data_A1BTD
# 
_chem_comp.id                                    A1BTD 
_chem_comp.name                                  "(3S)-1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-15 
_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                        248.278 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BTD 
_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        7HWA 
_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 
A1BTD N1  N1  N 0 1 N N N N N N 11.495 13.948 17.848 -4.797 -0.003 -1.329 N1  A1BTD 1  
A1BTD C4  C1  C 0 1 Y N N N N N 10.373 10.077 23.113 2.954  -2.473 -0.410 C4  A1BTD 2  
A1BTD C5  C2  C 0 1 Y N N N N N 10.508 11.447 22.947 1.967  -2.070 0.471  C5  A1BTD 3  
A1BTD C6  C3  C 0 1 Y N N N N N 9.698  12.335 23.661 1.721  -0.725 0.665  C6  A1BTD 4  
A1BTD C7  C4  C 0 1 N N N N N N 9.810  13.836 23.515 0.646  -0.286 1.626  C7  A1BTD 5  
A1BTD C8  C5  C 0 1 N N N N N N 10.201 14.144 21.010 -1.635 -0.882 0.545  C8  A1BTD 6  
A1BTD C10 C6  C 0 1 N N N N N N 11.262 14.828 18.817 -3.918 -0.506 -0.440 C10 A1BTD 7  
A1BTD O2  O1  O 0 1 N N N N N N 12.429 15.113 23.563 -0.123 2.265  0.550  O2  A1BTD 8  
A1BTD C12 C7  C 0 1 N N N N N N 11.862 14.866 22.506 -0.836 1.294  0.409  C12 A1BTD 9  
A1BTD C11 C8  C 0 1 N N N N N N 12.302 15.277 21.127 -2.162 1.292  -0.320 C11 A1BTD 10 
A1BTD C9  C9  C 0 1 N N S N N N 11.509 14.327 20.233 -2.448 -0.205 -0.581 C9  A1BTD 11 
A1BTD O1  O2  O 0 1 N N N N N N 10.807 15.961 18.607 -4.310 -1.200 0.474  O1  A1BTD 12 
A1BTD N   N2  N 0 1 N N N N N N 10.663 14.257 22.398 -0.564 0.064  0.878  N   A1BTD 13 
A1BTD C1  C10 C 0 1 Y N N N N N 8.758  11.805 24.546 2.464  0.222  -0.025 C1  A1BTD 14 
A1BTD O   O3  O 0 1 N N N N N N 8.016  12.737 25.229 2.220  1.546  0.161  O   A1BTD 15 
A1BTD C   C11 C 0 1 N N N N N N 6.978  12.256 26.101 3.020  2.464  -0.587 C   A1BTD 16 
A1BTD C3  C12 C 0 1 Y N N N N N 9.440  9.575  23.993 3.700  -1.531 -1.094 C3  A1BTD 17 
A1BTD C2  C13 C 0 1 Y N N N N N 8.628  10.434 24.716 3.453  -0.185 -0.908 C2  A1BTD 18 
A1BTD H13 H1  H 0 1 N N N N N N 11.302 14.189 16.897 -4.483 0.552  -2.060 H13 A1BTD 19 
A1BTD H12 H2  H 0 1 N N N N N N 11.863 13.045 18.070 -5.742 -0.200 -1.241 H12 A1BTD 20 
A1BTD H6  H3  H 0 1 N N N N N N 11.001 9.402  22.551 3.144  -3.525 -0.561 H6  A1BTD 21 
A1BTD H7  H4  H 0 1 N N N N N N 11.246 11.832 22.259 1.389  -2.807 1.008  H7  A1BTD 22 
A1BTD H9  H5  H 0 1 N N N N N N 8.802  14.246 23.356 0.423  -1.099 2.318  H9  A1BTD 23 
A1BTD H8  H6  H 0 1 N N N N N N 10.229 14.245 24.446 0.992  0.583  2.186  H8  A1BTD 24 
A1BTD H11 H7  H 0 1 N N N N N N 9.753  13.158 20.815 -2.268 -1.057 1.415  H11 A1BTD 25 
A1BTD H10 H8  H 0 1 N N N N N N 9.474  14.932 20.764 -1.213 -1.823 0.192  H10 A1BTD 26 
A1BTD H14 H9  H 0 1 N N N N N N 13.385 15.136 20.996 -2.942 1.726  0.305  H14 A1BTD 27 
A1BTD H15 H10 H 0 1 N N N N N N 12.042 16.326 20.922 -2.081 1.836  -1.261 H15 A1BTD 28 
A1BTD H   H11 H 0 1 N N N N N N 12.033 13.361 20.185 -2.082 -0.508 -1.562 H   A1BTD 29 
A1BTD H3  H12 H 0 1 N N N N N N 6.473  13.110 26.576 4.070  2.322  -0.333 H3  A1BTD 30 
A1BTD H2  H13 H 0 1 N N N N N N 6.248  11.677 25.517 2.876  2.286  -1.653 H2  A1BTD 31 
A1BTD H1  H14 H 0 1 N N N N N N 7.420  11.613 26.877 2.722  3.485  -0.346 H1  A1BTD 32 
A1BTD H5  H15 H 0 1 N N N N N N 9.341  8.507  24.120 4.470  -1.849 -1.782 H5  A1BTD 33 
A1BTD H4  H16 H 0 1 N N N N N N 7.899  10.039 25.407 4.033  0.550  -1.446 H4  A1BTD 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 
A1BTD C   O   SING N N 1  
A1BTD O   C1  SING N N 2  
A1BTD C1  C2  DOUB Y N 3  
A1BTD C2  C3  SING Y N 4  
A1BTD C3  C4  DOUB Y N 5  
A1BTD C4  C5  SING Y N 6  
A1BTD C5  C6  DOUB Y N 7  
A1BTD C1  C6  SING Y N 8  
A1BTD C6  C7  SING N N 9  
A1BTD C7  N   SING N N 10 
A1BTD N   C8  SING N N 11 
A1BTD C8  C9  SING N N 12 
A1BTD C10 C9  SING N N 13 
A1BTD N1  C10 SING N N 14 
A1BTD O1  C10 DOUB N N 15 
A1BTD C9  C11 SING N N 16 
A1BTD C11 C12 SING N N 17 
A1BTD N   C12 SING N N 18 
A1BTD C12 O2  DOUB N N 19 
A1BTD N1  H13 SING N N 20 
A1BTD N1  H12 SING N N 21 
A1BTD C4  H6  SING N N 22 
A1BTD C5  H7  SING N N 23 
A1BTD C7  H9  SING N N 24 
A1BTD C7  H8  SING N N 25 
A1BTD C8  H11 SING N N 26 
A1BTD C8  H10 SING N N 27 
A1BTD C11 H14 SING N N 28 
A1BTD C11 H15 SING N N 29 
A1BTD C9  H   SING N N 30 
A1BTD C   H3  SING N N 31 
A1BTD C   H2  SING N N 32 
A1BTD C   H1  SING N N 33 
A1BTD C3  H5  SING N N 34 
A1BTD C2  H4  SING N N 35 
# 
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 
A1BTD SMILES           ACDLabs              14.52   "NC(=O)C1CC(=O)N(Cc2ccccc2OC)C1"                                                                                   
A1BTD InChI            InChI                1.06    "InChI=1S/C13H16N2O3/c1-18-11-5-3-2-4-9(11)7-15-8-10(13(14)17)6-12(15)16/h2-5,10H,6-8H2,1H3,(H2,14,17)/t10-/m0/s1" 
A1BTD InChIKey         InChI                1.06    OROYSOLBVZCRAY-JTQLQIEISA-N                                                                                        
A1BTD SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1CN2C[C@H](CC2=O)C(N)=O"                                                                                 
A1BTD SMILES           CACTVS               3.385   "COc1ccccc1CN2C[CH](CC2=O)C(N)=O"                                                                                  
A1BTD SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CN2C[C@H](CC2=O)C(=O)N"                                                                                 
A1BTD SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CN2CC(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 
A1BTD "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide"               
A1BTD "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(2-methoxyphenyl)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 
A1BTD "Create component" 2025-01-15 RCSB 
A1BTD "Initial release"  2025-02-26 RCSB 
# 
