data_A1IW7
# 
_chem_comp.id                                    A1IW7 
_chem_comp.name                                  "(3R)-3-(3,4-dihydro-2H-quinolin-1-yl)piperidine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 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                        244.289 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IW7 
_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        9HTN 
_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 
A1IW7 C1  C1  C 0 1 N N N N N N 22.710 16.950 -7.570  3.527  0.371  0.262  C1  A1IW7 1  
A1IW7 C2  C2  C 0 1 N N N N N N 22.851 18.153 -6.688  3.347  -0.067 -1.168 C2  A1IW7 2  
A1IW7 C3  C3  C 0 1 N N N N N N 24.122 18.983 -6.793  2.036  -0.849 -1.294 C3  A1IW7 3  
A1IW7 C4  C4  C 0 1 N N R N N N 24.959 18.680 -8.016  0.892  0.027  -0.771 C4  A1IW7 4  
A1IW7 C5  C5  C 0 1 Y N N N N N 27.159 20.040 -7.171  -1.449 0.075  -0.481 C5  A1IW7 5  
A1IW7 O1  O1  O 0 1 N N N N N N 21.659 16.332 -7.635  4.646  0.513  0.703  O1  A1IW7 6  
A1IW7 O2  O2  O 0 1 N N N N N N 25.988 16.645 -8.787  0.295  0.683  1.406  O2  A1IW7 7  
A1IW7 N1  N1  N 0 1 N N N N N N 26.282 19.380 -8.112  -0.360 -0.741 -0.783 N1  A1IW7 8  
A1IW7 C6  C6  C 0 1 Y N N N N N 27.128 19.759 -5.801  -1.410 1.398  -0.923 C6  A1IW7 9  
A1IW7 C7  C7  C 0 1 Y N N N N N 27.942 20.451 -4.913  -2.460 2.253  -0.663 C7  A1IW7 10 
A1IW7 C8  C8  C 0 1 Y N N N N N 28.814 21.416 -5.371  -3.562 1.798  0.040  C8  A1IW7 11 
A1IW7 C9  C9  C 0 1 Y N N N N N 28.881 21.683 -6.727  -3.605 0.491  0.480  C9  A1IW7 12 
A1IW7 C10 C10 C 0 1 Y N N N N N 28.037 21.038 -7.639  -2.552 -0.373 0.225  C10 A1IW7 13 
A1IW7 C11 C11 C 0 1 N N N N N N 28.119 21.379 -9.102  -2.648 -1.785 0.745  C11 A1IW7 14 
A1IW7 C12 C12 C 0 1 N N N N N N 26.843 21.006 -9.815  -1.603 -2.662 0.052  C12 A1IW7 15 
A1IW7 C13 C13 C 0 1 N N N N N N 26.553 19.562 -9.536  -0.263 -1.916 0.085  C13 A1IW7 16 
A1IW7 C14 C14 C 0 1 N N N N N N 25.015 17.189 -8.329  1.205  0.460  0.637  C14 A1IW7 17 
A1IW7 N2  N2  N 0 1 N N N N N N 23.815 16.522 -8.265  2.471  0.611  1.054  N2  A1IW7 18 
A1IW7 H1  H1  H 0 1 N N N N N N 22.007 18.821 -6.912  3.312  0.810  -1.816 H1  A1IW7 19 
A1IW7 H2  H2  H 0 1 N N N N N N 22.776 17.804 -5.648  4.182  -0.703 -1.462 H2  A1IW7 20 
A1IW7 H3  H3  H 0 1 N N N N N N 24.734 18.792 -5.899  1.857  -1.098 -2.340 H3  A1IW7 21 
A1IW7 H4  H4  H 0 1 N N N N N N 23.839 20.046 -6.823  2.098  -1.765 -0.705 H4  A1IW7 22 
A1IW7 H5  H5  H 0 1 N N N N N N 24.374 19.101 -8.847  0.787  0.906  -1.407 H5  A1IW7 23 
A1IW7 H6  H6  H 0 1 N N N N N N 26.463 18.994 -5.429  -0.552 1.755  -1.473 H6  A1IW7 24 
A1IW7 H7  H7  H 0 1 N N N N N N 27.891 20.232 -3.857  -2.422 3.276  -1.006 H7  A1IW7 25 
A1IW7 H8  H8  H 0 1 N N N N N N 29.439 21.959 -4.677  -4.386 2.466  0.243  H8  A1IW7 26 
A1IW7 H9  H9  H 0 1 N N N N N N 29.599 22.404 -7.089  -4.467 0.138  1.027  H9  A1IW7 27 
A1IW7 H10 H10 H 0 1 N N N N N N 28.958 20.829 -9.553  -2.469 -1.789 1.820  H10 A1IW7 28 
A1IW7 H11 H11 H 0 1 N N N N N N 28.289 22.460 -9.211  -3.644 -2.180 0.542  H11 A1IW7 29 
A1IW7 H12 H12 H 0 1 N N N N N N 26.964 21.159 -10.898 -1.509 -3.611 0.579  H12 A1IW7 30 
A1IW7 H13 H13 H 0 1 N N N N N N 26.015 21.630 -9.447  -1.900 -2.841 -0.982 H13 A1IW7 31 
A1IW7 H14 H14 H 0 1 N N N N N N 25.675 19.246 -10.119 0.530  -2.572 -0.275 H14 A1IW7 32 
A1IW7 H15 H15 H 0 1 N N N N N N 27.422 18.952 -9.824  -0.045 -1.600 1.105  H15 A1IW7 33 
A1IW7 H16 H16 H 0 1 N N N N N N 23.740 15.658 -8.763  2.630  0.906  1.964  H16 A1IW7 34 
# 
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 
A1IW7 C12 C13 SING N N 1  
A1IW7 C12 C11 SING N N 2  
A1IW7 C13 N1  SING N N 3  
A1IW7 C11 C10 SING N N 4  
A1IW7 O2  C14 DOUB N N 5  
A1IW7 C14 N2  SING N N 6  
A1IW7 C14 C4  SING N N 7  
A1IW7 N2  C1  SING N N 8  
A1IW7 N1  C4  SING N N 9  
A1IW7 N1  C5  SING N N 10 
A1IW7 C4  C3  SING N N 11 
A1IW7 C10 C5  DOUB Y N 12 
A1IW7 C10 C9  SING Y N 13 
A1IW7 O1  C1  DOUB N N 14 
A1IW7 C1  C2  SING N N 15 
A1IW7 C5  C6  SING Y N 16 
A1IW7 C3  C2  SING N N 17 
A1IW7 C9  C8  DOUB Y N 18 
A1IW7 C6  C7  DOUB Y N 19 
A1IW7 C8  C7  SING Y N 20 
A1IW7 C2  H1  SING N N 21 
A1IW7 C2  H2  SING N N 22 
A1IW7 C3  H3  SING N N 23 
A1IW7 C3  H4  SING N N 24 
A1IW7 C4  H5  SING N N 25 
A1IW7 C6  H6  SING N N 26 
A1IW7 C7  H7  SING N N 27 
A1IW7 C8  H8  SING N N 28 
A1IW7 C9  H9  SING N N 29 
A1IW7 C11 H10 SING N N 30 
A1IW7 C11 H11 SING N N 31 
A1IW7 C12 H12 SING N N 32 
A1IW7 C12 H13 SING N N 33 
A1IW7 C13 H14 SING N N 34 
A1IW7 C13 H15 SING N N 35 
A1IW7 N2  H16 SING N N 36 
# 
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 
A1IW7 InChI            InChI                1.06  "InChI=1S/C14H16N2O2/c17-13-8-7-12(14(18)15-13)16-9-3-5-10-4-1-2-6-11(10)16/h1-2,4,6,12H,3,5,7-9H2,(H,15,17,18)/t12-/m1/s1" 
A1IW7 InChIKey         InChI                1.06  CTVSVGOYYDMZNQ-GFCCVEGCSA-N                                                                                                 
A1IW7 SMILES_CANONICAL CACTVS               3.385 "O=C1CC[C@@H](N2CCCc3ccccc23)C(=O)N1"                                                                                       
A1IW7 SMILES           CACTVS               3.385 "O=C1CC[CH](N2CCCc3ccccc23)C(=O)N1"                                                                                         
A1IW7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)CCCN2[C@@H]3CCC(=O)NC3=O"                                                                                       
A1IW7 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)CCCN2C3CCC(=O)NC3=O"                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1IW7 
_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-(3,4-dihydro-2~{H}-quinolin-1-yl)piperidine-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 
A1IW7 "Create component" 2024-12-19 PDBE 
A1IW7 "Modify name"      2025-02-26 PDBE 
A1IW7 "Initial release"  2025-10-29 RCSB 
# 
