data_A1JK1
# 
_chem_comp.id                                    A1JK1 
_chem_comp.name                                  "2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-~{N}-[5-[[3-(1~{H}-1,2,3-triazol-4-ylmethoxy)phenyl]methyl]-1,3-thiazol-2-yl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H21 N7 O2 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                        467.567 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JK1 
_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        9S21 
_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 
A1JK1 C17 C1  C 0 1 Y N N N N N -0.773 20.235 7.111  1.538   2.388  1.117  C17 A1JK1 1  
A1JK1 C20 C2  C 0 1 Y N N N N N 0.971  17.663 5.127  4.014   2.979  -0.947 C20 A1JK1 2  
A1JK1 C22 C3  C 0 1 Y N N N N N 2.744  16.576 6.335  5.590   1.286  -1.567 C22 A1JK1 3  
A1JK1 C18 C4  C 0 1 N N N N N N -0.821 18.998 6.297  2.910   2.983  1.299  C18 A1JK1 4  
A1JK1 C16 C5  C 0 1 Y N N N N N -0.463 21.481 6.668  1.069   1.296  1.725  C16 A1JK1 5  
A1JK1 C11 C6  C 0 1 N N N N N N 0.405  26.073 8.284  -8.385  0.978  -2.302 C11 A1JK1 6  
A1JK1 C3  C7  C 0 1 N N N N N N -0.866 23.562 12.192 -4.217  0.336  0.050  C3  A1JK1 7  
A1JK1 C8  C8  C 0 1 N N N N N N 4.173  27.372 11.371 -9.587  -3.178 0.248  C8  A1JK1 8  
A1JK1 C2  C9  C 0 1 N N N N N N -1.128 22.493 11.148 -2.806  0.530  0.544  C2  A1JK1 9  
A1JK1 C10 C10 C 0 1 Y N N N N N 1.163  25.979 9.575  -8.039  -0.119 -1.328 C10 A1JK1 10 
A1JK1 N13 N1  N 0 1 N N N N N N -0.832 22.863 9.862  -2.073  1.568  0.096  N13 A1JK1 11 
A1JK1 C9  C11 C 0 1 Y N N N N N 2.281  26.749 9.825  -8.968  -1.100 -1.019 C9  A1JK1 12 
A1JK1 C14 C12 C 0 1 Y N N N N N -0.775 22.018 8.770  -0.772  1.748  0.551  C14 A1JK1 13 
A1JK1 C19 C13 C 0 1 Y N N N N N 0.443  18.165 6.307  3.855   2.383  0.290  C19 A1JK1 14 
A1JK1 C21 C14 C 0 1 Y N N N N N 2.111  16.876 5.142  4.881   2.431  -1.875 C21 A1JK1 15 
A1JK1 C23 C15 C 0 1 Y N N N N N 2.220  17.078 7.516  5.433   0.686  -0.326 C23 A1JK1 16 
A1JK1 C25 C16 C 0 1 N N N N N N 4.038  16.065 8.714  7.007   -0.952 -1.026 C25 A1JK1 17 
A1JK1 C26 C17 C 0 1 Y N N N N N 3.723  14.685 9.167  7.688   -2.195 -0.513 C26 A1JK1 18 
A1JK1 C27 C18 C 0 1 Y N N N N N 3.864  13.494 8.524  7.517   -2.769 0.701  C27 A1JK1 19 
A1JK1 C31 C19 C 0 1 Y N N N N N 1.078  17.867 7.508  4.562   1.238  0.603  C31 A1JK1 20 
A1JK1 C5  C20 C 0 1 Y N N N N N 1.444  24.980 11.593 -6.533  -1.121 0.095  C5  A1JK1 21 
A1JK1 C7  C21 C 0 1 Y N N N N N 2.955  26.572 11.020 -8.609  -2.092 -0.118 C7  A1JK1 22 
A1JK1 N12 N2  N 0 1 Y N N N N N 0.724  25.074 10.468 -6.844  -0.159 -0.763 N12 A1JK1 23 
A1JK1 N15 N3  N 0 1 Y N N N N N -0.461 22.496 7.594  -0.170  0.978  1.403  N15 A1JK1 24 
A1JK1 N28 N4  N 0 1 Y N N N N N 3.424  12.560 9.373  8.325   -3.854 0.721  N28 A1JK1 25 
A1JK1 N29 N5  N 0 1 Y N N N N N 3.015  13.127 10.521 8.939   -3.922 -0.408 N29 A1JK1 26 
A1JK1 N30 N6  N 0 1 Y N N N N N 3.200  14.427 10.390 8.576   -2.950 -1.169 N30 A1JK1 27 
A1JK1 N6  N7  N 0 1 Y N N N N N 2.537  25.674 11.927 -7.400  -2.071 0.416  N6  A1JK1 28 
A1JK1 O1  O1  O 0 1 N N N N N N -1.614 21.405 11.442 -2.331  -0.247 1.344  O1  A1JK1 29 
A1JK1 O24 O2  O 0 1 N N N N N N 2.833  16.828 8.718  6.129   -0.440 -0.022 O24 A1JK1 30 
A1JK1 S32 S1  S 0 1 Y N N N N N -1.091 20.309 8.814  0.268   3.016  0.069  S32 A1JK1 31 
A1JK1 S4  S2  S 0 1 N N N N N N 0.842  23.827 12.771 -4.932  -1.133 0.830  S4  A1JK1 32 
A1JK1 H1  H1  H 0 1 N N N N N N 0.489  17.888 4.187  3.457   3.871  -1.191 H1  A1JK1 33 
A1JK1 H2  H2  H 0 1 N N N N N N 3.632  15.961 6.346  6.267   0.859  -2.292 H2  A1JK1 34 
A1JK1 H3  H3  H 0 1 N N N N N N -1.030 19.285 5.256  2.861   4.062  1.154  H3  A1JK1 35 
A1JK1 H4  H4  H 0 1 N N N N N N -1.642 18.373 6.677  3.269   2.767  2.306  H4  A1JK1 36 
A1JK1 H5  H5  H 0 1 N N N N N N -0.228 21.666 5.630  1.657   0.720  2.424  H5  A1JK1 37 
A1JK1 H6  H6  H 0 1 N N N N N N -0.422 25.348 8.290  -8.820  1.819  -1.762 H6  A1JK1 38 
A1JK1 H7  H7  H 0 1 N N N N N N 0.001  27.090 8.170  -7.481  1.305  -2.817 H7  A1JK1 39 
A1JK1 H8  H8  H 0 1 N N N N N N 1.081  25.851 7.445  -9.103  0.604  -3.031 H8  A1JK1 40 
A1JK1 H9  H9  H 0 1 N N N N N N -1.216 24.516 11.772 -4.815  1.210  0.306  H9  A1JK1 41 
A1JK1 H10 H10 H 0 1 N N N N N N -1.470 23.306 13.075 -4.208  0.204  -1.032 H10 A1JK1 42 
A1JK1 H11 H11 H 0 1 N N N N N N 4.536  27.071 12.365 -9.471  -4.017 -0.438 H11 A1JK1 43 
A1JK1 H12 H12 H 0 1 N N N N N N 4.959  27.190 10.623 -9.393  -3.513 1.267  H12 A1JK1 44 
A1JK1 H13 H13 H 0 1 N N N N N N 3.918  28.442 11.383 -10.603 -2.791 0.180  H13 A1JK1 45 
A1JK1 H14 H14 H 0 1 N N N N N N -0.640 23.831 9.699  -2.453  2.190  -0.544 H14 A1JK1 46 
A1JK1 H15 H15 H 0 1 N N N N N N 2.623  27.475 9.102  -9.949  -1.093 -1.470 H15 A1JK1 47 
A1JK1 H16 H16 H 0 1 N N N N N N 2.509  16.493 4.214  5.003   2.898  -2.841 H16 A1JK1 48 
A1JK1 H17 H17 H 0 1 N N N N N N 4.455  16.036 7.697  7.757   -0.201 -1.270 H17 A1JK1 49 
A1JK1 H18 H18 H 0 1 N N N N N N 4.769  16.522 9.397  6.432   -1.196 -1.920 H18 A1JK1 50 
A1JK1 H19 H19 H 0 1 N N N N N N 4.253  13.335 7.529  6.867   -2.430 1.493  H19 A1JK1 51 
A1JK1 H20 H20 H 0 1 N N N N N N 0.682  18.250 8.437  4.438   0.773  1.569  H20 A1JK1 52 
A1JK1 H21 H21 H 0 1 N N N N N N 3.402  11.579 9.181  8.425   -4.474 1.460  H21 A1JK1 53 
# 
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 
A1JK1 C20 C21 DOUB Y N 1  
A1JK1 C20 C19 SING Y N 2  
A1JK1 C21 C22 SING Y N 3  
A1JK1 C18 C19 SING N N 4  
A1JK1 C18 C17 SING N N 5  
A1JK1 C19 C31 DOUB Y N 6  
A1JK1 C22 C23 DOUB Y N 7  
A1JK1 C16 C17 DOUB Y N 8  
A1JK1 C16 N15 SING Y N 9  
A1JK1 C17 S32 SING Y N 10 
A1JK1 C31 C23 SING Y N 11 
A1JK1 C23 O24 SING N N 12 
A1JK1 N15 C14 DOUB Y N 13 
A1JK1 C11 C10 SING N N 14 
A1JK1 C27 C26 DOUB Y N 15 
A1JK1 C27 N28 SING Y N 16 
A1JK1 C25 O24 SING N N 17 
A1JK1 C25 C26 SING N N 18 
A1JK1 C14 S32 SING Y N 19 
A1JK1 C14 N13 SING N N 20 
A1JK1 C26 N30 SING Y N 21 
A1JK1 N28 N29 SING Y N 22 
A1JK1 C10 C9  DOUB Y N 23 
A1JK1 C10 N12 SING Y N 24 
A1JK1 C9  C7  SING Y N 25 
A1JK1 N13 C2  SING N N 26 
A1JK1 N30 N29 DOUB Y N 27 
A1JK1 N12 C5  DOUB Y N 28 
A1JK1 C7  C8  SING N N 29 
A1JK1 C7  N6  DOUB Y N 30 
A1JK1 C2  O1  DOUB N N 31 
A1JK1 C2  C3  SING N N 32 
A1JK1 C5  N6  SING Y N 33 
A1JK1 C5  S4  SING N N 34 
A1JK1 C3  S4  SING N N 35 
A1JK1 C20 H1  SING N N 36 
A1JK1 C22 H2  SING N N 37 
A1JK1 C18 H3  SING N N 38 
A1JK1 C18 H4  SING N N 39 
A1JK1 C16 H5  SING N N 40 
A1JK1 C11 H6  SING N N 41 
A1JK1 C11 H7  SING N N 42 
A1JK1 C11 H8  SING N N 43 
A1JK1 C3  H9  SING N N 44 
A1JK1 C3  H10 SING N N 45 
A1JK1 C8  H11 SING N N 46 
A1JK1 C8  H12 SING N N 47 
A1JK1 C8  H13 SING N N 48 
A1JK1 N13 H14 SING N N 49 
A1JK1 C9  H15 SING N N 50 
A1JK1 C21 H16 SING N N 51 
A1JK1 C25 H17 SING N N 52 
A1JK1 C25 H18 SING N N 53 
A1JK1 C27 H19 SING N N 54 
A1JK1 C31 H20 SING N N 55 
A1JK1 N28 H21 SING N N 56 
# 
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 
A1JK1 InChI            InChI                1.06  "InChI=1S/C21H21N7O2S2/c1-13-6-14(2)25-21(24-13)31-12-19(29)26-20-22-10-18(32-20)8-15-4-3-5-17(7-15)30-11-16-9-23-28-27-16/h3-7,9-10H,8,11-12H2,1-2H3,(H,22,26,29)(H,23,27,28)" 
A1JK1 InChIKey         InChI                1.06  FCCKWTVUSRPZAA-UHFFFAOYSA-N                                                                                                                                                     
A1JK1 SMILES_CANONICAL CACTVS               3.385 "Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3cccc(OCc4c[nH]nn4)c3)cn2)n1"                                                                                                                        
A1JK1 SMILES           CACTVS               3.385 "Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3cccc(OCc4c[nH]nn4)c3)cn2)n1"                                                                                                                        
A1JK1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc(c3)OCc4c[nH]nn4)C"                                                                                                                        
A1JK1 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc(c3)OCc4c[nH]nn4)C"                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1JK1 
_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~{H}-1,2,3-triazol-4-ylmethoxy)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 
A1JK1 "Create component" 2025-07-21 PDBE 
A1JK1 "Initial release"  2025-11-12 RCSB 
# 
