data_A1EEX
# 
_chem_comp.id                                    A1EEX 
_chem_comp.name                                  "~{N}-[5-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1~{H}-indazol-3-yl]-2-fluoranyl-6-(propanoylamino)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H20 Cl2 F N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-01 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        516.352 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EEX 
_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        9K0J 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EEX CLAT CL1 CL 0 0 N N N N N N 195.322 4.958 200.255 6.253  0.749  0.627  CLAT A1EEX 1  
A1EEX CAS  C1  C  0 1 Y N N N N N 195.419 5.977 198.874 5.727  -0.856 0.224  CAS  A1EEX 2  
A1EEX CAR  C2  C  0 1 Y N N N N N 194.517 7.026 198.755 6.650  -1.834 -0.100 CAR  A1EEX 3  
A1EEX NAQ  N1  N  0 1 Y N N N N N 194.570 7.867 197.646 6.258  -3.056 -0.407 NAQ  A1EEX 4  
A1EEX CAP  C3  C  0 1 Y N N N N N 195.537 7.637 196.671 4.984  -3.394 -0.418 CAP  A1EEX 5  
A1EEX CAO  C4  C  0 1 Y N N N N N 196.441 6.586 196.784 4.003  -2.469 -0.104 CAO  A1EEX 6  
A1EEX CLAU CL2 CL 0 0 N N N N N N 197.595 6.402 195.501 2.328  -2.924 -0.120 CLAU A1EEX 7  
A1EEX CAM  C5  C  0 1 Y N N N N N 196.392 5.743 197.904 4.377  -1.175 0.229  CAM  A1EEX 8  
A1EEX CAK  C6  C  0 1 N N R N N N 197.258 4.646 198.116 3.340  -0.138 0.577  CAK  A1EEX 9  
A1EEX CAN  C7  C  0 1 N N N N N N 196.669 3.400 197.446 3.341  0.096  2.089  CAN  A1EEX 10 
A1EEX OAJ  O1  O  0 1 N N N N N N 198.601 4.842 197.633 3.646  1.085  -0.095 OAJ  A1EEX 11 
A1EEX CAA  C8  C  0 1 Y N N N N N 199.469 5.606 198.366 2.594  1.847  -0.498 CAA  A1EEX 12 
A1EEX CAF  C9  C  0 1 Y N N N N N 199.154 6.141 199.614 1.310  1.489  -0.143 CAF  A1EEX 13 
A1EEX CAE  C10 C  0 1 Y N N N N N 200.058 6.880 200.266 0.234  2.277  -0.561 CAE  A1EEX 14 
A1EEX CAB  C11 C  0 1 Y N N N N N 200.728 5.860 197.840 2.819  2.989  -1.265 CAB  A1EEX 15 
A1EEX CAC  C12 C  0 1 Y N N N N N 201.621 6.636 198.569 1.778  3.768  -1.680 CAC  A1EEX 16 
A1EEX CAD  C13 C  0 1 Y N N N N N 201.266 7.121 199.758 0.472  3.426  -1.339 CAD  A1EEX 17 
A1EEX NAG  N2  N  0 1 Y N N N N N 201.925 7.881 200.634 -0.753 3.989  -1.598 NAG  A1EEX 18 
A1EEX NAH  N3  N  0 1 Y N N N N N 201.220 8.103 201.607 -1.751 3.212  -1.001 NAH  A1EEX 19 
A1EEX CAI  C14 C  0 1 Y N N N N N 200.040 7.512 201.435 -1.215 2.199  -0.375 CAI  A1EEX 20 
A1EEX NAL  N4  N  0 1 N N N N N N 199.067 7.567 202.345 -1.903 1.212  0.339  NAL  A1EEX 21 
A1EEX CAV  C15 C  0 1 N N N N N N 198.140 8.532 202.253 -3.247 1.261  0.432  CAV  A1EEX 22 
A1EEX OAW  O2  O  0 1 N N N N N N 198.118 9.385 201.367 -3.861 2.163  -0.105 OAW  A1EEX 23 
A1EEX CAX  C16 C  0 1 Y N N N N N 197.141 8.474 203.227 -3.972 0.221  1.183  CAX  A1EEX 24 
A1EEX CBC  C17 C  0 1 Y N N N N N 195.845 8.140 202.845 -4.230 0.389  2.548  CBC  A1EEX 25 
A1EEX FBH  F1  F  0 1 N N N N N N 195.568 7.886 201.546 -3.814 1.508  3.183  FBH  A1EEX 26 
A1EEX CBB  C18 C  0 1 Y N N N N N 194.829 8.066 203.791 -4.911 -0.590 3.246  CBB  A1EEX 27 
A1EEX CBA  C19 C  0 1 Y N N N N N 195.099 8.325 205.130 -5.338 -1.737 2.600  CBA  A1EEX 28 
A1EEX CAZ  C20 C  0 1 Y N N N N N 196.389 8.660 205.522 -5.090 -1.916 1.253  CAZ  A1EEX 29 
A1EEX CAY  C21 C  0 1 Y N N N N N 197.404 8.721 204.572 -4.413 -0.942 0.534  CAY  A1EEX 30 
A1EEX NBD  N5  N  0 1 N N N N N N 198.652 9.049 204.899 -4.168 -1.120 -0.826 NBD  A1EEX 31 
A1EEX CBE  C22 C  0 1 N N N N N N 199.325 8.271 205.761 -5.071 -1.761 -1.595 CBE  A1EEX 32 
A1EEX OBG  O3  O  0 1 N N N N N N 198.890 7.237 206.267 -6.058 -2.252 -1.090 OBG  A1EEX 33 
A1EEX CBF  C23 C  0 1 N N N N N N 200.739 8.763 206.072 -4.853 -1.867 -3.083 CBF  A1EEX 34 
A1EEX CBI  C24 C  0 1 N N N N N N 201.626 7.565 206.391 -6.015 -2.636 -3.715 CBI  A1EEX 35 
A1EEX H1   H1  H  0 1 N N N N N N 193.775 7.190 199.522 7.703  -1.595 -0.102 H1   A1EEX 36 
A1EEX H2   H2  H  0 1 N N N N N N 195.586 8.287 195.810 4.701  -4.403 -0.678 H2   A1EEX 37 
A1EEX H3   H3  H  0 1 N N N N N N 197.307 4.441 199.196 2.356  -0.489 0.265  H3   A1EEX 38 
A1EEX H4   H4  H  0 1 N N N N N N 195.642 3.240 197.807 3.108  -0.837 2.602  H4   A1EEX 39 
A1EEX H5   H5  H  0 1 N N N N N N 196.656 3.542 196.355 4.325  0.447  2.402  H5   A1EEX 40 
A1EEX H6   H6  H  0 1 N N N N N N 197.286 2.524 197.694 2.591  0.846  2.341  H6   A1EEX 41 
A1EEX H7   H7  H  0 1 N N N N N N 198.184 5.959 200.053 1.138  0.605  0.454  H7   A1EEX 42 
A1EEX H8   H8  H  0 1 N N N N N N 201.010 5.460 196.877 3.830  3.261  -1.533 H8   A1EEX 43 
A1EEX H9   H9  H  0 1 N N N N N N 202.603 6.846 198.172 1.967  4.651  -2.273 H9   A1EEX 44 
A1EEX H10  H10 H  0 1 N N N N N N 202.858 8.219 200.512 -0.903 4.798  -2.112 H10  A1EEX 45 
A1EEX H11  H11 H  0 1 N N N N N N 199.029 6.897 203.087 -1.413 0.492  0.767  H11  A1EEX 46 
A1EEX H12  H12 H  0 1 N N N N N N 193.826 7.806 203.485 -5.109 -0.460 4.299  H12  A1EEX 47 
A1EEX H13  H13 H  0 1 N N N N N N 194.308 8.266 205.863 -5.870 -2.497 3.154  H13  A1EEX 48 
A1EEX H14  H14 H  0 1 N N N N N N 196.603 8.872 206.559 -5.428 -2.815 0.758  H14  A1EEX 49 
A1EEX H15  H15 H  0 1 N N N N N N 199.082 9.863 204.508 -3.348 -0.783 -1.219 H15  A1EEX 50 
A1EEX H16  H16 H  0 1 N N N N N N 201.143 9.298 205.200 -4.801 -0.867 -3.514 H16  A1EEX 51 
A1EEX H17  H17 H  0 1 N N N N N N 200.711 9.441 206.938 -3.920 -2.395 -3.276 H17  A1EEX 52 
A1EEX H18  H18 H  0 1 N N N N N N 202.645 7.912 206.616 -5.858 -2.713 -4.790 H18  A1EEX 53 
A1EEX H19  H19 H  0 1 N N N N N N 201.220 7.030 207.263 -6.067 -3.635 -3.283 H19  A1EEX 54 
A1EEX H20  H20 H  0 1 N N N N N N 201.652 6.887 205.525 -6.948 -2.108 -3.521 H20  A1EEX 55 
# 
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 
A1EEX CLAU CAO  SING N N 1  
A1EEX CAP  CAO  DOUB Y N 2  
A1EEX CAP  NAQ  SING Y N 3  
A1EEX CAO  CAM  SING Y N 4  
A1EEX CAN  CAK  SING N N 5  
A1EEX OAJ  CAK  SING N N 6  
A1EEX OAJ  CAA  SING N N 7  
A1EEX NAQ  CAR  DOUB Y N 8  
A1EEX CAB  CAA  DOUB Y N 9  
A1EEX CAB  CAC  SING Y N 10 
A1EEX CAM  CAK  SING N N 11 
A1EEX CAM  CAS  DOUB Y N 12 
A1EEX CAA  CAF  SING Y N 13 
A1EEX CAC  CAD  DOUB Y N 14 
A1EEX CAR  CAS  SING Y N 15 
A1EEX CAS  CLAT SING N N 16 
A1EEX CAF  CAE  DOUB Y N 17 
A1EEX CAD  CAE  SING Y N 18 
A1EEX CAD  NAG  SING Y N 19 
A1EEX CAE  CAI  SING Y N 20 
A1EEX NAG  NAH  SING Y N 21 
A1EEX OAW  CAV  DOUB N N 22 
A1EEX CAI  NAH  DOUB Y N 23 
A1EEX CAI  NAL  SING N N 24 
A1EEX FBH  CBC  SING N N 25 
A1EEX CAV  NAL  SING N N 26 
A1EEX CAV  CAX  SING N N 27 
A1EEX CBC  CAX  DOUB Y N 28 
A1EEX CBC  CBB  SING Y N 29 
A1EEX CAX  CAY  SING Y N 30 
A1EEX CBB  CBA  DOUB Y N 31 
A1EEX CAY  NBD  SING N N 32 
A1EEX CAY  CAZ  DOUB Y N 33 
A1EEX NBD  CBE  SING N N 34 
A1EEX CBA  CAZ  SING Y N 35 
A1EEX CBE  CBF  SING N N 36 
A1EEX CBE  OBG  DOUB N N 37 
A1EEX CBF  CBI  SING N N 38 
A1EEX CAR  H1   SING N N 39 
A1EEX CAP  H2   SING N N 40 
A1EEX CAK  H3   SING N N 41 
A1EEX CAN  H4   SING N N 42 
A1EEX CAN  H5   SING N N 43 
A1EEX CAN  H6   SING N N 44 
A1EEX CAF  H7   SING N N 45 
A1EEX CAB  H8   SING N N 46 
A1EEX CAC  H9   SING N N 47 
A1EEX NAG  H10  SING N N 48 
A1EEX NAL  H11  SING N N 49 
A1EEX CBB  H12  SING N N 50 
A1EEX CBA  H13  SING N N 51 
A1EEX CAZ  H14  SING N N 52 
A1EEX NBD  H15  SING N N 53 
A1EEX CBF  H16  SING N N 54 
A1EEX CBF  H17  SING N N 55 
A1EEX CBI  H18  SING N N 56 
A1EEX CBI  H19  SING N N 57 
A1EEX CBI  H20  SING N N 58 
# 
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 
A1EEX InChI            InChI                1.06  "InChI=1S/C24H20Cl2FN5O3/c1-3-20(33)29-19-6-4-5-17(27)22(19)24(34)30-23-14-9-13(7-8-18(14)31-32-23)35-12(2)21-15(25)10-28-11-16(21)26/h4-12H,3H2,1-2H3,(H,29,33)(H2,30,31,32,34)/t12-/m1/s1" 
A1EEX InChIKey         InChI                1.06  XSIAONNAGZYCCU-GFCCVEGCSA-N                                                                                                                                                                  
A1EEX SMILES_CANONICAL CACTVS               3.385 "CCC(=O)Nc1cccc(F)c1C(=O)Nc2n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc23"                                                                                                                         
A1EEX SMILES           CACTVS               3.385 "CCC(=O)Nc1cccc(F)c1C(=O)Nc2n[nH]c3ccc(O[CH](C)c4c(Cl)cncc4Cl)cc23"                                                                                                                          
A1EEX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1cccc(c1C(=O)Nc2c3cc(ccc3[nH]n2)O[C@H](C)c4c(cncc4Cl)Cl)F"                                                                                                                         
A1EEX SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1cccc(c1C(=O)Nc2c3cc(ccc3[nH]n2)OC(C)c4c(cncc4Cl)Cl)F"                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1EEX 
_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}-[5-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1~{H}-indazol-3-yl]-2-fluoranyl-6-(propanoylamino)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EEX "Create component" 2024-11-01 PDBC 
A1EEX "Initial release"  2025-10-22 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1EEX 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_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               CBI 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
