data_A1A2E
# 
_chem_comp.id                                    A1A2E 
_chem_comp.name                                  "4-[(morpholin-4-yl)methyl]-2-{4-[(2R)-5-oxopyrrolidin-2-yl]phenyl}quinoline-7-carbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H24 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-16 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        412.484 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A2E 
_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        9D36 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1A2E C1   C1  C 0 1 Y N N N N N -5.671 -9.581  -7.605  3.594  0.335  0.339  C1   A1A2E 1  
A1A2E C2   C2  C 0 1 Y N N N N N -5.234 -8.849  -8.703  4.230  -0.794 -0.145 C2   A1A2E 2  
A1A2E C3   C3  C 0 1 Y N N N N N -4.416 -7.740  -8.487  3.495  -1.916 -0.485 C3   A1A2E 3  
A1A2E C4   C4  C 0 1 Y N N N N N -4.001 -7.415  -7.196  2.123  -1.914 -0.342 C4   A1A2E 4  
A1A2E C5   C5  C 0 1 Y N N N N N -4.404 -8.190  -6.103  1.477  -0.780 0.146  C5   A1A2E 5  
A1A2E C6   C6  C 0 1 Y N N N N N -5.266 -9.259  -6.316  2.222  0.348  0.486  C6   A1A2E 6  
A1A2E C7   C7  C 0 1 Y N N N N N -3.830 -7.949  -4.715  0.002  -0.772 0.303  C7   A1A2E 7  
A1A2E C9   C8  C 0 1 Y N N N N N -2.580 -7.601  -2.282  -2.714 -0.752 0.592  C9   A1A2E 8  
A1A2E C10  C9  C 0 1 Y N N N N N -3.651 -8.495  -2.365  -1.985 0.403  0.939  C10  A1A2E 9  
A1A2E C11  C10 C 0 1 Y N N N N N -4.279 -8.665  -3.600  -0.630 0.383  0.790  C11  A1A2E 10 
A1A2E C13  C11 C 0 1 Y N N N N N -0.430 -5.830  -2.194  -4.118 -3.046 -0.113 C13  A1A2E 11 
A1A2E C14  C12 C 0 1 Y N N N N N -0.834 -6.482  -1.041  -4.795 -1.915 0.376  C14  A1A2E 12 
A1A2E C15  C13 C 0 1 Y N N N N N -1.903 -7.368  -1.082  -4.112 -0.792 0.722  C15  A1A2E 13 
A1A2E C17  C14 C 0 1 N N N N N N -4.140 -9.303  -1.124  -2.687 1.631  1.460  C17  A1A2E 14 
A1A2E C19  C15 C 0 1 N N N N N N -3.500 -10.797 0.721   -4.352 3.283  0.852  C19  A1A2E 15 
A1A2E C21  C16 C 0 1 N N N N N N -1.397 -12.002 -0.760  -3.135 3.623  -1.706 C21  A1A2E 16 
A1A2E N1   N1  N 0 1 Y N N N N N -2.789 -7.121  -4.596  -0.686 -1.848 -0.024 N1   A1A2E 17 
A1A2E C8   C17 C 0 1 Y N N N N N -2.174 -6.928  -3.434  -2.016 -1.885 0.100  C8   A1A2E 18 
A1A2E C12  C18 C 0 1 Y N N N N N -1.099 -6.048  -3.385  -2.740 -3.036 -0.252 C12  A1A2E 19 
A1A2E C81  C19 C 0 1 N N N N N N 0.648  -4.933  -2.161  -4.859 -4.218 -0.470 C81  A1A2E 20 
A1A2E N3   N2  N 0 1 N N N N N N -3.020 -10.134 -0.527  -3.365 2.316  0.350  N3   A1A2E 21 
A1A2E C20  C20 C 0 1 N N N N N N -2.322 -11.575 1.380   -5.075 3.928  -0.333 C20  A1A2E 22 
A1A2E O3   O1  O 0 1 N N N N N N -1.797 -12.575 0.460   -4.112 4.536  -1.198 O3   A1A2E 23 
A1A2E C22  C21 C 0 1 N N N N N N -2.572 -11.216 -1.433  -2.393 2.975  -0.534 C22  A1A2E 24 
A1A2E C23  C22 C 0 1 N N R N N N -5.707 -9.402  -10.083 5.729  -0.802 -0.303 C23  A1A2E 25 
A1A2E N4   N3  N 0 1 N N N N N N -4.637 -10.364 -10.567 6.360  -0.068 0.799  N4   A1A2E 26 
A1A2E C25  C23 C 0 1 N N N N N N -3.883 -9.771  -11.506 7.337  0.740  0.352  C25  A1A2E 27 
A1A2E O4   O2  O 0 1 N N N N N N -2.933 -10.344 -12.071 8.024  1.453  1.052  O4   A1A2E 28 
A1A2E C26  C24 C 0 1 N N N N N N -4.330 -8.305  -11.735 7.455  0.629  -1.153 C26  A1A2E 29 
A1A2E C27  C25 C 0 1 N N N N N N -5.764 -8.524  -11.390 6.134  -0.048 -1.589 C27  A1A2E 30 
A1A2E N55  N4  N 0 1 N N N N N N 1.536  -4.192  -2.133  -5.448 -5.147 -0.753 N55  A1A2E 31 
A1A2E H79  H1  H 0 1 N N N N N N -6.338 -10.416 -7.757  4.174  1.206  0.607  H79  A1A2E 32 
A1A2E H3   H2  H 0 1 N N N N N N -4.103 -7.131  -9.322  3.997  -2.795 -0.863 H3   A1A2E 33 
A1A2E H4   H3  H 0 1 N N N N N N -3.363 -6.558  -7.038  1.550  -2.791 -0.608 H4   A1A2E 34 
A1A2E H6   H4  H 0 1 N N N N N N -5.622 -9.840  -5.478  1.727  1.229  0.869  H6   A1A2E 35 
A1A2E H11  H5  H 0 1 N N N N N N -5.110 -9.348  -3.695  -0.045 1.253  1.048  H11  A1A2E 36 
A1A2E H14  H6  H 0 1 N N N N N N -0.318 -6.302  -0.110  -5.870 -1.938 0.479  H14  A1A2E 37 
A1A2E H15  H7  H 0 1 N N N N N N -2.212 -7.879  -0.182  -4.644 0.071  1.094  H15  A1A2E 38 
A1A2E H172 H8  H 0 0 N N N N N N -4.509 -8.600  -0.362  -3.422 1.339  2.210  H172 A1A2E 39 
A1A2E H171 H9  H 0 0 N N N N N N -4.957 -9.972  -1.432  -1.956 2.304  1.909  H171 A1A2E 40 
A1A2E H191 H10 H 0 0 N N N N N N -3.874 -10.035 1.421   -5.076 2.768  1.484  H191 A1A2E 41 
A1A2E H192 H11 H 0 0 N N N N N N -4.311 -11.498 0.475   -3.845 4.053  1.433  H192 A1A2E 42 
A1A2E H211 H12 H 0 0 N N N N N N -1.065 -12.801 -1.439  -3.631 2.851  -2.295 H211 A1A2E 43 
A1A2E H212 H13 H 0 0 N N N N N N -0.563 -11.309 -0.574  -2.426 4.161  -2.334 H212 A1A2E 44 
A1A2E H12  H14 H 0 1 N N N N N N -0.785 -5.532  -4.280  -2.225 -3.908 -0.628 H12  A1A2E 45 
A1A2E H201 H16 H 0 0 N N N N N N -2.682 -12.075 2.291   -5.626 3.165  -0.882 H201 A1A2E 46 
A1A2E H202 H17 H 0 0 N N N N N N -1.522 -10.867 1.642   -5.767 4.686  0.032  H202 A1A2E 47 
A1A2E H222 H18 H 0 0 N N N N N N -2.227 -10.781 -2.382  -1.687 2.236  -0.915 H222 A1A2E 48 
A1A2E H221 H19 H 0 0 N N N N N N -3.409 -11.902 -1.628  -1.854 3.741  0.024  H221 A1A2E 49 
A1A2E H23  H20 H 0 1 N N N N N N -6.663 -9.932  -9.959  6.099  -1.827 -0.335 H23  A1A2E 50 
A1A2E H24  H21 H 0 1 N N N N N N -4.513 -11.299 -10.236 6.105  -0.153 1.731  H24  A1A2E 51 
A1A2E H262 H22 H 0 0 N N N N N N -3.832 -7.598  -11.055 7.544  1.618  -1.602 H262 A1A2E 52 
A1A2E H261 H23 H 0 0 N N N N N N -4.189 -7.975  -12.775 8.309  0.008  -1.423 H261 A1A2E 53 
A1A2E H271 H24 H 0 0 N N N N N N -6.271 -7.567  -11.197 6.305  -0.741 -2.413 H271 A1A2E 54 
A1A2E H272 H25 H 0 0 N N N N N N -6.284 -9.058  -12.199 5.384  0.696  -1.857 H272 A1A2E 55 
# 
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 
A1A2E O4  C25  DOUB N N 1  
A1A2E C26 C25  SING N N 2  
A1A2E C26 C27  SING N N 3  
A1A2E C25 N4   SING N N 4  
A1A2E C27 C23  SING N N 5  
A1A2E N4  C23  SING N N 6  
A1A2E C23 C2   SING N N 7  
A1A2E C2  C3   DOUB Y N 8  
A1A2E C2  C1   SING Y N 9  
A1A2E C3  C4   SING Y N 10 
A1A2E C1  C6   DOUB Y N 11 
A1A2E C4  C5   DOUB Y N 12 
A1A2E C6  C5   SING Y N 13 
A1A2E C5  C7   SING N N 14 
A1A2E C7  N1   DOUB Y N 15 
A1A2E C7  C11  SING Y N 16 
A1A2E N1  C8   SING Y N 17 
A1A2E C11 C10  DOUB Y N 18 
A1A2E C8  C12  DOUB Y N 19 
A1A2E C8  C9   SING Y N 20 
A1A2E C12 C13  SING Y N 21 
A1A2E C10 C9   SING Y N 22 
A1A2E C10 C17  SING N N 23 
A1A2E C9  C15  DOUB Y N 24 
A1A2E C13 C81  SING N N 25 
A1A2E C13 C14  DOUB Y N 26 
A1A2E C81 N55  TRIP N N 27 
A1A2E C22 C21  SING N N 28 
A1A2E C22 N3   SING N N 29 
A1A2E C17 N3   SING N N 30 
A1A2E C15 C14  SING Y N 31 
A1A2E C21 O3   SING N N 32 
A1A2E N3  C19  SING N N 33 
A1A2E O3  C20  SING N N 34 
A1A2E C19 C20  SING N N 35 
A1A2E C1  H79  SING N N 36 
A1A2E C3  H3   SING N N 37 
A1A2E C4  H4   SING N N 38 
A1A2E C6  H6   SING N N 39 
A1A2E C11 H11  SING N N 40 
A1A2E C14 H14  SING N N 41 
A1A2E C15 H15  SING N N 42 
A1A2E C17 H172 SING N N 43 
A1A2E C17 H171 SING N N 44 
A1A2E C19 H191 SING N N 45 
A1A2E C19 H192 SING N N 46 
A1A2E C21 H211 SING N N 47 
A1A2E C21 H212 SING N N 48 
A1A2E C12 H12  SING N N 49 
A1A2E C20 H201 SING N N 50 
A1A2E C20 H202 SING N N 51 
A1A2E C22 H222 SING N N 52 
A1A2E C22 H221 SING N N 53 
A1A2E C23 H23  SING N N 54 
A1A2E N4  H24  SING N N 55 
A1A2E C26 H262 SING N N 56 
A1A2E C26 H261 SING N N 57 
A1A2E C27 H271 SING N N 58 
A1A2E C27 H272 SING N N 59 
# 
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 
A1A2E SMILES           ACDLabs              12.01 "O=C1CCC(N1)c1ccc(cc1)c1cc(CN2CCOCC2)c2ccc(C#N)cc2n1"                                                                                                                   
A1A2E InChI            InChI                1.06  "InChI=1S/C25H24N4O2/c26-15-17-1-6-21-20(16-29-9-11-31-12-10-29)14-23(27-24(21)13-17)19-4-2-18(3-5-19)22-7-8-25(30)28-22/h1-6,13-14,22H,7-12,16H2,(H,28,30)/t22-/m1/s1" 
A1A2E InChIKey         InChI                1.06  MUVCLMZDXXUHRB-JOCHJYFZSA-N                                                                                                                                             
A1A2E SMILES_CANONICAL CACTVS               3.385 "O=C1CC[C@@H](N1)c2ccc(cc2)c3cc(CN4CCOCC4)c5ccc(cc5n3)C#N"                                                                                                              
A1A2E SMILES           CACTVS               3.385 "O=C1CC[CH](N1)c2ccc(cc2)c3cc(CN4CCOCC4)c5ccc(cc5n3)C#N"                                                                                                                
A1A2E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2cc(c3ccc(cc3n2)C#N)CN4CCOCC4)[C@H]5CCC(=O)N5"                                                                                                               
A1A2E SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2cc(c3ccc(cc3n2)C#N)CN4CCOCC4)C5CCC(=O)N5"                                                                                                                   
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1A2E "SYSTEMATIC NAME" ACDLabs              12.01 "4-[(morpholin-4-yl)methyl]-2-{4-[(2R)-5-oxopyrrolidin-2-yl]phenyl}quinoline-7-carbonitrile"            
A1A2E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-(morpholin-4-ylmethyl)-2-[4-[(2~{R})-5-oxidanylidenepyrrolidin-2-yl]phenyl]quinoline-7-carbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A2E "Create component" 2024-08-16 RCSB 
A1A2E "Initial release"  2025-08-13 RCSB 
# 
