data_A1B5E
# 
_chem_comp.id                                    A1B5E 
_chem_comp.name                                  "(3S)-1-[(S)-(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]-5-oxopyrrolidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H18 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-24 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        298.340 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B5E 
_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        7I74 
_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 
A1B5E N1  N1  N 0 1 Y N N N N N 7.088  13.254 22.073 2.014  -1.173 -1.149 N1  A1B5E 1  
A1B5E N3  N2  N 0 1 N N N N N N 11.397 14.716 17.742 -4.873 -0.299 -0.239 N3  A1B5E 2  
A1B5E C4  C1  C 0 1 N N R N N N 9.181  14.150 23.126 0.655  -0.176 0.702  C4  A1B5E 3  
A1B5E C5  C2  C 0 1 Y N N N N N 9.469  12.706 23.533 0.676  1.286  0.335  C5  A1B5E 4  
A1B5E C6  C3  C 0 1 Y N N N N N 10.387 11.932 22.832 -0.489 2.028  0.387  C6  A1B5E 5  
A1B5E C7  C4  C 0 1 Y N N N N N 10.542 10.586 23.119 -0.470 3.369  0.051  C7  A1B5E 6  
A1B5E C8  C5  C 0 1 Y N N N N N 9.808  10.001 24.128 0.714  3.967  -0.338 C8  A1B5E 7  
A1B5E C10 C6  C 0 1 Y N N N N N 8.750  12.110 24.565 1.861  1.885  -0.049 C10 A1B5E 8  
A1B5E C13 C7  C 0 1 N N N N N N 11.162 15.528 18.763 -3.748 -0.483 0.480  C13 A1B5E 9  
A1B5E C15 C8  C 0 1 N N N N N N 11.182 15.475 22.469 -0.952 -0.737 -1.108 C15 A1B5E 10 
A1B5E O1  O1  O 0 1 N N N N N N 11.484 15.816 23.610 -0.338 -0.181 -1.994 O1  A1B5E 11 
A1B5E C14 C9  C 0 1 N N N N N N 11.847 15.905 21.183 -2.260 -1.474 -1.291 C14 A1B5E 12 
A1B5E C12 C10 C 0 1 N N S N N N 11.311 14.909 20.143 -2.817 -1.620 0.144  C12 A1B5E 13 
A1B5E O   O2  O 0 1 N N N N N N 10.742 16.682 18.620 -3.485 0.266  1.397  O   A1B5E 14 
A1B5E C11 C11 C 0 1 N N N N N N 9.949  14.510 20.702 -1.527 -1.547 0.991  C11 A1B5E 15 
A1B5E N2  N3  N 0 1 N N N N N N 10.136 14.679 22.150 -0.565 -0.794 0.178  N2  A1B5E 16 
A1B5E C3  C12 C 0 1 Y N N N N N 7.793  14.269 22.535 1.860  -0.860 0.109  C3  A1B5E 17 
A1B5E C2  C13 C 0 1 Y N N N N N 5.896  13.806 21.655 3.204  -1.769 -1.314 C2  A1B5E 18 
A1B5E C1  C14 C 0 1 Y N N N N N 5.902  15.144 21.852 3.811  -1.827 -0.112 C1  A1B5E 19 
A1B5E N   N4  N 0 1 Y N N N N N 7.121  15.444 22.402 2.958  -1.251 0.790  N   A1B5E 20 
A1B5E C   C15 C 0 1 N N N N N N 7.613  16.794 22.671 3.194  -1.088 2.227  C   A1B5E 21 
A1B5E C9  C16 C 0 1 Y N N N N N 8.916  10.763 24.855 1.879  3.224  -0.390 C9  A1B5E 22 
A1B5E H15 H1  H 0 1 N N N N N N 11.235 15.029 16.806 -5.083 -0.898 -0.973 H15 A1B5E 23 
A1B5E H14 H2  H 0 1 N N N N N N 11.737 13.790 17.907 -5.472 0.433  -0.023 H14 A1B5E 24 
A1B5E H   H3  H 0 1 N N N N N N 9.221  14.772 24.032 0.677  -0.278 1.787  H   A1B5E 25 
A1B5E H7  H4  H 0 1 N N N N N N 10.985 12.385 22.056 -1.414 1.561  0.692  H7  A1B5E 26 
A1B5E H8  H5  H 0 1 N N N N N N 11.241 9.992  22.549 -1.380 3.949  0.091  H8  A1B5E 27 
A1B5E H9  H6  H 0 1 N N N N N N 9.930  8.951  24.349 0.729  5.014  -0.602 H9  A1B5E 28 
A1B5E H11 H7  H 0 1 N N N N N N 8.057  12.701 25.145 2.772  1.306  -0.086 H11 A1B5E 29 
A1B5E H16 H8  H 0 1 N N N N N N 12.942 15.835 21.265 -2.944 -0.890 -1.908 H16 A1B5E 30 
A1B5E H17 H9  H 0 1 N N N N N N 11.564 16.935 20.921 -2.088 -2.453 -1.737 H17 A1B5E 31 
A1B5E H1  H10 H 0 1 N N N N N N 11.970 14.030 20.093 -3.315 -2.581 0.273  H1  A1B5E 32 
A1B5E H13 H11 H 0 1 N N N N N N 9.707  13.467 20.452 -1.721 -1.026 1.929  H13 A1B5E 33 
A1B5E H12 H12 H 0 1 N N N N N N 9.155  15.171 20.324 -1.148 -2.549 1.188  H12 A1B5E 34 
A1B5E H6  H13 H 0 1 N N N N N N 5.074  13.249 21.230 3.606  -2.138 -2.246 H6  A1B5E 35 
A1B5E H5  H14 H 0 1 N N N N N N 5.106  15.837 21.622 4.783  -2.248 0.098  H5  A1B5E 36 
A1B5E H3  H15 H 0 1 N N N N N N 8.619  16.737 23.113 3.686  -0.133 2.408  H3  A1B5E 37 
A1B5E H2  H16 H 0 1 N N N N N N 7.658  17.362 21.730 2.241  -1.112 2.756  H2  A1B5E 38 
A1B5E H4  H17 H 0 1 N N N N N N 6.932  17.299 23.372 3.829  -1.898 2.585  H4  A1B5E 39 
A1B5E H10 H18 H 0 1 N N N N N N 8.345  10.310 25.652 2.804  3.692  -0.695 H10 A1B5E 40 
# 
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 
A1B5E C   N   SING N N 1  
A1B5E N   C1  SING Y N 2  
A1B5E C1  C2  DOUB Y N 3  
A1B5E C2  N1  SING Y N 4  
A1B5E N1  C3  DOUB Y N 5  
A1B5E N   C3  SING Y N 6  
A1B5E C3  C4  SING N N 7  
A1B5E C5  C4  SING N N 8  
A1B5E C5  C6  SING Y N 9  
A1B5E C6  C7  DOUB Y N 10 
A1B5E C7  C8  SING Y N 11 
A1B5E C8  C9  DOUB Y N 12 
A1B5E C9  C10 SING Y N 13 
A1B5E C10 C5  DOUB Y N 14 
A1B5E C4  N2  SING N N 15 
A1B5E N2  C11 SING N N 16 
A1B5E C11 C12 SING N N 17 
A1B5E C13 C12 SING N N 18 
A1B5E N3  C13 SING N N 19 
A1B5E O   C13 DOUB N N 20 
A1B5E C12 C14 SING N N 21 
A1B5E C14 C15 SING N N 22 
A1B5E N2  C15 SING N N 23 
A1B5E C15 O1  DOUB N N 24 
A1B5E N3  H15 SING N N 25 
A1B5E N3  H14 SING N N 26 
A1B5E C4  H   SING N N 27 
A1B5E C6  H7  SING N N 28 
A1B5E C7  H8  SING N N 29 
A1B5E C8  H9  SING N N 30 
A1B5E C10 H11 SING N N 31 
A1B5E C14 H16 SING N N 32 
A1B5E C14 H17 SING N N 33 
A1B5E C12 H1  SING N N 34 
A1B5E C11 H13 SING N N 35 
A1B5E C11 H12 SING N N 36 
A1B5E C2  H6  SING N N 37 
A1B5E C1  H5  SING N N 38 
A1B5E C   H3  SING N N 39 
A1B5E C   H2  SING N N 40 
A1B5E C   H4  SING N N 41 
A1B5E C9  H10 SING N N 42 
# 
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 
A1B5E SMILES           ACDLabs              14.52   "NC(=O)C1CC(=O)N(C1)C(c1nccn1C)c1ccccc1"                                                                                                  
A1B5E InChI            InChI                1.06    "InChI=1S/C16H18N4O2/c1-19-8-7-18-16(19)14(11-5-3-2-4-6-11)20-10-12(15(17)22)9-13(20)21/h2-8,12,14H,9-10H2,1H3,(H2,17,22)/t12-,14-/m0/s1" 
A1B5E InChIKey         InChI                1.06    WFFNOQGVJJRMPK-JSGCOSHPSA-N                                                                                                               
A1B5E SMILES_CANONICAL CACTVS               3.385   "Cn1ccnc1[C@H](N2C[C@H](CC2=O)C(N)=O)c3ccccc3"                                                                                            
A1B5E SMILES           CACTVS               3.385   "Cn1ccnc1[CH](N2C[CH](CC2=O)C(N)=O)c3ccccc3"                                                                                              
A1B5E SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1ccnc1[C@@H](c2ccccc2)N3C[C@H](CC3=O)C(=O)N"                                                                                           
A1B5E SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1ccnc1C(c2ccccc2)N3CC(CC3=O)C(=O)N"                                                                                                    
# 
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 
A1B5E "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(S)-(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]-5-oxopyrrolidine-3-carboxamide"              
A1B5E "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(~{R})-(1-methylimidazol-2-yl)-phenyl-methyl]-5-oxidanylidene-pyrrolidine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B5E "Create component" 2025-03-24 RCSB 
A1B5E "Initial release"  2025-04-02 RCSB 
# 
