data_A1IW5
# 
_chem_comp.id                                    A1IW5 
_chem_comp.name                                  "(3~{S})-3-[methyl(phenyl)amino]piperidine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H14 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-19 
_chem_comp.pdbx_modified_date                    2025-10-24 
_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                        218.252 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IW5 
_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        9HTP 
_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 
A1IW5 C1  C1  C 0 1 N N N N N N 23.151 13.254 25.718 -3.438 -0.473 0.001  C1  A1IW5 1  
A1IW5 C2  C2  C 0 1 N N N N N N 24.315 13.386 26.638 -2.632 -1.363 0.909  C2  A1IW5 2  
A1IW5 C3  C3  C 0 1 N N N N N N 24.146 14.507 27.652 -1.352 -0.630 1.325  C3  A1IW5 3  
A1IW5 C4  C4  C 0 1 N N S N N N 23.857 15.817 26.924 -0.602 -0.201 0.059  C4  A1IW5 4  
A1IW5 C5  C5  C 0 1 N N N N N N 22.294 16.841 28.609 0.397  1.891  1.090  C5  A1IW5 5  
A1IW5 C6  C6  C 0 1 Y N N N N N 24.560 17.755 28.370 1.854  0.118  0.155  C6  A1IW5 6  
A1IW5 C10 C7  C 0 1 Y N N N N N 26.839 18.560 28.332 3.291  -1.526 -0.836 C10 A1IW5 7  
A1IW5 C11 C8  C 0 1 Y N N N N N 25.879 17.653 27.911 2.021  -1.054 -0.571 C11 A1IW5 8  
A1IW5 C12 C9  C 0 1 N N N N N N 22.717 15.675 25.911 -1.519 0.625  -0.803 C12 A1IW5 9  
A1IW5 O2  O1  O 0 1 N N N N N N 22.060 16.623 25.525 -1.047 1.474  -1.529 O2  A1IW5 10 
A1IW5 N2  N1  N 0 1 N N N N N N 22.443 14.404 25.453 -2.847 0.440  -0.784 N2  A1IW5 11 
A1IW5 O1  O2  O 0 1 N N N N N N 22.808 12.189 25.243 -4.645 -0.588 -0.025 O1  A1IW5 12 
A1IW5 N1  N2  N 0 1 N N N N N N 23.600 16.856 27.964 0.571  0.595  0.430  N1  A1IW5 13 
A1IW5 C9  C10 C 0 1 Y N N N N N 26.507 19.560 29.215 4.397  -0.833 -0.380 C9  A1IW5 14 
A1IW5 C8  C11 C 0 1 Y N N N N N 25.211 19.672 29.671 4.235  0.334  0.344  C8  A1IW5 15 
A1IW5 C7  C12 C 0 1 Y N N N N N 24.236 18.774 29.268 2.967  0.812  0.613  C7  A1IW5 16 
A1IW5 H1  H1  H 0 1 N N N N N N 24.442 12.438 27.181 -3.217 -1.605 1.796  H1  A1IW5 17 
A1IW5 H2  H2  H 0 1 N N N N N N 25.215 13.588 26.038 -2.371 -2.281 0.382  H2  A1IW5 18 
A1IW5 H3  H3  H 0 1 N N N N N N 23.308 14.269 28.324 -1.609 0.251  1.913  H3  A1IW5 19 
A1IW5 H4  H4  H 0 1 N N N N N N 25.070 14.611 28.240 -0.725 -1.295 1.918  H4  A1IW5 20 
A1IW5 H5  H5  H 0 1 N N N N N N 24.764 16.101 26.370 -0.282 -1.086 -0.491 H5  A1IW5 21 
A1IW5 H6  H6  H 0 1 N N N N N N 22.240 17.654 29.348 0.378  1.749  2.171  H6  A1IW5 22 
A1IW5 H7  H7  H 0 1 N N N N N N 21.509 16.982 27.851 1.225  2.548  0.824  H7  A1IW5 23 
A1IW5 H8  H8  H 0 1 N N N N N N 22.146 15.875 29.114 -0.542 2.341  0.766  H8  A1IW5 24 
A1IW5 H9  H9  H 0 1 N N N N N N 27.852 18.481 27.965 3.421  -2.437 -1.402 H9  A1IW5 25 
A1IW5 H10 H10 H 0 1 N N N N N N 26.150 16.864 27.225 1.157  -1.596 -0.928 H10 A1IW5 26 
A1IW5 H11 H11 H 0 1 N N N N N N 21.641 14.307 24.863 -3.402 0.988  -1.361 H11 A1IW5 27 
A1IW5 H12 H12 H 0 1 N N N N N N 27.261 20.257 29.551 5.390  -1.204 -0.589 H12 A1IW5 28 
A1IW5 H13 H13 H 0 1 N N N N N N 24.952 20.470 30.351 5.101  0.873  0.699  H13 A1IW5 29 
A1IW5 H14 H14 H 0 1 N N N N N N 23.229 18.862 29.647 2.842  1.723  1.178  H14 A1IW5 30 
# 
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 
A1IW5 O1  C1  DOUB N N 1  
A1IW5 N2  C1  SING N N 2  
A1IW5 N2  C12 SING N N 3  
A1IW5 O2  C12 DOUB N N 4  
A1IW5 C1  C2  SING N N 5  
A1IW5 C12 C4  SING N N 6  
A1IW5 C2  C3  SING N N 7  
A1IW5 C4  C3  SING N N 8  
A1IW5 C4  N1  SING N N 9  
A1IW5 C11 C10 DOUB Y N 10 
A1IW5 C11 C6  SING Y N 11 
A1IW5 N1  C6  SING N N 12 
A1IW5 N1  C5  SING N N 13 
A1IW5 C10 C9  SING Y N 14 
A1IW5 C6  C7  DOUB Y N 15 
A1IW5 C9  C8  DOUB Y N 16 
A1IW5 C7  C8  SING Y N 17 
A1IW5 C2  H1  SING N N 18 
A1IW5 C2  H2  SING N N 19 
A1IW5 C3  H3  SING N N 20 
A1IW5 C3  H4  SING N N 21 
A1IW5 C4  H5  SING N N 22 
A1IW5 C5  H6  SING N N 23 
A1IW5 C5  H7  SING N N 24 
A1IW5 C5  H8  SING N N 25 
A1IW5 C10 H9  SING N N 26 
A1IW5 C11 H10 SING N N 27 
A1IW5 N2  H11 SING N N 28 
A1IW5 C9  H12 SING N N 29 
A1IW5 C8  H13 SING N N 30 
A1IW5 C7  H14 SING N N 31 
# 
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 
A1IW5 InChI            InChI                1.06  "InChI=1S/C12H14N2O2/c1-14(9-5-3-2-4-6-9)10-7-8-11(15)13-12(10)16/h2-6,10H,7-8H2,1H3,(H,13,15,16)/t10-/m0/s1" 
A1IW5 InChIKey         InChI                1.06  SVQCBKFBNAEURT-JTQLQIEISA-N                                                                                   
A1IW5 SMILES_CANONICAL CACTVS               3.385 "CN([C@H]1CCC(=O)NC1=O)c2ccccc2"                                                                              
A1IW5 SMILES           CACTVS               3.385 "CN([CH]1CCC(=O)NC1=O)c2ccccc2"                                                                               
A1IW5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(c1ccccc1)[C@H]2CCC(=O)NC2=O"                                                                              
A1IW5 SMILES           "OpenEye OEToolkits" 2.0.7 "CN(c1ccccc1)C2CCC(=O)NC2=O"                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1IW5 
_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~{S})-3-[methyl(phenyl)amino]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 
A1IW5 "Create component" 2024-12-19 PDBE 
A1IW5 "Initial release"  2025-10-29 RCSB 
# 
