data_A1JK0
# 
_chem_comp.id                                    A1JK0 
_chem_comp.name                                  "2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-~{N}-[5-[[3-[[1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H38 N8 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-21 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        686.847 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JK0 
_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        9S20 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JK0 C10 C1  C 0 1 N N N N N N -0.444 22.412 11.009 7.738   -0.643 -0.463 C10 A1JK0 1  
A1JK0 C12 C2  C 0 1 Y N N N N N -0.081 22.033 8.624  5.635   -1.543 -1.087 C12 A1JK0 2  
A1JK0 C7  C3  C 0 1 Y N N N N N 2.312  24.595 11.583 11.161  1.472  0.330  C7  A1JK0 3  
A1JK0 C4  C4  C 0 1 Y N N N N N 2.216  25.689 9.600  11.288  3.680  -0.310 C4  A1JK0 4  
A1JK0 C2  C5  C 0 1 Y N N N N N 4.033  25.993 11.100 13.106  2.610  0.800  C2  A1JK0 5  
A1JK0 C1  C6  C 0 1 N N N N N N 5.339  26.607 11.510 14.496  2.635  1.380  C1  A1JK0 6  
A1JK0 C14 C7  C 0 1 Y N N N N N 0.221  21.566 6.500  4.905   -3.624 -0.760 C14 A1JK0 7  
A1JK0 C15 C8  C 0 1 Y N N N N N -0.264 20.352 6.869  3.808   -3.169 -1.368 C15 A1JK0 8  
A1JK0 C16 C9  C 0 1 N N N N N N -0.440 19.131 6.029  2.561   -3.965 -1.656 C16 A1JK0 9  
A1JK0 C17 C10 C 0 1 Y N N N N N 0.765  18.218 5.958  1.608   -3.844 -0.494 C17 A1JK0 10 
A1JK0 C18 C11 C 0 1 Y N N N N N 1.150  17.633 4.757  1.673   -4.750 0.549  C18 A1JK0 11 
A1JK0 C19 C12 C 0 1 Y N N N N N 2.256  16.800 4.696  0.801   -4.642 1.616  C19 A1JK0 12 
A1JK0 C20 C13 C 0 1 Y N N N N N 2.999  16.534 5.835  -0.138  -3.629 1.643  C20 A1JK0 13 
A1JK0 C21 C14 C 0 1 Y N N N N N 2.619  17.116 7.035  -0.205  -2.720 0.598  C21 A1JK0 14 
A1JK0 C23 C15 C 0 1 N N N N N N 4.221  15.856 8.321  -1.998  -1.671 1.754  C23 A1JK0 15 
A1JK0 C24 C16 C 0 1 Y N N N N N 3.496  14.596 8.649  -2.946  -0.509 1.607  C24 A1JK0 16 
A1JK0 C25 C17 C 0 1 Y N N N N N 3.038  13.608 7.826  -3.001  0.366  0.575  C25 A1JK0 17 
A1JK0 C27 C18 C 0 1 N N N N N N 1.926  11.381 8.317  -4.426  2.361  0.038  C27 A1JK0 18 
A1JK0 C28 C19 C 0 1 Y N N N N N 0.551  11.194 8.911  -5.903  2.248  -0.240 C28 A1JK0 19 
A1JK0 C29 C20 C 0 1 Y N N N N N -0.485 12.029 8.538  -6.344  1.554  -1.352 C29 A1JK0 20 
A1JK0 C3  C21 C 0 1 Y N N N N N 3.422  26.298 9.897  12.570  3.745  0.211  C3  A1JK0 21 
A1JK0 C30 C22 C 0 1 Y N N N N N -1.750 11.881 9.074  -7.697  1.448  -1.609 C30 A1JK0 22 
A1JK0 C31 C23 C 0 1 Y N N N N N -1.990 10.881 9.997  -8.613  2.039  -0.751 C31 A1JK0 23 
A1JK0 C33 C24 C 0 1 N N N N N N -4.285 11.356 9.486  -10.830 2.570  -0.076 C33 A1JK0 24 
A1JK0 C34 C25 C 0 1 N N N N N N -5.481 11.757 10.290 -12.277 2.348  -0.520 C34 A1JK0 25 
A1JK0 C36 C26 C 0 1 N N N N N N -5.901 9.536  11.327 -12.591 0.445  0.945  C36 A1JK0 26 
A1JK0 C37 C27 C 0 1 N N N N N N -6.929 8.445  11.494 -12.871 -1.060 0.970  C37 A1JK0 27 
A1JK0 C39 C28 C 0 1 N N N N N N -8.691 9.954  11.250 -14.158 -0.874 -1.042 C39 A1JK0 28 
A1JK0 C40 C29 C 0 1 N N N N N N -7.745 11.114 11.071 -13.891 0.633  -1.087 C40 A1JK0 29 
A1JK0 C41 C30 C 0 1 Y N N N N N -0.966 10.034 10.387 -8.168  2.735  0.364  C41 A1JK0 30 
A1JK0 C42 C31 C 0 1 Y N N N N N 0.296  10.195 9.842  -6.814  2.833  0.619  C42 A1JK0 31 
A1JK0 C45 C32 C 0 1 Y N N N N N 1.511  17.952 7.102  0.675   -2.826 -0.469 C45 A1JK0 32 
A1JK0 C5  C33 C 0 1 N N N N N N 1.484  25.964 8.321  10.665  4.889  -0.960 C5  A1JK0 33 
A1JK0 C9  C34 C 0 1 N N N N N N -0.152 23.403 12.120 8.708   0.509  -0.409 C9  A1JK0 34 
A1JK0 N11 N1  N 0 1 N N N N N N -0.052 22.816 9.766  6.528   -0.479 -1.032 N11 A1JK0 35 
A1JK0 N13 N2  N 0 1 Y N N N N N 0.330  22.524 7.483  5.867   -2.731 -0.623 N13 A1JK0 36 
A1JK0 N26 N3  N 0 1 Y N N N N N 2.506  12.687 8.648  -3.997  1.233  0.869  N26 A1JK0 37 
A1JK0 N35 N4  N 0 1 N N N N N N -6.459 10.634 10.481 -12.598 0.916  -0.448 N35 A1JK0 38 
A1JK0 N43 N5  N 0 1 Y N N N N N 2.616  13.070 9.930  -4.504  0.896  2.003  N43 A1JK0 39 
A1JK0 N44 N6  N 0 1 Y N N N N N 3.222  14.236 9.929  -3.904  -0.143 2.466  N44 A1JK0 40 
A1JK0 N48 N7  N 0 1 Y N N N N N 3.477  25.128 11.965 12.385  1.502  0.838  N48 A1JK0 41 
A1JK0 N6  N8  N 0 1 Y N N N N N 1.641  24.821 10.451 10.618  2.541  -0.236 N6  A1JK0 42 
A1JK0 O22 O1  O 0 1 N N N N N N 3.279  16.921 8.226  -1.128  -1.723 0.622  O22 A1JK0 43 
A1JK0 O32 O2  O 0 1 N N N N N N -3.305 10.791 10.377 -9.945  1.936  -1.002 O32 A1JK0 44 
A1JK0 O38 O3  O 0 1 N N N N N N -8.121 8.740  10.770 -14.116 -1.319 0.317  O38 A1JK0 45 
A1JK0 O47 O4  O 0 1 N N N N N N -0.996 21.339 11.227 8.049   -1.720 0.001  O47 A1JK0 46 
A1JK0 S46 S1  S 0 1 Y N N N N N -0.622 20.385 8.560  4.070   -1.474 -1.770 S46 A1JK0 47 
A1JK0 S8  S2  S 0 1 N N N N N N 1.582  23.471 12.714 10.236  -0.026 0.401  S8  A1JK0 48 
A1JK0 H1  H1  H 0 1 N N N N N N 5.631  26.223 12.499 15.216  2.360  0.609  H1  A1JK0 49 
A1JK0 H2  H2  H 0 1 N N N N N N 6.113  26.348 10.773 14.720  3.638  1.744  H2  A1JK0 50 
A1JK0 H3  H3  H 0 1 N N N N N N 5.231  27.701 11.559 14.559  1.926  2.205  H3  A1JK0 51 
A1JK0 H4  H4  H 0 1 N N N N N N 0.509  21.771 5.479  4.999   -4.642 -0.410 H4  A1JK0 52 
A1JK0 H5  H5  H 0 1 N N N N N N -0.683 19.454 5.006  2.084   -3.580 -2.557 H5  A1JK0 53 
A1JK0 H6  H6  H 0 1 N N N N N N -1.281 18.553 6.440  2.824   -5.012 -1.803 H6  A1JK0 54 
A1JK0 H7  H7  H 0 1 N N N N N N 0.580  17.830 3.861  2.407   -5.543 0.530  H7  A1JK0 55 
A1JK0 H8  H8  H 0 1 N N N N N N 2.541  16.355 3.754  0.854   -5.351 2.430  H8  A1JK0 56 
A1JK0 H9  H9  H 0 1 N N N N N N 3.860  15.884 5.789  -0.820  -3.546 2.477  H9  A1JK0 57 
A1JK0 H10 H10 H 0 1 N N N N N N 4.746  15.741 7.361  -1.407  -1.544 2.661  H10 A1JK0 58 
A1JK0 H11 H11 H 0 1 N N N N N N 4.951  16.079 9.113  -2.567  -2.598 1.818  H11 A1JK0 59 
A1JK0 H12 H12 H 0 1 N N N N N N 3.091  13.574 6.748  -2.374  0.372  -0.304 H12 A1JK0 60 
A1JK0 H13 H13 H 0 1 N N N N N N 1.853  11.294 7.223  -3.877  2.349  -0.903 H13 A1JK0 61 
A1JK0 H14 H14 H 0 1 N N N N N N 2.588  10.592 8.704  -4.226  3.296  0.563  H14 A1JK0 62 
A1JK0 H15 H15 H 0 1 N N N N N N -0.303 12.811 7.815  -5.630  1.094  -2.019 H15 A1JK0 63 
A1JK0 H16 H16 H 0 1 N N N N N N 3.875  26.994 9.207  13.139  4.662  0.163  H16 A1JK0 64 
A1JK0 H17 H17 H 0 1 N N N N N N -2.548 12.544 8.773  -8.042  0.906  -2.477 H17 A1JK0 65 
A1JK0 H18 H18 H 0 1 N N N N N N -4.577 10.609 8.734  -10.619 3.639  -0.044 H18 A1JK0 66 
A1JK0 H19 H19 H 0 1 N N N N N N -3.864 12.238 8.982  -10.686 2.142  0.916  H19 A1JK0 67 
A1JK0 H20 H20 H 0 1 N N N N N N -5.141 12.098 11.279 -12.948 2.904  0.134  H20 A1JK0 68 
A1JK0 H21 H21 H 0 1 N N N N N N -5.991 12.583 9.772  -12.400 2.696  -1.546 H21 A1JK0 69 
A1JK0 H22 H22 H 0 1 N N N N N N -5.005 9.122  10.842 -13.363 0.968  1.510  H22 A1JK0 70 
A1JK0 H23 H23 H 0 1 N N N N N N -5.631 9.938  12.315 -11.616 0.642  1.391  H23 A1JK0 71 
A1JK0 H24 H24 H 0 1 N N N N N N -7.174 8.344  12.562 -12.071 -1.587 0.450  H24 A1JK0 72 
A1JK0 H25 H25 H 0 1 N N N N N N -6.510 7.498  11.123 -12.922 -1.404 2.003  H25 A1JK0 73 
A1JK0 H26 H26 H 0 1 N N N N N N -9.618 10.159 10.694 -15.141 -1.082 -1.463 H26 A1JK0 74 
A1JK0 H27 H27 H 0 1 N N N N N N -8.922 9.842  12.320 -13.396 -1.396 -1.620 H27 A1JK0 75 
A1JK0 H28 H28 H 0 1 N N N N N N -7.547 11.578 12.049 -13.866 0.967  -2.124 H28 A1JK0 76 
A1JK0 H29 H29 H 0 1 N N N N N N -8.200 11.856 10.399 -14.684 1.159  -0.555 H29 A1JK0 77 
A1JK0 H30 H30 H 0 1 N N N N N N -1.151 9.254  11.111 -8.879  3.196  1.033  H30 A1JK0 78 
A1JK0 H31 H31 H 0 1 N N N N N N 1.095  9.534  10.145 -6.466  3.372  1.489  H31 A1JK0 79 
A1JK0 H32 H32 H 0 1 N N N N N N 1.228  18.397 8.045  0.628   -2.117 -1.282 H32 A1JK0 80 
A1JK0 H33 H33 H 0 1 N N N N N N 0.554  25.378 8.297  10.899  4.891  -2.024 H33 A1JK0 81 
A1JK0 H34 H34 H 0 1 N N N N N N 1.244  27.036 8.259  9.584   4.857  -0.826 H34 A1JK0 82 
A1JK0 H35 H35 H 0 1 N N N N N N 2.118  25.681 7.468  11.063  5.793  -0.499 H35 A1JK0 83 
A1JK0 H36 H36 H 0 1 N N N N N N -0.420 24.405 11.754 8.932   0.843  -1.422 H36 A1JK0 84 
A1JK0 H37 H37 H 0 1 N N N N N N -0.790 23.143 12.977 8.266   1.330  0.155  H37 A1JK0 85 
A1JK0 H38 H38 H 0 1 N N N N N N 0.283  23.753 9.672  6.279   0.382  -1.403 H38 A1JK0 86 
# 
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 
A1JK0 C19 C18 DOUB Y N 1  
A1JK0 C19 C20 SING Y N 2  
A1JK0 C18 C17 SING Y N 3  
A1JK0 C20 C21 DOUB Y N 4  
A1JK0 C17 C16 SING N N 5  
A1JK0 C17 C45 DOUB Y N 6  
A1JK0 C16 C15 SING N N 7  
A1JK0 C14 C15 DOUB Y N 8  
A1JK0 C14 N13 SING Y N 9  
A1JK0 C15 S46 SING Y N 10 
A1JK0 C21 C45 SING Y N 11 
A1JK0 C21 O22 SING N N 12 
A1JK0 N13 C12 DOUB Y N 13 
A1JK0 C25 N26 SING Y N 14 
A1JK0 C25 C24 DOUB Y N 15 
A1JK0 O22 C23 SING N N 16 
A1JK0 C27 N26 SING N N 17 
A1JK0 C27 C28 SING N N 18 
A1JK0 C5  C4  SING N N 19 
A1JK0 C23 C24 SING N N 20 
A1JK0 C29 C28 DOUB Y N 21 
A1JK0 C29 C30 SING Y N 22 
A1JK0 S46 C12 SING Y N 23 
A1JK0 C12 N11 SING N N 24 
A1JK0 N26 N43 SING Y N 25 
A1JK0 C24 N44 SING Y N 26 
A1JK0 C28 C42 SING Y N 27 
A1JK0 C30 C31 DOUB Y N 28 
A1JK0 C33 C34 SING N N 29 
A1JK0 C33 O32 SING N N 30 
A1JK0 C4  C3  DOUB Y N 31 
A1JK0 C4  N6  SING Y N 32 
A1JK0 N11 C10 SING N N 33 
A1JK0 C42 C41 DOUB Y N 34 
A1JK0 C3  C2  SING Y N 35 
A1JK0 N44 N43 DOUB Y N 36 
A1JK0 C31 O32 SING N N 37 
A1JK0 C31 C41 SING Y N 38 
A1JK0 C34 N35 SING N N 39 
A1JK0 N6  C7  DOUB Y N 40 
A1JK0 N35 C40 SING N N 41 
A1JK0 N35 C36 SING N N 42 
A1JK0 O38 C39 SING N N 43 
A1JK0 O38 C37 SING N N 44 
A1JK0 C10 O47 DOUB N N 45 
A1JK0 C10 C9  SING N N 46 
A1JK0 C40 C39 SING N N 47 
A1JK0 C2  C1  SING N N 48 
A1JK0 C2  N48 DOUB Y N 49 
A1JK0 C36 C37 SING N N 50 
A1JK0 C7  N48 SING Y N 51 
A1JK0 C7  S8  SING N N 52 
A1JK0 C9  S8  SING N N 53 
A1JK0 C1  H1  SING N N 54 
A1JK0 C1  H2  SING N N 55 
A1JK0 C1  H3  SING N N 56 
A1JK0 C14 H4  SING N N 57 
A1JK0 C16 H5  SING N N 58 
A1JK0 C16 H6  SING N N 59 
A1JK0 C18 H7  SING N N 60 
A1JK0 C19 H8  SING N N 61 
A1JK0 C20 H9  SING N N 62 
A1JK0 C23 H10 SING N N 63 
A1JK0 C23 H11 SING N N 64 
A1JK0 C25 H12 SING N N 65 
A1JK0 C27 H13 SING N N 66 
A1JK0 C27 H14 SING N N 67 
A1JK0 C29 H15 SING N N 68 
A1JK0 C3  H16 SING N N 69 
A1JK0 C30 H17 SING N N 70 
A1JK0 C33 H18 SING N N 71 
A1JK0 C33 H19 SING N N 72 
A1JK0 C34 H20 SING N N 73 
A1JK0 C34 H21 SING N N 74 
A1JK0 C36 H22 SING N N 75 
A1JK0 C36 H23 SING N N 76 
A1JK0 C37 H24 SING N N 77 
A1JK0 C37 H25 SING N N 78 
A1JK0 C39 H26 SING N N 79 
A1JK0 C39 H27 SING N N 80 
A1JK0 C40 H28 SING N N 81 
A1JK0 C40 H29 SING N N 82 
A1JK0 C41 H30 SING N N 83 
A1JK0 C42 H31 SING N N 84 
A1JK0 C45 H32 SING N N 85 
A1JK0 C5  H33 SING N N 86 
A1JK0 C5  H34 SING N N 87 
A1JK0 C5  H35 SING N N 88 
A1JK0 C9  H36 SING N N 89 
A1JK0 C9  H37 SING N N 90 
A1JK0 N11 H38 SING N N 91 
# 
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 
A1JK0 InChI            InChI                1.06  "InChI=1S/C34H38N8O4S2/c1-24-16-25(2)37-34(36-24)47-23-32(43)38-33-35-19-31(48-33)18-27-4-3-5-30(17-27)46-22-28-21-42(40-39-28)20-26-6-8-29(9-7-26)45-15-12-41-10-13-44-14-11-41/h3-9,16-17,19,21H,10-15,18,20,22-23H2,1-2H3,(H,35,38,43)" 
A1JK0 InChIKey         InChI                1.06  CTNBHQJETORMIL-UHFFFAOYSA-N                                                                                                                                                                                                                
A1JK0 SMILES_CANONICAL CACTVS               3.385 "Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3cccc(OCc4cn(Cc5ccc(OCCN6CCOCC6)cc5)nn4)c3)cn2)n1"                                                                                                                                                              
A1JK0 SMILES           CACTVS               3.385 "Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3cccc(OCc4cn(Cc5ccc(OCCN6CCOCC6)cc5)nn4)c3)cn2)n1"                                                                                                                                                              
A1JK0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc(c3)OCc4cn(nn4)Cc5ccc(cc5)OCCN6CCOCC6)C"                                                                                                                                                              
A1JK0 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc(c3)OCc4cn(nn4)Cc5ccc(cc5)OCCN6CCOCC6)C"                                                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1JK0 
_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-(4,6-dimethylpyrimidin-2-yl)sulfanyl-~{N}-[5-[[3-[[1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JK0 "Create component" 2025-07-21 PDBE 
A1JK0 "Initial release"  2025-11-12 RCSB 
# 
