data_A1I4P
# 
_chem_comp.id                                    A1I4P 
_chem_comp.name                                  "(3S)-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                     2025-02-26 
_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                     A1I4P 
_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 
A1I4P C1  C1  C 0 1 N N N N N N 24.232 -14.822 -2.438 -3.389 0.196  -0.141 C1  A1I4P 1  
A1I4P C2  C2  C 0 1 N N N N N N 25.397 -14.022 -1.936 -2.993 -1.083 -0.830 C2  A1I4P 2  
A1I4P C4  C3  C 0 1 N N S N N N 24.459 -14.025 0.365  -0.638 -0.545 -0.231 C4  A1I4P 3  
A1I4P C7  C4  C 0 1 Y N N N N N 26.913 -16.363 3.837  3.164  0.998  -1.159 C7  A1I4P 4  
A1I4P C9  C5  C 0 1 Y N N N N N 25.433 -17.768 2.593  4.179  -0.391 0.510  C9  A1I4P 5  
A1I4P C10 C6  C 0 1 Y N N N N N 24.829 -16.655 2.026  2.943  -0.916 0.830  C10 A1I4P 6  
A1I4P C11 C7  C 0 1 N N N N N N 23.282 -14.870 -0.151 -1.162 0.705  0.425  C11 A1I4P 7  
A1I4P O2  O1  O 0 1 N N N N N N 22.365 -15.212 0.575  -0.385 1.464  0.962  O2  A1I4P 8  
A1I4P N2  N1  N 0 1 N N N N N N 23.322 -15.248 -1.480 -2.471 0.995  0.426  N2  A1I4P 9  
A1I4P O1  O2  O 0 1 N N N N N N 24.084 -15.099 -3.620 -4.558 0.513  -0.102 O1  A1I4P 10 
A1I4P C3  C8  C 0 1 N N N N N N 25.715 -14.270 -0.466 -1.719 -1.631 -0.179 C3  A1I4P 11 
A1I4P N1  N2  N 0 1 N N N N N N 24.707 -14.225 1.815  0.557  -1.008 0.479  N1  A1I4P 12 
A1I4P C5  C9  C 0 1 Y N N N N N 25.264 -15.368 2.375  1.809  -0.479 0.158  C5  A1I4P 13 
A1I4P C8  C10 C 0 1 Y N N N N N 26.462 -17.624 3.499  4.290  0.564  -0.484 C8  A1I4P 14 
A1I4P C6  C11 C 0 1 Y N N N N N 26.314 -15.234 3.299  1.924  0.481  -0.840 C6  A1I4P 15 
A1I4P H1  H1  H 0 1 N N N N N N 26.283 -14.284 -2.533 -3.796 -1.813 -0.731 H1  A1I4P 16 
A1I4P H2  H2  H 0 1 N N N N N N 25.169 -12.954 -2.068 -2.807 -0.885 -1.886 H2  A1I4P 17 
A1I4P H3  H3  H 0 1 N N N N N N 24.180 -12.971 0.221  -0.385 -0.333 -1.270 H3  A1I4P 18 
A1I4P H4  H4  H 0 1 N N N N N N 27.738 -16.256 4.525  3.254  1.744  -1.934 H4  A1I4P 19 
A1I4P H5  H5  H 0 1 N N N N N N 25.094 -18.757 2.322  5.061  -0.728 1.035  H5  A1I4P 20 
A1I4P H6  H6  H 0 1 N N N N N N 24.024 -16.780 1.316  2.857  -1.663 1.606  H6  A1I4P 21 
A1I4P H7  H7  H 0 1 N N N N N N 22.623 -15.896 -1.783 -2.767 1.814  0.853  H7  A1I4P 22 
A1I4P H8  H8  H 0 1 N N N N N N 26.049 -15.310 -0.332 -1.922 -1.896 0.858  H8  A1I4P 23 
A1I4P H9  H9  H 0 1 N N N N N N 26.511 -13.584 -0.141 -1.379 -2.512 -0.725 H9  A1I4P 24 
A1I4P H10 H10 H 0 1 N N N N N N 25.307 -13.473 2.090  0.478  -1.681 1.173  H10 A1I4P 25 
A1I4P H11 H11 H 0 1 N N N N N N 26.915 -18.497 3.944  5.258  0.974  -0.732 H11 A1I4P 26 
A1I4P H12 H12 H 0 1 N N N N N N 26.655 -14.251 3.590  1.044  0.824  -1.364 H12 A1I4P 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 
A1I4P O1  C1  DOUB N N 1  
A1I4P C1  C2  SING N N 2  
A1I4P C1  N2  SING N N 3  
A1I4P C2  C3  SING N N 4  
A1I4P N2  C11 SING N N 5  
A1I4P C3  C4  SING N N 6  
A1I4P C11 C4  SING N N 7  
A1I4P C11 O2  DOUB N N 8  
A1I4P C4  N1  SING N N 9  
A1I4P N1  C5  SING N N 10 
A1I4P C10 C5  DOUB Y N 11 
A1I4P C10 C9  SING Y N 12 
A1I4P C5  C6  SING Y N 13 
A1I4P C9  C8  DOUB Y N 14 
A1I4P C6  C7  DOUB Y N 15 
A1I4P C8  C7  SING Y N 16 
A1I4P C2  H1  SING N N 17 
A1I4P C2  H2  SING N N 18 
A1I4P C4  H3  SING N N 19 
A1I4P C7  H4  SING N N 20 
A1I4P C9  H5  SING N N 21 
A1I4P C10 H6  SING N N 22 
A1I4P N2  H7  SING N N 23 
A1I4P C3  H8  SING N N 24 
A1I4P C3  H9  SING N N 25 
A1I4P N1  H10 SING N N 26 
A1I4P C8  H11 SING N N 27 
A1I4P 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 
A1I4P 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-/m0/s1" 
A1I4P InChIKey         InChI                1.06  IMJAVZDZCOZXOZ-VIFPVBQESA-N                                                                             
A1I4P SMILES_CANONICAL CACTVS               3.385 "O=C1CC[C@H](Nc2ccccc2)C(=O)N1"                                                                         
A1I4P SMILES           CACTVS               3.385 "O=C1CC[CH](Nc2ccccc2)C(=O)N1"                                                                          
A1I4P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)N[C@H]2CCC(=O)NC2=O"                                                                         
A1I4P SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC2CCC(=O)NC2=O"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1I4P 
_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-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 
A1I4P "Create component" 2025-02-26 PDBE 
A1I4P "Initial release"  2025-10-29 RCSB 
# 
