data_A1AW8
# 
_chem_comp.id                                    A1AW8 
_chem_comp.name                                  "(1m)-1-(2,4-difluorophenyl)-4-methylpiperidine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H11 F2 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-10 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        239.218 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AW8 
_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        7H9M 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AW8 C1  C1  C 0 1 N N N N N N -13.211 -15.924 -28.455 4.939  0.007  0.186  C1  A1AW8 1  
A1AW8 C2  C2  C 0 1 N N N N N N -13.019 -17.210 -27.661 3.417  0.005  0.336  C2  A1AW8 2  
A1AW8 C3  C3  C 0 1 N N N N N N -13.806 -17.195 -26.398 2.830  1.244  -0.350 C3  A1AW8 3  
A1AW8 C4  C4  C 0 1 N N N N N N -13.621 -18.464 -25.606 1.327  1.174  -0.296 C4  A1AW8 4  
A1AW8 C5  C5  C 0 1 N N N N N N -13.159 -19.688 -27.731 1.332  -1.179 -0.282 C5  A1AW8 5  
A1AW8 C6  C6  C 0 1 N N N N N N -13.346 -18.400 -28.489 2.835  -1.244 -0.335 C6  A1AW8 6  
A1AW8 C7  C7  C 0 1 Y N N N N N -13.049 -20.854 -25.588 -0.718 -0.006 -0.233 C7  A1AW8 7  
A1AW8 N1  N1  N 0 1 N N N N N N -13.300 -19.627 -26.332 0.685  -0.004 -0.272 N1  A1AW8 8  
A1AW8 O2  O1  O 0 1 N N N N N N -12.882 -20.734 -28.279 0.693  -2.209 -0.249 O2  A1AW8 9  
A1AW8 C10 C8  C 0 1 Y N N N N N -12.542 -23.184 -24.180 -3.486 0.000  -0.157 C10 A1AW8 10 
A1AW8 C11 C9  C 0 1 Y N N N N N -11.481 -22.513 -24.731 -2.763 0.009  1.024  C11 A1AW8 11 
A1AW8 C12 C10 C 0 1 Y N N N N N -11.768 -21.362 -25.421 -1.381 0.005  0.989  C12 A1AW8 12 
A1AW8 C8  C11 C 0 1 Y N N N N N -14.070 -21.580 -25.005 -1.445 -0.014 -1.414 C8  A1AW8 13 
A1AW8 C9  C12 C 0 1 Y N N N N N -13.832 -22.747 -24.298 -2.826 -0.011 -1.375 C9  A1AW8 14 
A1AW8 F1  F1  F 0 1 N N N N N N -12.295 -24.326 -23.490 -4.836 0.003  -0.122 F1  A1AW8 15 
A1AW8 F2  F2  F 0 1 N N N N N N -10.730 -20.681 -25.977 -0.675 0.013  2.141  F2  A1AW8 16 
A1AW8 O1  O2  O 0 1 N N N N N N -13.724 -18.501 -24.398 0.684  2.202  -0.274 O1  A1AW8 17 
A1AW8 H12 H1  H 0 1 N N N N N N -12.616 -15.971 -29.379 5.349  0.905  0.649  H12 A1AW8 18 
A1AW8 H14 H2  H 0 1 N N N N N N -14.275 -15.806 -28.709 5.353  -0.875 0.674  H14 A1AW8 19 
A1AW8 H13 H3  H 0 1 N N N N N N -12.881 -15.067 -27.850 5.200  -0.007 -0.872 H13 A1AW8 20 
A1AW8 H2  H4  H 0 1 N N N N N N -11.954 -17.272 -27.391 3.153  0.013  1.393  H2  A1AW8 21 
A1AW8 H33 H5  H 0 1 N N N N N N -13.479 -16.342 -25.785 3.172  2.141  0.166  H33 A1AW8 22 
A1AW8 H32 H6  H 0 1 N N N N N N -14.872 -17.082 -26.644 3.157  1.274  -1.389 H32 A1AW8 23 
A1AW8 H62 H7  H 0 1 N N N N N N -14.395 -18.329 -28.813 3.162  -1.286 -1.374 H62 A1AW8 24 
A1AW8 H63 H8  H 0 1 N N N N N N -12.689 -18.409 -29.371 3.180  -2.134 0.192  H63 A1AW8 25 
A1AW8 H11 H9  H 0 1 N N N N N N -10.468 -22.873 -24.627 -3.279 0.018  1.972  H11 A1AW8 26 
A1AW8 H8  H10 H 0 1 N N N N N N -15.086 -21.226 -25.104 -0.932 -0.023 -2.365 H8  A1AW8 27 
A1AW8 H9  H11 H 0 1 N N N N N N -14.646 -23.298 -23.851 -3.392 -0.018 -2.295 H9  A1AW8 28 
# 
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 
A1AW8 C1  C2  SING N N 1  
A1AW8 C2  C3  SING N N 2  
A1AW8 C2  C6  SING N N 3  
A1AW8 C3  C4  SING N N 4  
A1AW8 C4  O1  DOUB N N 5  
A1AW8 C4  N1  SING N N 6  
A1AW8 N1  C5  SING N N 7  
A1AW8 N1  C7  SING N N 8  
A1AW8 C5  O2  DOUB N N 9  
A1AW8 C5  C6  SING N N 10 
A1AW8 C7  C8  DOUB Y N 11 
A1AW8 C7  C12 SING Y N 12 
A1AW8 C8  C9  SING Y N 13 
A1AW8 C9  C10 DOUB Y N 14 
A1AW8 C10 F1  SING N N 15 
A1AW8 C10 C11 SING Y N 16 
A1AW8 C11 C12 DOUB Y N 17 
A1AW8 C12 F2  SING N N 18 
A1AW8 C1  H12 SING N N 19 
A1AW8 C1  H14 SING N N 20 
A1AW8 C1  H13 SING N N 21 
A1AW8 C2  H2  SING N N 22 
A1AW8 C3  H33 SING N N 23 
A1AW8 C3  H32 SING N N 24 
A1AW8 C6  H62 SING N N 25 
A1AW8 C6  H63 SING N N 26 
A1AW8 C11 H11 SING N N 27 
A1AW8 C8  H8  SING N N 28 
A1AW8 C9  H9  SING N N 29 
# 
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 
A1AW8 SMILES           ACDLabs              12.01 "Fc1cc(F)c(cc1)N1C(=O)CC(C)CC1=O"                                                          
A1AW8 InChI            InChI                1.06  "InChI=1S/C12H11F2NO2/c1-7-4-11(16)15(12(17)5-7)10-3-2-8(13)6-9(10)14/h2-3,6-7H,4-5H2,1H3" 
A1AW8 InChIKey         InChI                1.06  AZZBPDLRDYEBGU-UHFFFAOYSA-N                                                                
A1AW8 SMILES_CANONICAL CACTVS               3.385 "CC1CC(=O)N(C(=O)C1)c2ccc(F)cc2F"                                                          
A1AW8 SMILES           CACTVS               3.385 "CC1CC(=O)N(C(=O)C1)c2ccc(F)cc2F"                                                          
A1AW8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1CC(=O)N(C(=O)C1)c2ccc(cc2F)F"                                                          
A1AW8 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CC(=O)N(C(=O)C1)c2ccc(cc2F)F"                                                          
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1AW8 "SYSTEMATIC NAME" ACDLabs              12.01 "(1m)-1-(2,4-difluorophenyl)-4-methylpiperidine-2,6-dione"   
A1AW8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[2,4-bis(fluoranyl)phenyl]-4-methyl-piperidine-2,6-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AW8 "Create component" 2024-07-10 RCSB 
A1AW8 "Initial release"  2025-03-26 RCSB 
# 
