data_A1IMJ
# 
_chem_comp.id                                    A1IMJ 
_chem_comp.name                                  "1-[2-(6-bromanyl-3-oxidanylidene-1,4-benzoxazin-4-yl)ethanoylamino]-4,4-bis(fluoranyl)cyclohexane-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 Br F2 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "1-[2-(6-bromo-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamido]-4,4-difluorocyclohexane-1-carboxylic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-23 
_chem_comp.pdbx_modified_date                    2025-01-17 
_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                        447.228 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IMJ 
_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        9GJS 
_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 
A1IMJ N1  N1  N  0 1 N N N N N N 28.347 49.446 16.585 -1.031 1.971  -0.462 N1  A1IMJ 1  
A1IMJ C4  C1  C  0 1 N N N N N N 22.300 51.879 15.511 5.334  0.179  -0.342 C4  A1IMJ 2  
A1IMJ C5  C2  C  0 1 N N N N N N 23.728 52.139 15.148 4.676  -0.769 -1.347 C5  A1IMJ 3  
A1IMJ C6  C3  C  0 1 N N N N N N 24.404 52.818 16.338 3.806  -1.781 -0.600 C6  A1IMJ 4  
A1IMJ C7  C4  C  0 1 N N N N N N 26.402 50.669 17.425 0.864  0.468  -0.265 C7  A1IMJ 5  
A1IMJ C8  C5  C  0 1 N N N N N N 27.074 49.313 17.290 0.006  1.262  -1.216 C8  A1IMJ 6  
A1IMJ C10 C6  C  0 1 N N N N N N 30.799 49.668 16.643 -1.872 3.917  0.813  C10 A1IMJ 7  
A1IMJ C13 C7  C  0 1 Y N N N N N 28.478 50.240 12.471 -4.735 0.206  0.279  C13 A1IMJ 8  
A1IMJ C15 C8  C  0 1 Y N N N N N 27.196 49.699 14.441 -2.440 0.002  -0.387 C15 A1IMJ 9  
A1IMJ BR  BR1 BR 0 0 N N N N N N 25.670 50.051 12.086 -3.906 -2.438 -0.372 BR  A1IMJ 10 
A1IMJ C14 C9  C  0 1 Y N N N N N 27.277 49.987 13.094 -3.672 -0.576 -0.139 C14 A1IMJ 11 
A1IMJ C12 C10 C  0 1 Y N N N N N 29.644 50.216 13.215 -4.572 1.568  0.452  C12 A1IMJ 12 
A1IMJ C16 C11 C  0 1 Y N N N N N 28.363 49.669 15.185 -2.271 1.366  -0.215 C16 A1IMJ 13 
A1IMJ C11 C12 C  0 1 Y N N N N N 29.578 49.939 14.571 -3.342 2.152  0.206  C11 A1IMJ 14 
A1IMJ O4  O1  O  0 1 N N N N N N 30.742 50.079 15.286 -3.164 3.490  0.374  O4  A1IMJ 15 
A1IMJ C9  C13 C  0 1 N N N N N N 29.485 49.476 17.344 -0.805 3.216  0.011  C9  A1IMJ 16 
A1IMJ O3  O2  O  0 1 N N N N N N 29.491 49.418 18.556 0.251  3.770  -0.212 O3  A1IMJ 17 
A1IMJ O2  O3  O  0 1 N N N N N N 27.069 51.693 17.520 0.632  0.492  0.925  O2  A1IMJ 18 
A1IMJ N   N2  N  0 1 N N N N N N 25.063 50.693 17.389 1.889  -0.269 -0.737 N   A1IMJ 19 
A1IMJ C1  C14 C  0 1 N N N N N N 24.332 51.942 17.607 2.723  -1.041 0.188  C1  A1IMJ 20 
A1IMJ C   C15 C  0 1 N N N N N N 24.895 52.757 18.776 1.866  -2.038 0.924  C   A1IMJ 21 
A1IMJ O1  O4  O  0 1 N N N N N N 25.044 53.988 18.722 2.315  -3.122 1.214  O1  A1IMJ 22 
A1IMJ O   O5  O  0 1 N N N N N N 25.188 52.031 19.814 0.605  -1.723 1.257  O   A1IMJ 23 
A1IMJ F   F1  F  0 1 N N N N N N 21.646 53.077 15.671 6.130  -0.558 0.541  F   A1IMJ 24 
A1IMJ F1  F2  F  0 1 N N N N N N 21.662 51.275 14.453 6.129  1.105  -1.025 F1  A1IMJ 25 
A1IMJ C3  C16 C  0 1 N N N N N N 22.118 51.041 16.738 4.251  0.919  0.445  C3  A1IMJ 26 
A1IMJ C2  C17 C  0 1 N N N N N N 22.861 51.636 17.938 3.381  -0.094 1.193  C2  A1IMJ 27 
A1IMJ H1  H1  H  0 1 N N N N N N 24.235 51.189 14.924 4.055  -0.194 -2.035 H1  A1IMJ 28 
A1IMJ H2  H2  H  0 1 N N N N N N 23.775 52.796 14.267 5.447  -1.296 -1.908 H2  A1IMJ 29 
A1IMJ H3  H3  H  0 1 N N N N N N 25.460 53.003 16.091 3.337  -2.456 -1.316 H3  A1IMJ 30 
A1IMJ H4  H4  H  0 1 N N N N N N 23.900 53.776 16.536 4.427  -2.356 0.088  H4  A1IMJ 31 
A1IMJ H5  H5  H  0 1 N N N N N N 26.416 48.636 16.726 -0.463 0.587  -1.932 H5  A1IMJ 32 
A1IMJ H6  H6  H  0 1 N N N N N N 27.256 48.897 18.292 0.626  1.983  -1.748 H6  A1IMJ 33 
A1IMJ H7  H7  H  0 1 N N N N N N 31.339 48.711 16.679 -1.775 4.994  0.682  H7  A1IMJ 34 
A1IMJ H8  H8  H  0 1 N N N N N N 31.365 50.430 17.199 -1.755 3.668  1.868  H8  A1IMJ 35 
A1IMJ H9  H9  H  0 1 N N N N N N 28.510 50.455 11.413 -5.695 -0.250 0.470  H9  A1IMJ 36 
A1IMJ H10 H10 H  0 1 N N N N N N 26.241 49.501 14.906 -1.611 -0.609 -0.713 H10 A1IMJ 37 
A1IMJ H11 H11 H  0 1 N N N N N N 30.596 50.411 12.744 -5.404 2.175  0.778  H11 A1IMJ 38 
A1IMJ H12 H12 H  0 1 N N N N N N 24.558 49.849 17.211 2.074  -0.288 -1.689 H12 A1IMJ 39 
A1IMJ H13 H13 H  0 1 N N N N N N 25.526 52.588 20.505 0.094  -2.395 1.729  H13 A1IMJ 40 
A1IMJ H14 H14 H  0 1 N N N N N N 21.045 50.982 16.975 4.720  1.594  1.161  H14 A1IMJ 41 
A1IMJ H15 H15 H  0 1 N N N N N N 22.506 50.031 16.542 3.630  1.494  -0.243 H15 A1IMJ 42 
A1IMJ H16 H16 H  0 1 N N N N N N 22.362 52.569 18.238 2.610  0.434  1.754  H16 A1IMJ 43 
A1IMJ H17 H17 H  0 1 N N N N N N 22.826 50.918 18.770 4.002  -0.668 1.881  H17 A1IMJ 44 
# 
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 
A1IMJ BR  C14 SING N N 1  
A1IMJ C13 C14 SING Y N 2  
A1IMJ C13 C12 DOUB Y N 3  
A1IMJ C14 C15 DOUB Y N 4  
A1IMJ C12 C11 SING Y N 5  
A1IMJ C15 C16 SING Y N 6  
A1IMJ F1  C4  SING N N 7  
A1IMJ C11 C16 DOUB Y N 8  
A1IMJ C11 O4  SING N N 9  
A1IMJ C5  C4  SING N N 10 
A1IMJ C5  C6  SING N N 11 
A1IMJ C16 N1  SING N N 12 
A1IMJ O4  C10 SING N N 13 
A1IMJ C4  F   SING N N 14 
A1IMJ C4  C3  SING N N 15 
A1IMJ C6  C1  SING N N 16 
A1IMJ N1  C8  SING N N 17 
A1IMJ N1  C9  SING N N 18 
A1IMJ C10 C9  SING N N 19 
A1IMJ C3  C2  SING N N 20 
A1IMJ C8  C7  SING N N 21 
A1IMJ C9  O3  DOUB N N 22 
A1IMJ N   C7  SING N N 23 
A1IMJ N   C1  SING N N 24 
A1IMJ C7  O2  DOUB N N 25 
A1IMJ C1  C2  SING N N 26 
A1IMJ C1  C   SING N N 27 
A1IMJ O1  C   DOUB N N 28 
A1IMJ C   O   SING N N 29 
A1IMJ C5  H1  SING N N 30 
A1IMJ C5  H2  SING N N 31 
A1IMJ C6  H3  SING N N 32 
A1IMJ C6  H4  SING N N 33 
A1IMJ C8  H5  SING N N 34 
A1IMJ C8  H6  SING N N 35 
A1IMJ C10 H7  SING N N 36 
A1IMJ C10 H8  SING N N 37 
A1IMJ C13 H9  SING N N 38 
A1IMJ C15 H10 SING N N 39 
A1IMJ C12 H11 SING N N 40 
A1IMJ N   H12 SING N N 41 
A1IMJ O   H13 SING N N 42 
A1IMJ C3  H14 SING N N 43 
A1IMJ C3  H15 SING N N 44 
A1IMJ C2  H16 SING N N 45 
A1IMJ C2  H17 SING N N 46 
# 
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 
A1IMJ InChI            InChI                1.06  "InChI=1S/C17H17BrF2N2O5/c18-10-1-2-12-11(7-10)22(14(24)9-27-12)8-13(23)21-16(15(25)26)3-5-17(19,20)6-4-16/h1-2,7H,3-6,8-9H2,(H,21,23)(H,25,26)" 
A1IMJ InChIKey         InChI                1.06  YSUUSESRJZNQHW-UHFFFAOYSA-N                                                                                                                      
A1IMJ SMILES_CANONICAL CACTVS               3.385 "OC(=O)C1(CCC(F)(F)CC1)NC(=O)CN2C(=O)COc3ccc(Br)cc23"                                                                                            
A1IMJ SMILES           CACTVS               3.385 "OC(=O)C1(CCC(F)(F)CC1)NC(=O)CN2C(=O)COc3ccc(Br)cc23"                                                                                            
A1IMJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Br)N(C(=O)CO2)CC(=O)NC3(CCC(CC3)(F)F)C(=O)O"                                                                                          
A1IMJ SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Br)N(C(=O)CO2)CC(=O)NC3(CCC(CC3)(F)F)C(=O)O"                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1IMJ 
_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        "1-[2-(6-bromanyl-3-oxidanylidene-1,4-benzoxazin-4-yl)ethanoylamino]-4,4-bis(fluoranyl)cyclohexane-1-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IMJ "Create component" 2024-08-23 PDBE 
A1IMJ "Initial release"  2025-01-22 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IMJ 
_pdbx_chem_comp_synonyms.name         "1-[2-(6-bromo-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamido]-4,4-difluorocyclohexane-1-carboxylic acid" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
