                                                                                                                                     
A1JC1 SMILES           CACTVS               3.385 "COc1ccccc1[CH](N)CC(=O)N2C[CH](C[CH]2C(=O)N[CH](Cc3ccncc3)C(=O)NCCOCCOCCOCCOCCCCCCCl)C4CCCCC4"                                                                                                                                                                                                           
A1JC1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccccc1[C@H](CC(=O)N2C[C@@H](C[C@H]2C(=O)N[C@H](Cc3ccncc3)C(=O)NCCOCCOCCOCCOCCCCCCCl)C4CCCCC4)N"                                                                                                                                                                                                      
A1JC1 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccccc1C(CC(=O)N2CC(CC2C(=O)NC(Cc3ccncc3)C(=O)NCCOCCOCCOCCOCCCCCCCl)C4CCCCC4)N"                                                                                                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1JC1 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{S},4~{S})-1-[(3~{S})-3-azanyl-3-(2-methoxyphenyl)propanoyl]-~{N}-[(2~{R})-1-[2-[2-[2-[2-(6-chloranylhexoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]-4-cyclohexyl-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 
A1JC1 "Create component" 2025-05-09 PDBE 
A1JC1 "Modify PCM"       2025-05-09 PDBE 
A1JC1 "Initial release"  2025-10-08 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1JC1 
_pdbx_chem_comp_pcm.modified_residue_id                ASP 
_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               C43 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OD1 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
