data_A1IW6
# 
_chem_comp.id                                    A1IW6 
_chem_comp.name                                  "(3~{S})-3-indol-1-ylpiperidine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 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                        228.247 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IW6 
_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        9HTO 
_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 
A1IW6 C1  C1  C 0 1 N N N N N N 22.294 16.815 -7.385  -3.647 -0.317 0.077  C1  A1IW6 1  
A1IW6 C2  C2  C 0 1 N N N N N N 22.387 18.091 -6.607  -2.929 -1.083 1.156  C2  A1IW6 2  
A1IW6 C3  C3  C 0 1 N N N N N N 23.495 19.020 -7.088  -1.558 -0.443 1.400  C3  A1IW6 3  
A1IW6 C4  C4  C 0 1 N N S N N N 24.818 18.291 -7.295  -0.798 -0.396 0.070  C4  A1IW6 4  
A1IW6 C9  C5  C 0 1 Y N N N N N 25.314 19.441 -10.425 2.155  -1.484 -0.395 C9  A1IW6 5  
A1IW6 O2  O1  O 0 1 N N N N N N 25.609 16.447 -8.565  -1.081 0.945  -1.840 O2  A1IW6 6  
A1IW6 O1  O2  O 0 1 N N N N N N 21.303 16.108 -7.385  -4.858 -0.279 0.081  O1  A1IW6 7  
A1IW6 N1  N1  N 0 1 N N N N N N 23.407 16.434 -8.101  -2.972 0.329  -0.886 N1  A1IW6 8  
A1IW6 C12 C6  C 0 1 Y N N N N N 27.564 21.137 -10.371 4.029  0.488  0.203  C12 A1IW6 9  
A1IW6 C13 C7  C 0 1 N N N N N N 24.660 16.998 -8.053  -1.632 0.333  -0.950 C13 A1IW6 10 
A1IW6 N2  N2  N 0 1 Y N N N N N 25.835 19.155 -7.951  0.474  0.308  0.258  N2  A1IW6 11 
A1IW6 C6  C8  C 0 1 Y N N N N N 27.610 20.505 -7.849  1.898  1.939  0.743  C6  A1IW6 12 
A1IW6 C8  C9  C 0 1 Y N N N N N 26.026 19.641 -9.247  1.719  -0.235 0.034  C8  A1IW6 13 
A1IW6 C10 C10 C 0 1 Y N N N N N 25.759 20.077 -11.578 3.505  -1.732 -0.520 C10 A1IW6 14 
A1IW6 C11 C11 C 0 1 Y N N N N N 26.894 20.896 -11.555 4.436  -0.747 -0.221 C11 A1IW6 15 
A1IW6 C7  C12 C 0 1 Y N N N N N 27.155 20.485 -9.204  2.666  0.762  0.330  C7  A1IW6 16 
A1IW6 C5  C13 C 0 1 Y N N N N N 26.782 19.734 -7.119  0.600  1.602  0.682  C5  A1IW6 17 
A1IW6 H1  H1  H 0 1 N N N N N N 21.427 18.621 -6.693  -3.514 -1.053 2.075  H1  A1IW6 18 
A1IW6 H2  H2  H 0 1 N N N N N N 22.575 17.842 -5.552  -2.797 -2.119 0.841  H2  A1IW6 19 
A1IW6 H3  H3  H 0 1 N N N N N N 23.642 19.812 -6.339  -1.689 0.569  1.783  H3  A1IW6 20 
A1IW6 H4  H4  H 0 1 N N N N N N 23.188 19.471 -8.043  -1.000 -1.038 2.123  H4  A1IW6 21 
A1IW6 H5  H5  H 0 1 N N N N N N 25.201 18.035 -6.296  -0.605 -1.411 -0.276 H5  A1IW6 22 
A1IW6 H6  H6  H 0 1 N N N N N N 24.439 18.808 -10.443 1.439  -2.259 -0.626 H6  A1IW6 23 
A1IW6 H7  H7  H 0 1 N N N N N N 23.291 15.661 -8.725  -3.472 0.804  -1.568 H7  A1IW6 24 
A1IW6 H8  H8  H 0 1 N N N N N N 28.397 21.824 -10.347 4.759  1.251  0.429  H8  A1IW6 25 
A1IW6 H9  H9  H 0 1 N N N N N N 28.468 21.044 -7.476  2.301  2.895  1.045  H9  A1IW6 26 
A1IW6 H10 H10 H 0 1 N N N N N N 25.222 19.937 -12.504 3.842  -2.702 -0.853 H10 A1IW6 27 
A1IW6 H11 H11 H 0 1 N N N N N N 27.249 21.344 -12.471 5.490  -0.957 -0.323 H11 A1IW6 28 
A1IW6 H12 H12 H 0 1 N N N N N N 26.845 19.589 -6.051  -0.222 2.257  0.928  H12 A1IW6 29 
# 
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 
A1IW6 C10 C11 DOUB Y N 1  
A1IW6 C10 C9  SING Y N 2  
A1IW6 C11 C12 SING Y N 3  
A1IW6 C9  C8  DOUB Y N 4  
A1IW6 C12 C7  DOUB Y N 5  
A1IW6 C8  C7  SING Y N 6  
A1IW6 C8  N2  SING Y N 7  
A1IW6 C7  C6  SING Y N 8  
A1IW6 O2  C13 DOUB N N 9  
A1IW6 N1  C13 SING N N 10 
A1IW6 N1  C1  SING N N 11 
A1IW6 C13 C4  SING N N 12 
A1IW6 N2  C4  SING N N 13 
A1IW6 N2  C5  SING Y N 14 
A1IW6 C6  C5  DOUB Y N 15 
A1IW6 C1  O1  DOUB N N 16 
A1IW6 C1  C2  SING N N 17 
A1IW6 C4  C3  SING N N 18 
A1IW6 C3  C2  SING N N 19 
A1IW6 C2  H1  SING N N 20 
A1IW6 C2  H2  SING N N 21 
A1IW6 C3  H3  SING N N 22 
A1IW6 C3  H4  SING N N 23 
A1IW6 C4  H5  SING N N 24 
A1IW6 C9  H6  SING N N 25 
A1IW6 N1  H7  SING N N 26 
A1IW6 C12 H8  SING N N 27 
A1IW6 C6  H9  SING N N 28 
A1IW6 C10 H10 SING N N 29 
A1IW6 C11 H11 SING N N 30 
A1IW6 C5  H12 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 
A1IW6 InChI            InChI                1.06  "InChI=1S/C13H12N2O2/c16-12-6-5-11(13(17)14-12)15-8-7-9-3-1-2-4-10(9)15/h1-4,7-8,11H,5-6H2,(H,14,16,17)/t11-/m0/s1" 
A1IW6 InChIKey         InChI                1.06  PECBNOFEMHFECB-NSHDSACASA-N                                                                                         
A1IW6 SMILES_CANONICAL CACTVS               3.385 "O=C1CC[C@H](n2ccc3ccccc23)C(=O)N1"                                                                                 
A1IW6 SMILES           CACTVS               3.385 "O=C1CC[CH](n2ccc3ccccc23)C(=O)N1"                                                                                  
A1IW6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)ccn2[C@H]3CCC(=O)NC3=O"                                                                                 
A1IW6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)ccn2C3CCC(=O)NC3=O"                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IW6 
_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-indol-1-ylpiperidine-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 
A1IW6 "Create component" 2024-12-19 PDBE 
A1IW6 "Initial release"  2025-10-29 RCSB 
# 
