data_A1IW9
# 
_chem_comp.id                                    A1IW9 
_chem_comp.name                                  "(3~{R})-3-phenoxypiperidine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H11 N O3" 
_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                        205.210 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IW9 
_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        9HTL 
_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 
A1IW9 N1  N1  N 0 1 N N N N N N 23.715 16.125 -8.230  2.427  0.990  0.425  N1  A1IW9 1  
A1IW9 C4  C1  C 0 1 N N R N N N 24.837 18.292 -8.053  0.592  -0.562 -0.196 C4  A1IW9 2  
A1IW9 C5  C2  C 0 1 Y N N N N N 26.614 19.486 -9.166  -1.755 -0.487 0.176  C5  A1IW9 3  
A1IW9 C6  C3  C 0 1 Y N N N N N 27.749 20.275 -9.072  -1.815 0.547  -0.747 C6  A1IW9 4  
A1IW9 C7  C4  C 0 1 Y N N N N N 28.209 20.938 -10.200 -3.036 1.090  -1.095 C7  A1IW9 5  
A1IW9 C8  C5  C 0 1 Y N N N N N 27.550 20.822 -11.402 -4.198 0.604  -0.524 C8  A1IW9 6  
A1IW9 C10 C6  C 0 1 Y N N N N N 25.929 19.376 -10.363 -2.923 -0.977 0.743  C10 A1IW9 7  
A1IW9 C11 C7  C 0 1 N N N N N N 24.874 16.837 -8.438  1.120  0.691  0.451  C11 A1IW9 8  
A1IW9 O3  O1  O 0 1 N N N N N N 25.831 16.336 -8.992  0.349  1.443  1.007  O3  A1IW9 9  
A1IW9 C9  C8  C 0 1 Y N N N N N 26.406 20.056 -11.479 -4.141 -0.426 0.396  C9  A1IW9 10 
A1IW9 C2  C9  C 0 1 N N N N N N 22.762 17.855 -6.738  2.938  -1.084 -0.841 C2  A1IW9 11 
A1IW9 C1  C10 C 0 1 N N N N N N 22.635 16.561 -7.483  3.338  0.200  -0.162 C1  A1IW9 12 
A1IW9 C3  C11 C 0 1 N N N N N N 24.140 18.495 -6.737  1.681  -1.640 -0.169 C3  A1IW9 13 
A1IW9 O1  O2  O 0 1 N N N N N N 21.614 15.911 -7.452  4.506  0.525  -0.147 O1  A1IW9 14 
A1IW9 O2  O3  O 0 1 N N N N N N 26.174 18.856 -8.013  -0.554 -1.024 0.521  O2  A1IW9 15 
A1IW9 H1  H1  H 0 1 N N N N N N 23.648 15.221 -8.652  2.725  1.813  0.844  H1  A1IW9 16 
A1IW9 H2  H2  H 0 1 N N N N N N 24.260 18.826 -8.822  0.317  -0.348 -1.229 H2  A1IW9 17 
A1IW9 H3  H3  H 0 1 N N N N N N 28.270 20.373 -8.131  -0.907 0.927  -1.192 H3  A1IW9 18 
A1IW9 H4  H4  H 0 1 N N N N N N 29.095 21.552 -10.134 -3.083 1.895  -1.813 H4  A1IW9 19 
A1IW9 H5  H5  H 0 1 N N N N N N 27.926 21.327 -12.279 -5.152 1.031  -0.798 H5  A1IW9 20 
A1IW9 H6  H6  H 0 1 N N N N N N 25.037 18.771 -10.430 -2.879 -1.782 1.462  H6  A1IW9 21 
A1IW9 H7  H7  H 0 1 N N N N N N 25.874 19.983 -12.416 -5.050 -0.804 0.840  H7  A1IW9 22 
A1IW9 H8  H8  H 0 1 N N N N N N 22.059 18.572 -7.188  2.732  -0.885 -1.892 H8  A1IW9 23 
A1IW9 H9  H9  H 0 1 N N N N N N 22.477 17.669 -5.692  3.746  -1.811 -0.759 H9  A1IW9 24 
A1IW9 H10 H10 H 0 1 N N N N N N 24.745 18.042 -5.938  1.908  -1.905 0.863  H10 A1IW9 25 
A1IW9 H11 H11 H 0 1 N N N N N N 24.034 19.574 -6.550  1.337  -2.522 -0.709 H11 A1IW9 26 
# 
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 
A1IW9 C9  C8  DOUB Y N 1  
A1IW9 C9  C10 SING Y N 2  
A1IW9 C8  C7  SING Y N 3  
A1IW9 C10 C5  DOUB Y N 4  
A1IW9 C7  C6  DOUB Y N 5  
A1IW9 C5  C6  SING Y N 6  
A1IW9 C5  O2  SING N N 7  
A1IW9 O3  C11 DOUB N N 8  
A1IW9 C11 N1  SING N N 9  
A1IW9 C11 C4  SING N N 10 
A1IW9 N1  C1  SING N N 11 
A1IW9 C4  O2  SING N N 12 
A1IW9 C4  C3  SING N N 13 
A1IW9 C1  O1  DOUB N N 14 
A1IW9 C1  C2  SING N N 15 
A1IW9 C2  C3  SING N N 16 
A1IW9 N1  H1  SING N N 17 
A1IW9 C4  H2  SING N N 18 
A1IW9 C6  H3  SING N N 19 
A1IW9 C7  H4  SING N N 20 
A1IW9 C8  H5  SING N N 21 
A1IW9 C10 H6  SING N N 22 
A1IW9 C9  H7  SING N N 23 
A1IW9 C2  H8  SING N N 24 
A1IW9 C2  H9  SING N N 25 
A1IW9 C3  H10 SING N N 26 
A1IW9 C3  H11 SING N N 27 
# 
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 
A1IW9 InChI            InChI                1.06  "InChI=1S/C11H11NO3/c13-10-7-6-9(11(14)12-10)15-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13,14)/t9-/m1/s1" 
A1IW9 InChIKey         InChI                1.06  OXYRJECCEIXMTM-SECBINFHSA-N                                                                         
A1IW9 SMILES_CANONICAL CACTVS               3.385 "O=C1CC[C@@H](Oc2ccccc2)C(=O)N1"                                                                    
A1IW9 SMILES           CACTVS               3.385 "O=C1CC[CH](Oc2ccccc2)C(=O)N1"                                                                      
A1IW9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)O[C@@H]2CCC(=O)NC2=O"                                                                    
A1IW9 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)OC2CCC(=O)NC2=O"                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1IW9 
_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~{R})-3-phenoxypiperidine-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 
A1IW9 "Create component" 2024-12-19 PDBE 
A1IW9 "Initial release"  2025-10-29 RCSB 
# 
