data_A1IW8
# 
_chem_comp.id                                    A1IW8 
_chem_comp.name                                  "(3R)-3-phenylazanylpiperidine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H12 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                        204.225 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IW8 
_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        9HTM 
_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 
A1IW8 C1  C1  C 0 1 N N N N N N 22.510 16.586 -7.457  -3.070 -0.221 -0.474 C1  A1IW8 1  
A1IW8 C2  C2  C 0 1 N N N N N N 22.607 17.909 -6.759  -2.626 -1.311 0.465  C2  A1IW8 2  
A1IW8 C4  C3  C 0 1 N N R N N N 24.778 18.294 -7.900  -0.633 0.090  0.971  C4  A1IW8 3  
A1IW8 C7  C4  C 0 1 Y N N N N N 26.463 20.285 -11.211 3.417  1.039  0.346  C7  A1IW8 4  
A1IW8 C9  C5  C 0 1 Y N N N N N 28.271 21.031 -9.850  3.767  -1.034 -0.805 C9  A1IW8 5  
A1IW8 C10 C6  C 0 1 Y N N N N N 27.774 20.309 -8.774  2.441  -1.369 -0.613 C10 A1IW8 6  
A1IW8 C11 C7  C 0 1 N N N N N N 24.806 16.824 -8.291  -1.185 1.104  0.004  C11 A1IW8 7  
A1IW8 O2  O1  O 0 1 N N N N N N 25.738 16.325 -8.872  -0.576 2.134  -0.189 O2  A1IW8 8  
A1IW8 N2  N1  N 0 1 N N N N N N 23.644 16.120 -8.078  -2.339 0.890  -0.646 N2  A1IW8 9  
A1IW8 O1  O2  O 0 1 N N N N N N 21.472 15.940 -7.506  -4.106 -0.352 -1.089 O1  A1IW8 10 
A1IW8 C3  C8  C 0 1 N N N N N N 23.993 18.534 -6.639  -1.793 -0.695 1.594  C3  A1IW8 11 
A1IW8 N1  N2  N 0 1 N N N N N N 26.108 18.868 -7.852  0.255  -0.831 0.259  N1  A1IW8 12 
A1IW8 C5  C9  C 0 1 Y N N N N N 26.606 19.558 -8.918  1.597  -0.496 0.062  C5  A1IW8 13 
A1IW8 C8  C10 C 0 1 Y N N N N N 27.630 21.005 -11.066 4.255  0.168  -0.327 C8  A1IW8 14 
A1IW8 C6  C11 C 0 1 Y N N N N N 25.944 19.549 -10.149 2.090  0.711  0.542  C6  A1IW8 15 
A1IW8 H1  H1  H 0 1 N N N N N N 21.970 18.619 -7.306  -3.500 -1.807 0.887  H1  A1IW8 16 
A1IW8 H2  H2  H 0 1 N N N N N N 22.215 17.775 -5.740  -2.022 -2.037 -0.079 H2  A1IW8 17 
A1IW8 H3  H3  H 0 1 N N N N N N 24.235 18.813 -8.704  -0.075 0.600  1.757  H3  A1IW8 18 
A1IW8 H4  H4  H 0 1 N N N N N N 25.946 20.292 -12.159 3.803  1.975  0.722  H4  A1IW8 19 
A1IW8 H5  H5  H 0 1 N N N N N N 29.169 21.619 -9.731  4.424  -1.712 -1.330 H5  A1IW8 20 
A1IW8 H6  H6  H 0 1 N N N N N N 28.291 20.328 -7.826  2.061  -2.308 -0.987 H6  A1IW8 21 
A1IW8 H7  H7  H 0 1 N N N N N N 23.622 15.176 -8.407  -2.656 1.565  -1.266 H7  A1IW8 22 
A1IW8 H8  H8  H 0 1 N N N N N N 24.524 18.082 -5.788  -2.415 -0.022 2.183  H8  A1IW8 23 
A1IW8 H9  H9  H 0 1 N N N N N N 23.891 19.617 -6.474  -1.398 -1.486 2.231  H9  A1IW8 24 
A1IW8 H10 H10 H 0 1 N N N N N N 26.740 18.112 -7.680  -0.088 -1.674 -0.076 H10 A1IW8 25 
A1IW8 H11 H11 H 0 1 N N N N N N 28.039 21.547 -11.906 5.292  0.427  -0.479 H11 A1IW8 26 
A1IW8 H12 H12 H 0 1 N N N N N N 25.037 18.976 -10.275 1.437  1.391  1.068  H12 A1IW8 27 
# 
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 
A1IW8 C7  C8  DOUB Y N 1  
A1IW8 C7  C6  SING Y N 2  
A1IW8 C8  C9  SING Y N 3  
A1IW8 C6  C5  DOUB Y N 4  
A1IW8 C9  C10 DOUB Y N 5  
A1IW8 C5  C10 SING Y N 6  
A1IW8 C5  N1  SING N N 7  
A1IW8 O2  C11 DOUB N N 8  
A1IW8 C11 N2  SING N N 9  
A1IW8 C11 C4  SING N N 10 
A1IW8 N2  C1  SING N N 11 
A1IW8 C4  N1  SING N N 12 
A1IW8 C4  C3  SING N N 13 
A1IW8 O1  C1  DOUB N N 14 
A1IW8 C1  C2  SING N N 15 
A1IW8 C2  C3  SING N N 16 
A1IW8 C2  H1  SING N N 17 
A1IW8 C2  H2  SING N N 18 
A1IW8 C4  H3  SING N N 19 
A1IW8 C7  H4  SING N N 20 
A1IW8 C9  H5  SING N N 21 
A1IW8 C10 H6  SING N N 22 
A1IW8 N2  H7  SING N N 23 
A1IW8 C3  H8  SING N N 24 
A1IW8 C3  H9  SING N N 25 
A1IW8 N1  H10 SING N N 26 
A1IW8 C8  H11 SING N N 27 
A1IW8 C6  H12 SING N N 28 
# 
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 
A1IW8 InChI            InChI                1.06  "InChI=1S/C11H12N2O2/c14-10-7-6-9(11(15)13-10)12-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14,15)/t9-/m1/s1" 
A1IW8 InChIKey         InChI                1.06  IMJAVZDZCOZXOZ-SECBINFHSA-N                                                                             
A1IW8 SMILES_CANONICAL CACTVS               3.385 "O=C1CC[C@@H](Nc2ccccc2)C(=O)N1"                                                                        
A1IW8 SMILES           CACTVS               3.385 "O=C1CC[CH](Nc2ccccc2)C(=O)N1"                                                                          
A1IW8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)N[C@@H]2CCC(=O)NC2=O"                                                                        
A1IW8 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC2CCC(=O)NC2=O"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1IW8 
_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-phenylazanylpiperidine-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 
A1IW8 "Create component" 2024-12-19 PDBE 
A1IW8 "Modify name"      2025-02-26 PDBE 
A1IW8 "Initial release"  2025-10-29 RCSB 
# 
