data_A1IW4
# 
_chem_comp.id                                    A1IW4 
_chem_comp.name                                  "(3~{S})-3-carbazol-9-ylpiperidine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 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                        278.305 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IW4 
_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        9HTQ 
_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 
A1IW4 C1  C1  C 0 1 N N N N N N 21.911 17.468 -7.585  -1.853 -0.415 -1.029 C1  A1IW4 1  
A1IW4 C2  C2  C 0 1 N N S N N N 22.274 18.700 -6.802  -1.074 -0.887 0.170  C2  A1IW4 2  
A1IW4 C3  C3  C 0 1 N N N N N N 21.037 19.575 -6.567  -1.782 -0.417 1.446  C3  A1IW4 3  
A1IW4 C4  C4  C 0 1 N N N N N N 19.937 18.778 -5.889  -3.229 -0.922 1.415  C4  A1IW4 4  
A1IW4 C5  C5  C 0 1 N N N N N N 19.637 17.500 -6.605  -3.890 -0.448 0.148  C5  A1IW4 5  
A1IW4 C6  C6  C 0 1 Y N N N N N 23.342 19.909 -8.756  1.443  -1.073 0.081  C6  A1IW4 6  
A1IW4 C7  C7  C 0 1 Y N N N N N 24.460 20.753 -8.943  2.533  -0.190 0.048  C7  A1IW4 7  
A1IW4 C8  C8  C 0 1 Y N N N N N 25.113 20.867 -7.661  1.970  1.172  0.077  C8  A1IW4 8  
A1IW4 C9  C9  C 0 1 Y N N N N N 24.397 20.049 -6.768  0.575  1.025  0.125  C9  A1IW4 9  
A1IW4 C15 C10 C 0 1 Y N N N N N 26.595 21.449 -5.889  1.724  3.557  0.100  C15 A1IW4 10 
A1IW4 O2  O1  O 0 1 N N N N N N 18.586 16.909 -6.450  -5.087 -0.257 0.139  O2  A1IW4 11 
A1IW4 N1  N1  N 0 1 N N N N N N 20.611 17.017 -7.462  -3.181 -0.234 -0.970 N1  A1IW4 12 
A1IW4 O1  O2  O 0 1 N N N N N N 22.740 16.859 -8.237  -1.268 -0.189 -2.066 O1  A1IW4 13 
A1IW4 N2  N2  N 0 1 Y N N N N N 23.322 19.500 -7.434  0.279  -0.326 0.127  N2  A1IW4 14 
A1IW4 C17 C11 C 0 1 Y N N N N N 24.760 19.946 -5.427  -0.229 2.160  0.161  C17 A1IW4 15 
A1IW4 C16 C12 C 0 1 Y N N N N N 25.855 20.664 -5.004  0.346  3.413  0.148  C16 A1IW4 16 
A1IW4 C14 C13 C 0 1 Y N N N N N 26.243 21.543 -7.218  2.537  2.444  0.065  C14 A1IW4 17 
A1IW4 C13 C14 C 0 1 Y N N N N N 24.693 21.318 -10.192 3.832  -0.689 -0.001 C13 A1IW4 18 
A1IW4 C12 C15 C 0 1 Y N N N N N 23.851 21.010 -11.235 4.042  -2.052 -0.017 C12 A1IW4 19 
A1IW4 C11 C16 C 0 1 Y N N N N N 22.749 20.175 -11.043 2.966  -2.925 0.015  C11 A1IW4 20 
A1IW4 C10 C17 C 0 1 Y N N N N N 22.481 19.600 -9.813  1.675  -2.444 0.059  C10 A1IW4 21 
A1IW4 H1  H1  H 0 1 N N N N N N 22.637 18.374 -5.816  -1.019 -1.975 0.164  H1  A1IW4 22 
A1IW4 H2  H2  H 0 1 N N N N N N 21.313 20.426 -5.927  -1.271 -0.824 2.319  H2  A1IW4 23 
A1IW4 H3  H3  H 0 1 N N N N N N 20.669 19.948 -7.534  -1.775 0.672  1.489  H3  A1IW4 24 
A1IW4 H4  H4  H 0 1 N N N N N N 19.023 19.390 -5.860  -3.235 -2.011 1.444  H4  A1IW4 25 
A1IW4 H5  H5  H 0 1 N N N N N N 20.253 18.542 -4.862  -3.769 -0.531 2.278  H5  A1IW4 26 
A1IW4 H6  H6  H 0 1 N N N N N N 27.456 21.991 -5.527  2.162  4.544  0.091  H6  A1IW4 27 
A1IW4 H7  H7  H 0 1 N N N N N N 20.344 16.259 -8.057  -3.647 0.063  -1.767 H7  A1IW4 28 
A1IW4 H8  H8  H 0 1 N N N N N N 24.201 19.324 -4.743  -1.303 2.059  0.198  H8  A1IW4 29 
A1IW4 H9  H9  H 0 1 N N N N N N 26.148 20.619 -3.965  -0.283 4.291  0.175  H9  A1IW4 30 
A1IW4 H10 H10 H 0 1 N N N N N N 26.835 22.132 -7.903  3.610  2.558  0.029  H10 A1IW4 31 
A1IW4 H11 H11 H 0 1 N N N N N N 25.525 21.990 -10.341 4.672  -0.011 -0.026 H11 A1IW4 32 
A1IW4 H12 H12 H 0 1 N N N N N N 24.045 21.420 -12.215 5.049  -2.440 -0.052 H12 A1IW4 33 
A1IW4 H13 H13 H 0 1 N N N N N N 22.090 19.973 -11.874 3.141  -3.990 0.002  H13 A1IW4 34 
A1IW4 H14 H14 H 0 1 N N N N N N 21.639 18.938 -9.675  0.843  -3.133 0.084  H14 A1IW4 35 
# 
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 
A1IW4 C12 C11 DOUB Y N 1  
A1IW4 C12 C13 SING Y N 2  
A1IW4 C11 C10 SING Y N 3  
A1IW4 C13 C7  DOUB Y N 4  
A1IW4 C10 C6  DOUB Y N 5  
A1IW4 C7  C6  SING Y N 6  
A1IW4 C7  C8  SING Y N 7  
A1IW4 C6  N2  SING Y N 8  
A1IW4 O1  C1  DOUB N N 9  
A1IW4 C8  C14 DOUB Y N 10 
A1IW4 C8  C9  SING Y N 11 
A1IW4 C1  N1  SING N N 12 
A1IW4 C1  C2  SING N N 13 
A1IW4 N1  C5  SING N N 14 
A1IW4 N2  C2  SING N N 15 
A1IW4 N2  C9  SING Y N 16 
A1IW4 C14 C15 SING Y N 17 
A1IW4 C2  C3  SING N N 18 
A1IW4 C9  C17 DOUB Y N 19 
A1IW4 C5  O2  DOUB N N 20 
A1IW4 C5  C4  SING N N 21 
A1IW4 C3  C4  SING N N 22 
A1IW4 C15 C16 DOUB Y N 23 
A1IW4 C17 C16 SING Y N 24 
A1IW4 C2  H1  SING N N 25 
A1IW4 C3  H2  SING N N 26 
A1IW4 C3  H3  SING N N 27 
A1IW4 C4  H4  SING N N 28 
A1IW4 C4  H5  SING N N 29 
A1IW4 C15 H6  SING N N 30 
A1IW4 N1  H7  SING N N 31 
A1IW4 C17 H8  SING N N 32 
A1IW4 C16 H9  SING N N 33 
A1IW4 C14 H10 SING N N 34 
A1IW4 C13 H11 SING N N 35 
A1IW4 C12 H12 SING N N 36 
A1IW4 C11 H13 SING N N 37 
A1IW4 C10 H14 SING N N 38 
# 
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 
A1IW4 InChI            InChI                1.06  "InChI=1S/C17H14N2O2/c20-16-10-9-15(17(21)18-16)19-13-7-3-1-5-11(13)12-6-2-4-8-14(12)19/h1-8,15H,9-10H2,(H,18,20,21)/t15-/m0/s1" 
A1IW4 InChIKey         InChI                1.06  FTULXIJEWZULEB-HNNXBMFYSA-N                                                                                                      
A1IW4 SMILES_CANONICAL CACTVS               3.385 "O=C1CC[C@H](n2c3ccccc3c4ccccc24)C(=O)N1"                                                                                        
A1IW4 SMILES           CACTVS               3.385 "O=C1CC[CH](n2c3ccccc3c4ccccc24)C(=O)N1"                                                                                         
A1IW4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c3ccccc3n2[C@H]4CCC(=O)NC4=O"                                                                                        
A1IW4 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c3ccccc3n2C4CCC(=O)NC4=O"                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1IW4 
_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-carbazol-9-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 
A1IW4 "Create component" 2024-12-19 PDBE 
A1IW4 "Initial release"  2025-10-29 RCSB 
# 
