data_A1IX9
# 
_chem_comp.id                                    A1IX9 
_chem_comp.name                                  "~{N}-[(1~{S})-1-(2-chloranyl-6-fluoranyl-phenyl)ethyl]-4-fluoranyl-1-[2-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]carbonyl-piperidine-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H24 Cl F3 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-09 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        504.932 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IX9 
_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        9HY9 
_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 
A1IX9 C2   C1  C  0 1 Y N N N N N 23.634 -8.597  55.526 4.349  -2.232 1.216  C2   A1IX9 1  
A1IX9 C3   C2  C  0 1 Y N N N N N 23.532 -7.366  56.203 3.806  -1.701 0.040  C3   A1IX9 2  
A1IX9 C4   C3  C  0 1 N N N N N N 22.226 -6.712  56.392 2.858  -2.499 -0.764 C4   A1IX9 3  
A1IX9 C6   C4  C  0 1 N N N N N N 20.041 -5.724  55.699 0.663  -2.803 -1.805 C6   A1IX9 4  
A1IX9 C7   C5  C  0 1 N N N N N N 19.965 -4.360  55.008 -0.652 -2.795 -1.020 C7   A1IX9 5  
A1IX9 C8   C6  C  0 1 N N N N N N 20.145 -4.563  53.501 -1.087 -1.349 -0.775 C8   A1IX9 6  
A1IX9 N10  N1  N  0 1 N N N N N N 18.993 -2.947  52.041 -3.078 -0.183 0.118  N10  A1IX9 7  
A1IX9 C11  C7  C  0 1 N N S N N N 18.876 -1.673  51.325 -4.353 -0.172 0.839  C11  A1IX9 8  
A1IX9 C15  C8  C  0 1 Y N N N N N 17.272 -0.677  52.988 -4.607 2.246  0.235  C15  A1IX9 9  
A1IX9 C17  C9  C  0 1 Y N N N N N 16.783 0.360   53.782 -5.372 3.317  -0.194 C17  A1IX9 10 
A1IX9 C18  C10 C  0 1 Y N N N N N 17.439 1.571   53.801 -6.713 3.138  -0.479 C18  A1IX9 11 
A1IX9 C19  C11 C  0 1 Y N N N N N 18.562 1.741   53.017 -7.291 1.891  -0.337 C19  A1IX9 12 
A1IX9 C24  C12 C  0 1 N N N N N N 21.512 -5.200  53.239 -0.024 -0.628 0.057  C24  A1IX9 13 
A1IX9 O26  O1  O  0 1 N N N N N N 21.949 -6.529  57.572 3.165  -3.614 -1.137 O26  A1IX9 14 
A1IX9 C27  C13 C  0 1 Y N N N N N 24.675 -6.765  56.768 4.164  -0.417 -0.369 C27  A1IX9 15 
A1IX9 C30  C14 C  0 1 Y N N N N N 27.272 -6.023  58.332 6.301  2.532  0.610  C30  A1IX9 16 
A1IX9 C32  C15 C  0 1 N N N N N N 29.127 -4.880  59.569 7.186  4.847  0.232  C32  A1IX9 17 
A1IX9 C34  C16 C  0 1 Y N N N N N 28.475 -6.939  56.674 4.984  2.364  -1.190 C34  A1IX9 18 
A1IX9 C35  C17 C  0 1 Y N N N N N 25.995 -8.575  55.954 5.591  -0.212 1.563  C35  A1IX9 19 
A1IX9 C36  C18 C  0 1 Y N N N N N 24.878 -9.176  55.408 5.237  -1.483 1.967  C36  A1IX9 20 
A1IX9 F1   F1  F  0 1 N N N N N N 22.562 -9.210  54.952 4.001  -3.473 1.620  F1   A1IX9 21 
A1IX9 N5   N2  N  0 1 N N N N N N 21.353 -6.364  55.397 1.652  -1.990 -1.084 N5   A1IX9 22 
A1IX9 C9   C19 C  0 1 N N N N N N 20.066 -3.232  52.818 -2.399 -1.337 -0.033 C9   A1IX9 23 
A1IX9 C13  C20 C  0 1 N N N N N N 17.851 -1.880  50.202 -4.088 -0.041 2.340  C13  A1IX9 24 
A1IX9 C14  C21 C  0 1 Y N N N N N 18.413 -0.531  52.197 -5.185 0.995  0.372  C14  A1IX9 25 
A1IX9 F16  F2  F  0 1 N N N N N N 16.625 -1.842  52.990 -3.297 2.420  0.514  F16  A1IX9 26 
A1IX9 C20  C22 C  0 1 Y N N N N N 19.051 0.704   52.222 -6.527 0.819  0.091  C20  A1IX9 27 
A1IX9 CL21 CL1 CL 0 0 N N N N N N 20.461 1.055   51.295 -7.256 -0.746 0.278  CL21 A1IX9 28 
A1IX9 O22  O2  O  0 1 N N N N N N 20.966 -2.445  52.999 -2.843 -2.367 0.429  O22  A1IX9 29 
A1IX9 F23  F3  F  0 1 N N N N N N 19.144 -5.412  53.000 -1.241 -0.694 -2.002 F23  A1IX9 30 
A1IX9 C25  C23 C  0 1 N N N N N N 21.601 -6.549  53.942 1.298  -0.611 -0.715 C25  A1IX9 31 
A1IX9 C28  C24 C  0 1 Y N N N N N 25.920 -7.374  56.648 5.056  0.327  0.393  C28  A1IX9 32 
A1IX9 C29  C25 C  0 1 Y N N N N N 27.167 -6.793  57.208 5.441  1.695  -0.038 C29  A1IX9 33 
A1IX9 N31  N3  N  0 1 Y N N N N N 28.581 -5.706  58.492 6.377  3.672  -0.106 N31  A1IX9 34 
A1IX9 N33  N4  N  0 1 Y N N N N N 29.314 -6.286  57.443 5.551  3.540  -1.229 N33  A1IX9 35 
A1IX9 H1   H1  H  0 1 N N N N N N 19.940 -5.590  56.786 1.028  -3.826 -1.896 H1   A1IX9 36 
A1IX9 H2   H2  H  0 1 N N N N N N 19.227 -6.366  55.332 0.499  -2.384 -2.797 H2   A1IX9 37 
A1IX9 H3   H3  H  0 1 N N N N N N 20.762 -3.706  55.391 -1.421 -3.314 -1.593 H3   A1IX9 38 
A1IX9 H4   H4  H  0 1 N N N N N N 18.986 -3.899  55.205 -0.509 -3.299 -0.064 H4   A1IX9 39 
A1IX9 H5   H5  H  0 1 N N N N N N 18.262 -3.623  51.954 -2.723 0.640  -0.252 H5   A1IX9 40 
A1IX9 H6   H6  H  0 1 N N N N N N 19.845 -1.411  50.875 -4.889 -1.101 0.644  H6   A1IX9 41 
A1IX9 H7   H7  H  0 1 N N N N N N 15.895 0.214   54.379 -4.922 4.292  -0.306 H7   A1IX9 42 
A1IX9 H8   H8  H  0 1 N N N N N N 17.079 2.378   54.422 -7.310 3.974  -0.814 H8   A1IX9 43 
A1IX9 H9   H9  H  0 1 N N N N N N 19.071 2.693   53.019 -8.338 1.753  -0.560 H9   A1IX9 44 
A1IX9 H10  H10 H  0 1 N N N N N N 21.646 -5.344  52.157 -0.345 0.395  0.251  H10  A1IX9 45 
A1IX9 H11  H11 H  0 1 N N N N N N 22.302 -4.537  53.621 0.114  -1.152 1.003  H11  A1IX9 46 
A1IX9 H12  H12 H  0 1 N N N N N N 24.584 -5.828  57.296 3.749  -0.002 -1.276 H12  A1IX9 47 
A1IX9 H13  H13 H  0 1 N N N N N N 26.460 -5.721  58.976 6.823  2.322  1.532  H13  A1IX9 48 
A1IX9 H14  H14 H  0 1 N N N N N N 30.214 -4.776  59.437 8.174  4.750  -0.218 H14  A1IX9 49 
A1IX9 H15  H15 H  0 1 N N N N N N 28.658 -3.885  59.542 6.699  5.745  -0.149 H15  A1IX9 50 
A1IX9 H16  H16 H  0 1 N N N N N N 28.919 -5.357  60.538 7.286  4.919  1.315  H16  A1IX9 51 
A1IX9 H17  H17 H  0 1 N N N N N N 28.735 -7.494  55.785 4.290  1.970  -1.918 H17  A1IX9 52 
A1IX9 H18  H18 H  0 1 N N N N N N 26.956 -9.053  55.838 6.284  0.368  2.155  H18  A1IX9 53 
A1IX9 H19  H19 H  0 1 N N N N N N 24.981 -10.113 54.881 5.654  -1.895 2.874  H19  A1IX9 54 
A1IX9 H20  H20 H  0 1 N N N N N N 17.732 -0.944  49.637 -5.037 -0.033 2.877  H20  A1IX9 55 
A1IX9 H21  H21 H  0 1 N N N N N N 18.202 -2.674  49.527 -3.487 -0.885 2.678  H21  A1IX9 56 
A1IX9 H22  H22 H  0 1 N N N N N N 16.884 -2.171  50.638 -3.553 0.888  2.535  H22  A1IX9 57 
A1IX9 H23  H23 H  0 1 N N N N N N 20.846 -7.231  53.525 1.187  -0.011 -1.618 H23  A1IX9 58 
A1IX9 H24  H24 H  0 1 N N N N N N 22.604 -6.976  53.792 2.083  -0.188 -0.088 H24  A1IX9 59 
# 
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 
A1IX9 C13  C11 SING N N 1  
A1IX9 CL21 C20 SING N N 2  
A1IX9 C11  N10 SING N N 3  
A1IX9 C11  C14 SING N N 4  
A1IX9 N10  C9  SING N N 5  
A1IX9 C14  C20 DOUB Y N 6  
A1IX9 C14  C15 SING Y N 7  
A1IX9 C20  C19 SING Y N 8  
A1IX9 C9   O22 DOUB N N 9  
A1IX9 C9   C8  SING N N 10 
A1IX9 C15  F16 SING N N 11 
A1IX9 C15  C17 DOUB Y N 12 
A1IX9 F23  C8  SING N N 13 
A1IX9 C19  C18 DOUB Y N 14 
A1IX9 C24  C8  SING N N 15 
A1IX9 C24  C25 SING N N 16 
A1IX9 C8   C7  SING N N 17 
A1IX9 C17  C18 SING Y N 18 
A1IX9 C25  N5  SING N N 19 
A1IX9 F1   C2  SING N N 20 
A1IX9 C7   C6  SING N N 21 
A1IX9 N5   C6  SING N N 22 
A1IX9 N5   C4  SING N N 23 
A1IX9 C36  C2  DOUB Y N 24 
A1IX9 C36  C35 SING Y N 25 
A1IX9 C2   C3  SING Y N 26 
A1IX9 C35  C28 DOUB Y N 27 
A1IX9 C3   C4  SING N N 28 
A1IX9 C3   C27 DOUB Y N 29 
A1IX9 C4   O26 DOUB N N 30 
A1IX9 C28  C27 SING Y N 31 
A1IX9 C28  C29 SING N N 32 
A1IX9 C34  C29 SING Y N 33 
A1IX9 C34  N33 DOUB Y N 34 
A1IX9 C29  C30 DOUB Y N 35 
A1IX9 N33  N31 SING Y N 36 
A1IX9 C30  N31 SING Y N 37 
A1IX9 N31  C32 SING N N 38 
A1IX9 C6   H1  SING N N 39 
A1IX9 C6   H2  SING N N 40 
A1IX9 C7   H3  SING N N 41 
A1IX9 C7   H4  SING N N 42 
A1IX9 N10  H5  SING N N 43 
A1IX9 C11  H6  SING N N 44 
A1IX9 C17  H7  SING N N 45 
A1IX9 C18  H8  SING N N 46 
A1IX9 C19  H9  SING N N 47 
A1IX9 C24  H10 SING N N 48 
A1IX9 C24  H11 SING N N 49 
A1IX9 C27  H12 SING N N 50 
A1IX9 C30  H13 SING N N 51 
A1IX9 C32  H14 SING N N 52 
A1IX9 C32  H15 SING N N 53 
A1IX9 C32  H16 SING N N 54 
A1IX9 C34  H17 SING N N 55 
A1IX9 C35  H18 SING N N 56 
A1IX9 C36  H19 SING N N 57 
A1IX9 C13  H20 SING N N 58 
A1IX9 C13  H21 SING N N 59 
A1IX9 C13  H22 SING N N 60 
A1IX9 C25  H23 SING N N 61 
A1IX9 C25  H24 SING N N 62 
# 
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 
A1IX9 InChI            InChI                1.06  "InChI=1S/C25H24ClF3N4O2/c1-15(22-19(26)4-3-5-21(22)28)31-24(35)25(29)8-10-33(11-9-25)23(34)18-12-16(6-7-20(18)27)17-13-30-32(2)14-17/h3-7,12-15H,8-11H2,1-2H3,(H,31,35)/t15-/m0/s1" 
A1IX9 InChIKey         InChI                1.06  HLEDGKCLFTZSGP-HNNXBMFYSA-N                                                                                                                                                          
A1IX9 SMILES_CANONICAL CACTVS               3.385 "C[C@H](NC(=O)C1(F)CCN(CC1)C(=O)c2cc(ccc2F)c3cnn(C)c3)c4c(F)cccc4Cl"                                                                                                                 
A1IX9 SMILES           CACTVS               3.385 "C[CH](NC(=O)C1(F)CCN(CC1)C(=O)c2cc(ccc2F)c3cnn(C)c3)c4c(F)cccc4Cl"                                                                                                                  
A1IX9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1c(cccc1Cl)F)NC(=O)C2(CCN(CC2)C(=O)c3cc(ccc3F)c4cnn(c4)C)F"                                                                                                                
A1IX9 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1c(cccc1Cl)F)NC(=O)C2(CCN(CC2)C(=O)c3cc(ccc3F)c4cnn(c4)C)F"                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IX9 
_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}-[(1~{S})-1-(2-chloranyl-6-fluoranyl-phenyl)ethyl]-4-fluoranyl-1-[2-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]carbonyl-piperidine-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 
A1IX9 "Create component" 2025-01-09 PDBE 
A1IX9 "Initial release"  2025-12-24 RCSB 
# 
