data_A1BQJ
# 
_chem_comp.id                                    A1BQJ 
_chem_comp.name                                  "(3S)-1-[2-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-13 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        262.304 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BQJ 
_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        7HWL 
_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 
A1BQJ N1  N1  N 0 1 N N N N N N 9.997  17.413 17.661 5.759  -0.541 0.489  N1  A1BQJ 1  
A1BQJ C4  C1  C 0 1 Y N N N N N 6.084  13.087 25.105 -4.572 1.618  -0.009 C4  A1BQJ 2  
A1BQJ C5  C2  C 0 1 Y N N N N N 6.971  13.851 24.357 -3.220 1.650  0.276  C5  A1BQJ 3  
A1BQJ C6  C3  C 0 1 Y N N N N N 7.915  13.241 23.528 -2.500 0.473  0.348  C6  A1BQJ 4  
A1BQJ C7  C4  C 0 1 N N N N N N 9.001  14.027 22.828 -1.026 0.508  0.659  C7  A1BQJ 5  
A1BQJ C8  C5  C 0 1 N N N N N N 8.769  15.525 22.641 -0.228 0.488  -0.647 C8  A1BQJ 6  
A1BQJ C10 C6  C 0 1 N N S N N N 10.623 15.945 19.476 3.315  -0.164 0.563  C10 A1BQJ 7  
A1BQJ C13 C7  C 0 1 N N N N N N 10.781 16.675 21.730 1.926  1.650  -0.217 C13 A1BQJ 8  
A1BQJ O2  O1  O 0 1 N N N N N N 11.224 17.028 22.823 1.487  2.773  -0.341 O2  A1BQJ 9  
A1BQJ C12 C8  C 0 1 N N N N N N 11.374 16.948 20.377 3.365  1.313  0.106  C12 A1BQJ 10 
A1BQJ C11 C9  C 0 1 N N N N N N 10.564 16.268 17.993 4.530  -0.917 0.085  C11 A1BQJ 11 
A1BQJ O1  O2  O 0 1 N N N N N N 10.961 15.460 17.151 4.400  -1.863 -0.663 O1  A1BQJ 12 
A1BQJ C9  C10 C 0 1 N N N N N N 9.251  15.881 20.129 2.037  -0.669 -0.142 C9  A1BQJ 13 
A1BQJ N   N2  N 0 1 N N N N N N 9.607  16.029 21.544 1.205  0.523  -0.344 N   A1BQJ 14 
A1BQJ C1  C11 C 0 1 Y N N N N N 7.893  11.852 23.411 -3.135 -0.742 0.135  C1  A1BQJ 15 
A1BQJ O   O3  O 0 1 N N N N N N 8.829  11.344 22.545 -2.428 -1.901 0.199  O   A1BQJ 16 
A1BQJ C   C12 C 0 1 N N N N N N 8.944  9.924  22.434 -3.147 -3.113 -0.038 C   A1BQJ 17 
A1BQJ C3  C13 C 0 1 Y N N N N N 6.116  11.706 25.020 -5.209 0.408  -0.216 C3  A1BQJ 18 
A1BQJ C2  C14 C 0 1 Y N N N N N 7.004  11.083 24.155 -4.492 -0.771 -0.151 C2  A1BQJ 19 
A1BQJ H15 H1  H 0 1 N N N N N N 9.877  17.650 16.697 5.862  0.216  1.088  H15 A1BQJ 20 
A1BQJ H14 H2  H 0 1 N N N N N N 9.688  18.043 18.373 6.540  -1.028 0.185  H14 A1BQJ 21 
A1BQJ H6  H3  H 0 1 N N N N N N 5.369  13.571 25.753 -5.133 2.539  -0.065 H6  A1BQJ 22 
A1BQJ H7  H4  H 0 1 N N N N N N 6.930  14.929 24.417 -2.725 2.595  0.442  H7  A1BQJ 23 
A1BQJ H8  H5  H 0 1 N N N N N N 9.926  13.906 23.412 -0.793 1.417  1.213  H8  A1BQJ 24 
A1BQJ H9  H6  H 0 1 N N N N N N 9.137  13.586 21.829 -0.760 -0.362 1.260  H9  A1BQJ 25 
A1BQJ H11 H7  H 0 1 N N N N N N 7.710  15.703 22.402 -0.461 -0.421 -1.201 H11 A1BQJ 26 
A1BQJ H10 H8  H 0 1 N N N N N N 9.029  16.053 23.570 -0.494 1.358  -1.247 H10 A1BQJ 27 
A1BQJ H   H9  H 0 1 N N N N N N 11.103 14.962 19.593 3.217  -0.233 1.646  H   A1BQJ 28 
A1BQJ H16 H10 H 0 1 N N N N N N 12.457 16.755 20.371 3.735  1.949  0.910  H16 A1BQJ 29 
A1BQJ H17 H11 H 0 1 N N N N N N 11.185 17.985 20.062 3.989  1.416  -0.782 H17 A1BQJ 30 
A1BQJ H13 H12 H 0 1 N N N N N N 8.756  14.918 19.936 2.289  -1.121 -1.101 H13 A1BQJ 31 
A1BQJ H12 H13 H 0 1 N N N N N N 8.603  16.701 19.788 1.518  -1.390 0.490  H12 A1BQJ 32 
A1BQJ H2  H14 H 0 1 N N N N N N 9.731  9.675  21.707 -3.580 -3.090 -1.038 H2  A1BQJ 33 
A1BQJ H1  H15 H 0 1 N N N N N N 9.204  9.500  23.415 -2.466 -3.961 0.044  H1  A1BQJ 34 
A1BQJ H3  H16 H 0 1 N N N N N N 7.985  9.504  22.095 -3.943 -3.214 0.700  H3  A1BQJ 35 
A1BQJ H5  H17 H 0 1 N N N N N N 5.449  11.113 25.628 -6.266 0.386  -0.438 H5  A1BQJ 36 
A1BQJ H4  H18 H 0 1 N N N N N N 7.005  10.007 24.060 -4.990 -1.715 -0.318 H4  A1BQJ 37 
# 
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 
A1BQJ C   O   SING N N 1  
A1BQJ O   C1  SING N N 2  
A1BQJ C1  C2  DOUB Y N 3  
A1BQJ C2  C3  SING Y N 4  
A1BQJ C3  C4  DOUB Y N 5  
A1BQJ C4  C5  SING Y N 6  
A1BQJ C5  C6  DOUB Y N 7  
A1BQJ C1  C6  SING Y N 8  
A1BQJ C6  C7  SING N N 9  
A1BQJ C7  C8  SING N N 10 
A1BQJ C8  N   SING N N 11 
A1BQJ N   C9  SING N N 12 
A1BQJ C9  C10 SING N N 13 
A1BQJ C11 C10 SING N N 14 
A1BQJ N1  C11 SING N N 15 
A1BQJ O1  C11 DOUB N N 16 
A1BQJ C10 C12 SING N N 17 
A1BQJ C12 C13 SING N N 18 
A1BQJ N   C13 SING N N 19 
A1BQJ C13 O2  DOUB N N 20 
A1BQJ N1  H15 SING N N 21 
A1BQJ N1  H14 SING N N 22 
A1BQJ C4  H6  SING N N 23 
A1BQJ C5  H7  SING N N 24 
A1BQJ C7  H8  SING N N 25 
A1BQJ C7  H9  SING N N 26 
A1BQJ C8  H11 SING N N 27 
A1BQJ C8  H10 SING N N 28 
A1BQJ C10 H   SING N N 29 
A1BQJ C12 H16 SING N N 30 
A1BQJ C12 H17 SING N N 31 
A1BQJ C9  H13 SING N N 32 
A1BQJ C9  H12 SING N N 33 
A1BQJ C   H2  SING N N 34 
A1BQJ C   H1  SING N N 35 
A1BQJ C   H3  SING N N 36 
A1BQJ C3  H5  SING N N 37 
A1BQJ C2  H4  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 
A1BQJ SMILES           ACDLabs              14.52   "NC(=O)C1CC(=O)N(CCc2ccccc2OC)C1"                                                                                     
A1BQJ InChI            InChI                1.06    "InChI=1S/C14H18N2O3/c1-19-12-5-3-2-4-10(12)6-7-16-9-11(14(15)18)8-13(16)17/h2-5,11H,6-9H2,1H3,(H2,15,18)/t11-/m0/s1" 
A1BQJ InChIKey         InChI                1.06    IZZURCOVVRSJHS-NSHDSACASA-N                                                                                           
A1BQJ SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1CCN2C[C@H](CC2=O)C(N)=O"                                                                                   
A1BQJ SMILES           CACTVS               3.385   "COc1ccccc1CCN2C[CH](CC2=O)C(N)=O"                                                                                    
A1BQJ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CCN2C[C@H](CC2=O)C(=O)N"                                                                                   
A1BQJ SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CCN2CC(CC2=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 
A1BQJ "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[2-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide"               
A1BQJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2-methoxyphenyl)ethyl]-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 
A1BQJ "Create component" 2025-01-13 RCSB 
A1BQJ "Initial release"  2025-02-26 RCSB 
# 
