data_A1E02
# 
_chem_comp.id                                    A1E02 
_chem_comp.name                                  "3-[2-oxidanyl-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1~{H}-benzimidazol-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H8 F6 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-11-18 
_chem_comp.pdbx_modified_date                    2026-01-30 
_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                        362.227 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1E02 
_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        ? 
_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 
A1E02 C15 C1  C 0 1 Y N N N N N ? ? ? 1.474  0.784  0.282  C15 A1E02 1  
A1E02 C17 C2  C 0 1 Y N N N N N ? ? ? 3.105  1.081  2.023  C17 A1E02 2  
A1E02 C20 C3  C 0 1 Y N N N N N ? ? ? 2.319  -0.116 -0.350 C20 A1E02 3  
A1E02 C21 C4  C 0 1 N N N N N N ? ? ? 4.467  -1.393 -0.485 C21 A1E02 4  
A1E02 C01 C5  C 0 1 Y N N N N N ? ? ? -2.615 -1.092 0.824  C01 A1E02 5  
A1E02 C02 C6  C 0 1 Y N N N N N ? ? ? -1.308 -0.649 0.781  C02 A1E02 6  
A1E02 C03 C7  C 0 1 Y N N N N N ? ? ? -0.970 0.426  -0.026 C03 A1E02 7  
A1E02 C04 C8  C 0 1 Y N N N N N ? ? ? -1.953 1.057  -0.791 C04 A1E02 8  
A1E02 C05 C9  C 0 1 Y N N N N N ? ? ? -3.263 0.605  -0.741 C05 A1E02 9  
A1E02 C06 C10 C 0 1 Y N N N N N ? ? ? -3.589 -0.470 0.062  C06 A1E02 10 
A1E02 C07 C11 C 0 1 N N N N N N ? ? ? -5.012 -0.961 0.117  C07 A1E02 11 
A1E02 C12 C12 C 0 1 N N N N N N ? ? ? -0.017 2.082  -1.161 C12 A1E02 12 
A1E02 C16 C13 C 0 1 Y N N N N N ? ? ? 1.870  1.385  1.475  C16 A1E02 13 
A1E02 C18 C14 C 0 1 Y N N N N N ? ? ? 3.942  0.183  1.387  C18 A1E02 14 
A1E02 C19 C15 C 0 1 Y N N N N N ? ? ? 3.550  -0.415 0.204  C19 A1E02 15 
A1E02 F08 F1  F 0 1 N N N N N N ? ? ? -5.884 0.109  -0.107 F08 A1E02 16 
A1E02 F09 F2  F 0 1 N N N N N N ? ? ? -5.208 -1.936 -0.868 F09 A1E02 17 
A1E02 F10 F3  F 0 1 N N N N N N ? ? ? -5.267 -1.514 1.376  F10 A1E02 18 
A1E02 F22 F4  F 0 1 N N N N N N ? ? ? 3.704  -2.333 -1.186 F22 A1E02 19 
A1E02 F23 F5  F 0 1 N N N N N N ? ? ? 5.296  -0.706 -1.378 F23 A1E02 20 
A1E02 F24 F6  F 0 1 N N N N N N ? ? ? 5.251  -2.048 0.470  F24 A1E02 21 
A1E02 N11 N1  N 0 1 N N N N N N ? ? ? -1.323 2.086  -1.487 N11 A1E02 22 
A1E02 N14 N2  N 0 1 N N N N N N ? ? ? 0.227  1.092  -0.281 N14 A1E02 23 
A1E02 O13 O1  O 0 1 N N N N N N ? ? ? 0.817  2.855  -1.595 O13 A1E02 24 
A1E02 O25 O2  O 0 1 N N N N N N ? ? ? 1.046  2.268  2.099  O25 A1E02 25 
A1E02 H1  H1  H 0 1 N N N N N N ? ? ? 3.414  1.545  2.948  H1  A1E02 26 
A1E02 H2  H2  H 0 1 N N N N N N ? ? ? 2.015  -0.584 -1.275 H2  A1E02 27 
A1E02 H3  H3  H 0 1 N N N N N N ? ? ? -2.878 -1.930 1.453  H3  A1E02 28 
A1E02 H4  H4  H 0 1 N N N N N N ? ? ? -0.550 -1.140 1.374  H4  A1E02 29 
A1E02 H5  H5  H 0 1 N N N N N N ? ? ? -4.025 1.088  -1.334 H5  A1E02 30 
A1E02 H6  H6  H 0 1 N N N N N N ? ? ? 4.905  -0.053 1.816  H6  A1E02 31 
A1E02 H7  H7  H 0 1 N N N N N N ? ? ? -1.752 2.701  -2.103 H7  A1E02 32 
A1E02 H8  H8  H 0 1 N N N N N N ? ? ? 0.442  1.861  2.735  H8  A1E02 33 
# 
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 
A1E02 F10 C07 SING N N 1  
A1E02 C07 F09 SING N N 2  
A1E02 C07 C06 SING N N 3  
A1E02 C07 F08 SING N N 4  
A1E02 C05 C06 DOUB Y N 5  
A1E02 C05 C04 SING Y N 6  
A1E02 C06 C01 SING Y N 7  
A1E02 F22 C21 SING N N 8  
A1E02 N11 C04 SING N N 9  
A1E02 N11 C12 SING N N 10 
A1E02 C04 C03 DOUB Y N 11 
A1E02 C01 C02 DOUB Y N 12 
A1E02 C12 O13 DOUB N N 13 
A1E02 C12 N14 SING N N 14 
A1E02 C03 C02 SING Y N 15 
A1E02 C03 N14 SING N N 16 
A1E02 F24 C21 SING N N 17 
A1E02 N14 C15 SING N N 18 
A1E02 C20 C15 DOUB Y N 19 
A1E02 C20 C19 SING Y N 20 
A1E02 C21 C19 SING N N 21 
A1E02 C21 F23 SING N N 22 
A1E02 C15 C16 SING Y N 23 
A1E02 C19 C18 DOUB Y N 24 
A1E02 C16 O25 SING N N 25 
A1E02 C16 C17 DOUB Y N 26 
A1E02 C18 C17 SING Y N 27 
A1E02 C17 H1  SING N N 28 
A1E02 C20 H2  SING N N 29 
A1E02 C01 H3  SING N N 30 
A1E02 C02 H4  SING N N 31 
A1E02 C05 H5  SING N N 32 
A1E02 C18 H6  SING N N 33 
A1E02 N11 H7  SING N N 34 
A1E02 O25 H8  SING N N 35 
# 
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 
A1E02 InChI            InChI                1.06  "InChI=1S/C15H8F6N2O2/c16-14(17,18)7-1-3-10-9(5-7)22-13(25)23(10)11-6-8(15(19,20)21)2-4-12(11)24/h1-6,24H,(H,22,25)" 
A1E02 InChIKey         InChI                1.06  YLFMCMWKHSDUCT-UHFFFAOYSA-N                                                                                          
A1E02 SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(cc1N2C(=O)Nc3cc(ccc23)C(F)(F)F)C(F)(F)F"                                                                     
A1E02 SMILES           CACTVS               3.385 "Oc1ccc(cc1N2C(=O)Nc3cc(ccc23)C(F)(F)F)C(F)(F)F"                                                                     
A1E02 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(F)(F)F)NC(=O)N2c3cc(ccc3O)C(F)(F)F"                                                                     
A1E02 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(F)(F)F)NC(=O)N2c3cc(ccc3O)C(F)(F)F"                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1E02 
_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        "3-[2-oxidanyl-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1~{H}-benzimidazol-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1E02 "Create component"   2025-11-18 PDBC 
A1E02 "Modify coordinates" 2026-01-28 RCSB 
A1E02 "Initial release"    2026-02-04 RCSB 
# 
