data_A1EBX
# 
_chem_comp.id                                    A1EBX 
_chem_comp.name                                  Iclepertin 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H18 F6 N2 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "[5-methylsulfonyl-2-[(2R)-1,1,1-tris(fluoranyl)propan-2-yl]oxy-phenyl]-[(1R,5R)-1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-13 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        512.423 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EBX 
_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        9J8D 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EBX C1  C1  C 0 1 N N N N N N 101.539 108.668 105.691 -5.089 -2.827 1.219  C1  A1EBX 1  
A1EBX C2  C2  C 0 1 N N R N N N 101.848 108.093 107.046 -4.166 -2.653 0.011  C2  A1EBX 2  
A1EBX C3  C3  C 0 1 N N N N N N 101.118 106.800 107.274 -3.687 -4.026 -0.467 C3  A1EBX 3  
A1EBX C8  C4  C 0 1 Y N N N N N 102.032 109.636 108.944 -3.189 -0.511 0.328  C8  A1EBX 4  
A1EBX C9  C5  C 0 1 Y N N N N N 101.366 110.180 110.042 -2.092 0.330  0.559  C9  A1EBX 5  
A1EBX C10 C6  C 0 1 Y N N N N N 102.108 110.869 110.995 -2.258 1.715  0.494  C10 A1EBX 6  
A1EBX C11 C7  C 0 1 Y N N N N N 103.477 111.000 110.842 -3.497 2.245  0.203  C11 A1EBX 7  
A1EBX C12 C8  C 0 1 Y N N N N N 104.129 110.459 109.748 -4.578 1.411  -0.025 C12 A1EBX 8  
A1EBX C13 C9  C 0 1 Y N N N N N 103.398 109.774 108.796 -4.427 0.039  0.037  C13 A1EBX 9  
A1EBX C17 C10 C 0 1 N N N N N N 106.075 111.509 111.659 -3.370 4.408  -1.612 C17 A1EBX 10 
A1EBX F4  F1  F 0 1 N N N N N N 99.828  106.904 106.995 -2.989 -4.661 0.565  F4  A1EBX 11 
A1EBX F5  F2  F 0 1 N N N N N N 101.203 106.398 108.533 -4.791 -4.804 -0.832 F5  A1EBX 12 
A1EBX F6  F3  F 0 1 N N N N N N 101.586 105.812 106.527 -2.843 -3.867 -1.571 F6  A1EBX 13 
A1EBX O7  O1  O 0 1 N N N N N N 101.248 108.947 108.061 -3.038 -1.859 0.383  O7  A1EBX 14 
A1EBX S14 S1  S 0 1 N N N N N N 104.410 111.818 112.100 -3.705 3.993  0.122  S14 A1EBX 15 
A1EBX O15 O2  O 0 1 N N N N N N 104.147 111.170 113.348 -5.078 4.197  0.427  O15 A1EBX 16 
A1EBX O16 O3  O 0 1 N N N N N N 104.158 113.225 112.005 -2.683 4.508  0.964  O16 A1EBX 17 
A1EBX C18 C11 C 0 1 N N N N N N 99.901  109.968 110.282 -0.769 -0.245 0.871  C18 A1EBX 18 
A1EBX O19 O4  O 0 1 N N N N N N 99.547  109.300 111.229 -0.689 -1.266 1.526  O19 A1EBX 19 
A1EBX N20 N1  N 0 1 N N N N N N 99.015  110.531 109.441 0.350  0.363  0.430  N20 A1EBX 20 
A1EBX C21 C12 C 0 1 N N N N N N 97.611  110.208 109.653 0.454  1.547  -0.454 C21 A1EBX 21 
A1EBX C22 C13 C 0 1 N N R N N N 97.040  110.292 108.251 1.638  1.231  -1.392 C22 A1EBX 22 
A1EBX C23 C14 C 0 1 N N N N N N 97.813  109.606 107.163 1.760  -0.190 -1.947 C23 A1EBX 23 
A1EBX C24 C15 C 0 1 N N R N N N 98.011  111.074 107.412 2.497  0.209  -0.618 C24 A1EBX 24 
A1EBX C25 C16 C 0 1 N N N N N N 99.195  111.422 108.302 1.757  0.002  0.725  C25 A1EBX 25 
A1EBX C26 C17 C 0 1 Y N N N N N 97.433  112.102 106.463 4.003  0.282  -0.597 C26 A1EBX 26 
A1EBX N27 N2  N 0 1 Y N N N N N 97.856  113.329 106.434 4.760  0.988  -1.387 N27 A1EBX 27 
A1EBX O28 O5  O 0 1 Y N N N N N 97.026  113.994 105.498 5.932  0.842  -1.127 O28 A1EBX 28 
A1EBX C29 C18 C 0 1 Y N N N N N 96.146  113.088 105.024 6.108  -0.004 -0.102 C29 A1EBX 29 
A1EBX C30 C19 C 0 1 Y N N N N N 96.362  111.905 105.591 4.871  -0.397 0.288  C30 A1EBX 30 
A1EBX C31 C20 C 0 1 N N N N N N 95.161  113.612 104.033 7.421  -0.429 0.502  C31 A1EBX 31 
A1EBX F32 F4  F 0 1 N N N N N N 93.943  113.203 104.289 7.889  -1.572 -0.156 F32 A1EBX 32 
A1EBX F33 F5  F 0 1 N N N N N N 95.405  113.183 102.821 8.355  0.603  0.363  F33 A1EBX 33 
A1EBX F34 F6  F 0 1 N N N N N N 95.134  114.928 104.001 7.240  -0.715 1.860  F34 A1EBX 34 
A1EBX H1  H1  H 0 1 N N N N N N 102.089 109.611 105.558 -5.430 -1.849 1.559  H1  A1EBX 35 
A1EBX H2  H2  H 0 1 N N N N N N 101.843 107.954 104.912 -5.949 -3.433 0.934  H2  A1EBX 36 
A1EBX H3  H3  H 0 1 N N N N N N 100.459 108.859 105.612 -4.545 -3.322 2.023  H3  A1EBX 37 
A1EBX H4  H4  H 0 1 N N N N N N 102.932 107.973 107.193 -4.709 -2.158 -0.794 H4  A1EBX 38 
A1EBX H5  H5  H 0 1 N N N N N N 101.616 111.301 111.854 -1.418 2.370  0.672  H5  A1EBX 39 
A1EBX H6  H6  H 0 1 N N N N N N 105.198 110.571 109.639 -5.545 1.835  -0.252 H6  A1EBX 40 
A1EBX H7  H7  H 0 1 N N N N N N 103.895 109.347 107.937 -5.276 -0.605 -0.142 H7  A1EBX 41 
A1EBX H8  H8  H 0 1 N N N N N N 106.743 111.984 112.392 -4.078 3.884  -2.255 H8  A1EBX 42 
A1EBX H9  H9  H 0 1 N N N N N N 106.256 110.424 111.648 -3.478 5.484  -1.756 H9  A1EBX 43 
A1EBX H10 H10 H 0 1 N N N N N N 106.273 111.924 110.660 -2.355 4.107  -1.869 H10 A1EBX 44 
A1EBX H11 H11 H 0 1 N N N N N N 97.132  110.938 110.322 -0.464 1.673  -1.030 H11 A1EBX 45 
A1EBX H12 H12 H 0 1 N N N N N N 97.494  109.197 110.070 0.659  2.443  0.132  H12 A1EBX 46 
A1EBX H13 H13 H 0 1 N N N N N N 95.960  110.459 108.123 2.086  2.061  -1.939 H13 A1EBX 47 
A1EBX H14 H14 H 0 1 N N N N N N 97.298  109.267 106.252 0.891  -0.843 -1.862 H14 A1EBX 48 
A1EBX H15 H15 H 0 1 N N N N N N 98.609  108.892 107.421 2.372  -0.336 -2.837 H15 A1EBX 49 
A1EBX H16 H16 H 0 1 N N N N N N 100.148 111.223 107.790 2.182  0.643  1.497  H16 A1EBX 50 
A1EBX H17 H17 H 0 1 N N N N N N 99.160  112.476 108.614 1.806  -1.044 1.029  H17 A1EBX 51 
A1EBX H18 H18 H 0 1 N N N N N N 95.823  110.986 105.414 4.610  -1.076 1.085  H18 A1EBX 52 
# 
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 
A1EBX F33 C31 SING N N 1  
A1EBX F34 C31 SING N N 2  
A1EBX C31 F32 SING N N 3  
A1EBX C31 C29 SING N N 4  
A1EBX C29 O28 SING Y N 5  
A1EBX C29 C30 DOUB Y N 6  
A1EBX O28 N27 SING Y N 7  
A1EBX C30 C26 SING Y N 8  
A1EBX C1  C2  SING N N 9  
A1EBX N27 C26 DOUB Y N 10 
A1EBX C26 C24 SING N N 11 
A1EBX F6  C3  SING N N 12 
A1EBX F4  C3  SING N N 13 
A1EBX C2  C3  SING N N 14 
A1EBX C2  O7  SING N N 15 
A1EBX C23 C24 SING N N 16 
A1EBX C23 C22 SING N N 17 
A1EBX C3  F5  SING N N 18 
A1EBX C24 C22 SING N N 19 
A1EBX C24 C25 SING N N 20 
A1EBX O7  C8  SING N N 21 
A1EBX C22 C21 SING N N 22 
A1EBX C25 N20 SING N N 23 
A1EBX C13 C8  DOUB Y N 24 
A1EBX C13 C12 SING Y N 25 
A1EBX C8  C9  SING Y N 26 
A1EBX N20 C21 SING N N 27 
A1EBX N20 C18 SING N N 28 
A1EBX C12 C11 DOUB Y N 29 
A1EBX C9  C18 SING N N 30 
A1EBX C9  C10 DOUB Y N 31 
A1EBX C18 O19 DOUB N N 32 
A1EBX C11 C10 SING Y N 33 
A1EBX C11 S14 SING N N 34 
A1EBX C17 S14 SING N N 35 
A1EBX O16 S14 DOUB N N 36 
A1EBX S14 O15 DOUB N N 37 
A1EBX C1  H1  SING N N 38 
A1EBX C1  H2  SING N N 39 
A1EBX C1  H3  SING N N 40 
A1EBX C2  H4  SING N N 41 
A1EBX C10 H5  SING N N 42 
A1EBX C12 H6  SING N N 43 
A1EBX C13 H7  SING N N 44 
A1EBX C17 H8  SING N N 45 
A1EBX C17 H9  SING N N 46 
A1EBX C17 H10 SING N N 47 
A1EBX C21 H11 SING N N 48 
A1EBX C21 H12 SING N N 49 
A1EBX C22 H13 SING N N 50 
A1EBX C23 H14 SING N N 51 
A1EBX C23 H15 SING N N 52 
A1EBX C25 H16 SING N N 53 
A1EBX C25 H17 SING N N 54 
A1EBX C30 H18 SING N N 55 
# 
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 
A1EBX InChI            InChI                1.06  "InChI=1S/C20H18F6N2O5S/c1-10(19(21,22)23)32-14-4-3-12(34(2,30)31)5-13(14)17(29)28-8-11-7-18(11,9-28)15-6-16(33-27-15)20(24,25)26/h3-6,10-11H,7-9H2,1-2H3/t10-,11+,18+/m1/s1" 
A1EBX InChIKey         InChI                1.06  MYHDQTVHHMSLEF-DDBGAENHSA-N                                                                                                                                                   
A1EBX SMILES_CANONICAL CACTVS               3.385 "C[C@@H](Oc1ccc(cc1C(=O)N2C[C@@H]3C[C@@]3(C2)c4cc(on4)C(F)(F)F)[S](C)(=O)=O)C(F)(F)F"                                                                                         
A1EBX SMILES           CACTVS               3.385 "C[CH](Oc1ccc(cc1C(=O)N2C[CH]3C[C]3(C2)c4cc(on4)C(F)(F)F)[S](C)(=O)=O)C(F)(F)F"                                                                                               
A1EBX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](C(F)(F)F)Oc1ccc(cc1C(=O)N2C[C@@H]3C[C@@]3(C2)c4cc(on4)C(F)(F)F)S(=O)(=O)C"                                                                                            
A1EBX SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(F)(F)F)Oc1ccc(cc1C(=O)N2CC3CC3(C2)c4cc(on4)C(F)(F)F)S(=O)(=O)C"                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1EBX 
_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        "[5-methylsulfonyl-2-[(2~{R})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-phenyl]-[(1~{R},5~{R})-1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EBX "Create component" 2024-09-13 PDBC 
A1EBX "Initial release"  2025-03-05 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EBX 
_pdbx_chem_comp_synonyms.name         "[5-methylsulfonyl-2-[(2R)-1,1,1-tris(fluoranyl)propan-2-yl]oxy-phenyl]-[(1R,5R)-1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
