data_A1JLK
# 
_chem_comp.id                                    A1JLK 
_chem_comp.name                                  "~{N}-[2-chloranyl-4-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]phenyl]-1-methyl-pyrazole-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H25 Cl N6 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-28 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        537.033 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JLK 
_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        9S46 
_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 
A1JLK C1  C1  C  0 1 N N N N N N -9.218  -20.775 -18.244 11.668  -3.191 1.663  C1  A1JLK 1  
A1JLK N1  N1  N  0 1 Y N N N N N -9.683  -19.449 -18.623 10.683  -2.316 1.021  N1  A1JLK 2  
A1JLK C2  C2  C  0 1 Y N N N N N -10.393 -18.583 -17.887 9.408   -2.153 1.409  C2  A1JLK 3  
A1JLK C3  C3  C  0 1 Y N N N N N -10.597 -17.461 -18.668 8.825   -1.249 0.544  C3  A1JLK 4  
A1JLK C4  C4  C  0 1 N N N N N N -11.325 -16.251 -18.269 7.432   -0.768 0.589  C4  A1JLK 5  
A1JLK N2  N2  N  0 1 N N N N N N -11.096 -15.154 -19.043 6.997   0.121  -0.326 N2  A1JLK 6  
A1JLK C5  C5  C  0 1 Y N N N N N -11.852 -13.965 -19.037 5.649   0.504  -0.344 C5  A1JLK 7  
A1JLK C6  C6  C  0 1 Y N N N N N -13.106 -13.938 -19.635 5.018   0.771  -1.553 C6  A1JLK 8  
A1JLK CL  CL1 CL 0 0 N N N N N N -13.719 -15.368 -20.391 5.900   0.630  -3.042 CL  A1JLK 9  
A1JLK C7  C7  C  0 1 Y N N N N N -13.875 -12.791 -19.641 3.689   1.148  -1.570 C7  A1JLK 10 
A1JLK C8  C8  C  0 1 Y N N N N N -13.383 -11.641 -19.032 2.985   1.260  -0.380 C8  A1JLK 11 
A1JLK O1  O1  O  0 1 N N N N N N -14.075 -10.457 -18.987 1.677   1.632  -0.396 O1  A1JLK 12 
A1JLK C9  C9  C  0 1 N N N N N N -15.330 -10.366 -19.667 1.013   1.727  0.865  C9  A1JLK 13 
A1JLK C10 C10 C  0 1 Y N N N N N -15.740 -8.924  -19.715 -0.417  2.148  0.650  C10 A1JLK 14 
A1JLK C11 C11 C  0 1 Y N N N N N -15.771 -8.157  -18.554 -1.397  1.193  0.467  C11 A1JLK 15 
A1JLK C12 C12 C  0 1 Y N N N N N -16.159 -6.824  -18.595 -2.716  1.582  0.269  C12 A1JLK 16 
A1JLK N3  N3  N  0 1 N N N N N N -16.193 -5.982  -17.458 -3.711  0.616  0.084  N3  A1JLK 17 
A1JLK C13 C13 C  0 1 N N N N N N -16.477 -6.305  -16.181 -4.990  0.895  0.407  C13 A1JLK 18 
A1JLK C14 C14 C  0 1 N N N N N N -16.445 -5.129  -15.233 -6.081  -0.093 0.087  C14 A1JLK 19 
A1JLK S1  S1  S  0 1 N N N N N N -14.807 -4.769  -14.583 -7.673  0.566  0.641  S1  A1JLK 20 
A1JLK C15 C15 C  0 1 Y N N N N N -14.060 -3.799  -15.848 -8.736  -0.754 0.156  C15 A1JLK 21 
A1JLK N4  N4  N  0 1 Y N N N N N -12.902 -3.227  -15.491 -10.036 -0.658 0.394  N4  A1JLK 22 
A1JLK C16 C16 C  0 1 Y N N N N N -12.308 -2.483  -16.437 -10.861 -1.630 0.043  C16 A1JLK 23 
A1JLK C17 C17 C  0 1 N N N N N N -11.003 -1.841  -16.072 -12.339 -1.513 0.316  C17 A1JLK 24 
A1JLK C18 C18 C  0 1 Y N N N N N -12.879 -2.332  -17.683 -10.350 -2.758 -0.581 C18 A1JLK 25 
A1JLK C19 C19 C  0 1 Y N N N N N -14.078 -2.957  -17.952 -8.986  -2.826 -0.814 C19 A1JLK 26 
A1JLK C20 C20 C  0 1 N N N N N N -14.750 -2.856  -19.289 -8.386  -4.033 -1.488 C20 A1JLK 27 
A1JLK N5  N5  N  0 1 Y N N N N N -14.694 -3.708  -17.024 -8.217  -1.816 -0.442 N5  A1JLK 28 
A1JLK O2  O2  O  0 1 N N N N N N -16.746 -7.434  -15.800 -5.262  1.942  0.956  O2  A1JLK 29 
A1JLK C21 C21 C  0 1 Y N N N N N -16.502 -6.251  -19.812 -3.044  2.931  0.255  C21 A1JLK 30 
A1JLK C22 C22 C  0 1 Y N N N N N -16.472 -7.012  -20.965 -2.059  3.882  0.439  C22 A1JLK 31 
A1JLK C23 C23 C  0 1 Y N N N N N -16.091 -8.337  -20.917 -0.748  3.491  0.641  C23 A1JLK 32 
A1JLK C24 C24 C  0 1 Y N N N N N -12.136 -11.655 -18.430 3.614   0.993  0.827  C24 A1JLK 33 
A1JLK C25 C25 C  0 1 Y N N N N N -11.375 -12.809 -18.433 4.941   0.611  0.845  C25 A1JLK 34 
A1JLK O3  O3  O  0 1 N N N N N N -12.079 -16.239 -17.304 6.676   -1.174 1.451  O3  A1JLK 35 
A1JLK C26 C26 C  0 1 Y N N N N N -9.968  -17.756 -19.883 9.814   -0.870 -0.391 C26 A1JLK 36 
A1JLK N6  N6  N  0 1 Y N N N N N -9.418  -18.955 -19.847 10.914  -1.505 -0.095 N6  A1JLK 37 
A1JLK H1  H1  H  0 1 N N N N N N -8.668  -21.225 -19.084 11.627  -4.180 1.207  H1  A1JLK 38 
A1JLK H2  H2  H  0 1 N N N N N N -8.553  -20.695 -17.371 12.666  -2.772 1.532  H2  A1JLK 39 
A1JLK H3  H3  H  0 1 N N N N N N -10.081 -21.407 -17.990 11.444  -3.271 2.726  H3  A1JLK 40 
A1JLK H4  H4  H  0 1 N N N N N N -10.740 -18.733 -16.875 8.927   -2.641 2.244  H4  A1JLK 41 
A1JLK H5  H5  H  0 1 N N N N N N -10.321 -15.196 -19.673 7.616   0.495  -0.971 H5  A1JLK 42 
A1JLK H6  H6  H  0 1 N N N N N N -14.847 -12.787 -20.113 3.198   1.356  -2.509 H6  A1JLK 43 
A1JLK H7  H7  H  0 1 N N N N N N -16.089 -10.950 -19.126 1.036   0.757  1.362  H7  A1JLK 44 
A1JLK H8  H8  H  0 1 N N N N N N -15.227 -10.757 -20.690 1.520   2.466  1.487  H8  A1JLK 45 
A1JLK H9  H9  H  0 1 N N N N N N -15.490 -8.603  -17.611 -1.139  0.144  0.478  H9  A1JLK 46 
A1JLK H10 H10 H  0 1 N N N N N N -15.978 -5.020  -17.624 -3.482  -0.254 -0.277 H10 A1JLK 47 
A1JLK H11 H11 H  0 1 N N N N N N -16.809 -4.240  -15.770 -6.113  -0.264 -0.989 H11 A1JLK 48 
A1JLK H12 H12 H  0 1 N N N N N N -17.114 -5.346  -14.387 -5.880  -1.035 0.599  H12 A1JLK 49 
A1JLK H13 H13 H  0 1 N N N N N N -10.742 -2.103  -15.036 -12.829 -1.040 -0.535 H13 A1JLK 50 
A1JLK H14 H14 H  0 1 N N N N N N -10.215 -2.200  -16.751 -12.759 -2.507 0.471  H14 A1JLK 51 
A1JLK H15 H15 H  0 1 N N N N N N -11.094 -0.748  -16.161 -12.496 -0.908 1.209  H15 A1JLK 52 
A1JLK H16 H16 H  0 1 N N N N N N -12.393 -1.732  -18.438 -11.002 -3.567 -0.877 H16 A1JLK 53 
A1JLK H17 H17 H  0 1 N N N N N N -15.679 -3.445  -19.278 -8.376  -3.879 -2.567 H17 A1JLK 54 
A1JLK H18 H18 H  0 1 N N N N N N -14.986 -1.803  -19.502 -7.366  -4.179 -1.133 H18 A1JLK 55 
A1JLK H19 H19 H  0 1 N N N N N N -14.078 -3.246  -20.067 -8.983  -4.914 -1.253 H19 A1JLK 56 
A1JLK H20 H20 H  0 1 N N N N N N -16.792 -5.212  -19.858 -4.069  3.236  0.101  H20 A1JLK 57 
A1JLK H21 H21 H  0 1 N N N N N N -16.748 -6.567  -21.909 -2.315  4.931  0.432  H21 A1JLK 58 
A1JLK H22 H22 H  0 1 N N N N N N -16.067 -8.921  -21.825 0.020   4.237  0.785  H22 A1JLK 59 
A1JLK H23 H23 H  0 1 N N N N N N -11.757 -10.761 -17.957 3.065   1.081  1.753  H23 A1JLK 60 
A1JLK H24 H24 H  0 1 N N N N N N -10.403 -12.812 -17.962 5.430   0.400  1.785  H24 A1JLK 61 
A1JLK H25 H25 H  0 1 N N N N N N -9.937  -17.092 -20.734 9.683   -0.171 -1.204 H25 A1JLK 62 
# 
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 
A1JLK C22 C23 DOUB Y N 1  
A1JLK C22 C21 SING Y N 2  
A1JLK C23 C10 SING Y N 3  
A1JLK CL  C6  SING N N 4  
A1JLK C26 N6  DOUB Y N 5  
A1JLK C26 C3  SING Y N 6  
A1JLK N6  N1  SING Y N 7  
A1JLK C21 C12 DOUB Y N 8  
A1JLK C10 C9  SING N N 9  
A1JLK C10 C11 DOUB Y N 10 
A1JLK C9  O1  SING N N 11 
A1JLK C7  C6  DOUB Y N 12 
A1JLK C7  C8  SING Y N 13 
A1JLK C6  C5  SING Y N 14 
A1JLK C20 C19 SING N N 15 
A1JLK N2  C5  SING N N 16 
A1JLK N2  C4  SING N N 17 
A1JLK C5  C25 DOUB Y N 18 
A1JLK C8  O1  SING N N 19 
A1JLK C8  C24 DOUB Y N 20 
A1JLK C3  C4  SING N N 21 
A1JLK C3  C2  DOUB Y N 22 
A1JLK N1  C1  SING N N 23 
A1JLK N1  C2  SING Y N 24 
A1JLK C12 C11 SING Y N 25 
A1JLK C12 N3  SING N N 26 
A1JLK C25 C24 SING Y N 27 
A1JLK C4  O3  DOUB N N 28 
A1JLK C19 C18 SING Y N 29 
A1JLK C19 N5  DOUB Y N 30 
A1JLK C18 C16 DOUB Y N 31 
A1JLK N3  C13 SING N N 32 
A1JLK N5  C15 SING Y N 33 
A1JLK C16 C17 SING N N 34 
A1JLK C16 N4  SING Y N 35 
A1JLK C13 O2  DOUB N N 36 
A1JLK C13 C14 SING N N 37 
A1JLK C15 N4  DOUB Y N 38 
A1JLK C15 S1  SING N N 39 
A1JLK C14 S1  SING N N 40 
A1JLK C1  H1  SING N N 41 
A1JLK C1  H2  SING N N 42 
A1JLK C1  H3  SING N N 43 
A1JLK C2  H4  SING N N 44 
A1JLK N2  H5  SING N N 45 
A1JLK C7  H6  SING N N 46 
A1JLK C9  H7  SING N N 47 
A1JLK C9  H8  SING N N 48 
A1JLK C11 H9  SING N N 49 
A1JLK N3  H10 SING N N 50 
A1JLK C14 H11 SING N N 51 
A1JLK C14 H12 SING N N 52 
A1JLK C17 H13 SING N N 53 
A1JLK C17 H14 SING N N 54 
A1JLK C17 H15 SING N N 55 
A1JLK C18 H16 SING N N 56 
A1JLK C20 H17 SING N N 57 
A1JLK C20 H18 SING N N 58 
A1JLK C20 H19 SING N N 59 
A1JLK C21 H20 SING N N 60 
A1JLK C22 H21 SING N N 61 
A1JLK C23 H22 SING N N 62 
A1JLK C24 H23 SING N N 63 
A1JLK C25 H24 SING N N 64 
A1JLK C26 H25 SING N N 65 
# 
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 
A1JLK InChI            InChI                1.06  "InChI=1S/C26H25ClN6O3S/c1-16-9-17(2)30-26(29-16)37-15-24(34)31-20-6-4-5-18(10-20)14-36-21-7-8-23(22(27)11-21)32-25(35)19-12-28-33(3)13-19/h4-13H,14-15H2,1-3H3,(H,31,34)(H,32,35)" 
A1JLK InChIKey         InChI                1.06  QNZYMVMEVWRUCW-UHFFFAOYSA-N                                                                                                                                                         
A1JLK SMILES_CANONICAL CACTVS               3.385 "Cn1cc(cn1)C(=O)Nc2ccc(OCc3cccc(NC(=O)CSc4nc(C)cc(C)n4)c3)cc2Cl"                                                                                                                    
A1JLK SMILES           CACTVS               3.385 "Cn1cc(cn1)C(=O)Nc2ccc(OCc3cccc(NC(=O)CSc4nc(C)cc(C)n4)c3)cc2Cl"                                                                                                                    
A1JLK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(n1)SCC(=O)Nc2cccc(c2)COc3ccc(c(c3)Cl)NC(=O)c4cnn(c4)C)C"                                                                                                                  
A1JLK SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(n1)SCC(=O)Nc2cccc(c2)COc3ccc(c(c3)Cl)NC(=O)c4cnn(c4)C)C"                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1JLK 
_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        "~{N}-[2-chloranyl-4-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]phenyl]-1-methyl-pyrazole-4-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 
A1JLK "Create component" 2025-07-28 PDBE 
A1JLK "Initial release"  2025-08-20 RCSB 
# 
