data_WE5
# 
_chem_comp.id                                    WE5 
_chem_comp.name                                  "methyl (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H13 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-02 
_chem_comp.pdbx_modified_date                    2022-10-28 
_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                        219.237 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WE5 
_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        7FK6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
WE5 C7  C1  C 0 1 Y N N 28.922 16.079 38.882 -2.911 0.842  0.239  C7  WE5 1  
WE5 C8  C2  C 0 1 Y N N 28.884 15.162 37.875 -4.249 0.501  0.290  C8  WE5 2  
WE5 C9  C3  C 0 1 Y N N 27.681 14.762 37.325 -4.638 -0.810 0.085  C9  WE5 3  
WE5 O1  O1  O 0 1 N N N 25.089 19.501 42.846 2.940  -1.421 0.686  O1  WE5 4  
WE5 C1  C4  C 0 1 N N N 26.220 19.300 43.179 2.984  -0.465 -0.052 C1  WE5 5  
WE5 C5  C5  C 0 1 N N N 26.595 17.738 41.236 0.492  -0.758 -0.222 C5  WE5 6  
WE5 C6  C6  C 0 1 Y N N 27.745 16.611 39.354 -1.957 -0.133 -0.019 C6  WE5 7  
WE5 C4  C7  C 0 1 N N N 28.775 18.460 40.717 -0.134 1.468  -0.004 C4  WE5 8  
WE5 C3  C8  C 0 1 N N N 28.337 19.265 41.903 1.375  1.469  -0.108 C3  WE5 9  
WE5 C2  C9  C 0 1 N N R 27.218 18.430 42.485 1.717  0.069  -0.670 C2  WE5 10 
WE5 O2  O2  O 0 1 N N N 29.835 18.579 40.155 -0.822 2.459  0.124  O2  WE5 11 
WE5 N   N1  N 0 1 N N N 27.746 17.574 40.372 -0.602 0.210  -0.076 N   WE5 12 
WE5 O   O3  O 0 1 N N N 26.683 19.880 44.290 4.161  0.122  -0.320 O   WE5 13 
WE5 C   C10 C 0 1 N N N 28.001 19.620 44.714 5.339  -0.446 0.310  C   WE5 14 
WE5 C11 C11 C 0 1 Y N N 26.544 16.216 38.831 -2.351 -1.450 -0.220 C11 WE5 15 
WE5 C10 C12 C 0 1 Y N N 26.517 15.297 37.820 -3.690 -1.783 -0.172 C10 WE5 16 
WE5 H1  H1  H 0 1 N N N 29.867 16.385 39.305 -2.608 1.867  0.396  H1  WE5 17 
WE5 H2  H2  H 0 1 N N N 29.806 14.742 37.502 -4.991 1.259  0.491  H2  WE5 18 
WE5 H3  H3  H 0 1 N N N 27.657 14.042 36.521 -5.684 -1.074 0.126  H3  WE5 19 
WE5 H4  H4  H 0 1 N N N 25.831 18.375 40.766 0.241  -1.500 -0.980 H4  WE5 20 
WE5 H5  H5  H 0 1 N N N 26.151 16.766 41.498 0.695  -1.246 0.731  H5  WE5 21 
WE5 H6  H6  H 0 1 N N N 29.158 19.384 42.625 1.710  2.247  -0.794 H6  WE5 22 
WE5 H7  H7  H 0 1 N N N 27.972 20.256 41.595 1.825  1.606  0.875  H7  WE5 23 
WE5 H8  H8  H 0 1 N N N 27.620 17.671 43.173 1.796  0.094  -1.757 H8  WE5 24 
WE5 H9  H9  H 0 1 N N N 28.206 20.179 45.639 5.229  -0.400 1.394  H9  WE5 25 
WE5 H10 H10 H 0 1 N N N 28.120 18.543 44.903 5.452  -1.485 0.000  H10 WE5 26 
WE5 H11 H11 H 0 1 N N N 28.707 19.935 43.931 6.221  0.121  0.010  H11 WE5 27 
WE5 H12 H12 H 0 1 N N N 25.623 16.628 39.215 -1.611 -2.210 -0.421 H12 WE5 28 
WE5 H13 H13 H 0 1 N N N 25.569 14.988 37.405 -3.997 -2.806 -0.332 H13 WE5 29 
# 
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 
WE5 C9  C10 DOUB Y N 1  
WE5 C9  C8  SING Y N 2  
WE5 C10 C11 SING Y N 3  
WE5 C8  C7  DOUB Y N 4  
WE5 C11 C6  DOUB Y N 5  
WE5 C7  C6  SING Y N 6  
WE5 C6  N   SING N N 7  
WE5 O2  C4  DOUB N N 8  
WE5 N   C4  SING N N 9  
WE5 N   C5  SING N N 10 
WE5 C4  C3  SING N N 11 
WE5 C5  C2  SING N N 12 
WE5 C3  C2  SING N N 13 
WE5 C2  C1  SING N N 14 
WE5 O1  C1  DOUB N N 15 
WE5 C1  O   SING N N 16 
WE5 O   C   SING N N 17 
WE5 C7  H1  SING N N 18 
WE5 C8  H2  SING N N 19 
WE5 C9  H3  SING N N 20 
WE5 C5  H4  SING N N 21 
WE5 C5  H5  SING N N 22 
WE5 C3  H6  SING N N 23 
WE5 C3  H7  SING N N 24 
WE5 C2  H8  SING N N 25 
WE5 C   H9  SING N N 26 
WE5 C   H10 SING N N 27 
WE5 C   H11 SING N N 28 
WE5 C11 H12 SING N N 29 
WE5 C10 H13 SING N N 30 
# 
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 
WE5 SMILES           ACDLabs              12.01 "O=C(OC)C1CC(=O)N(C1)c1ccccc1"                                                                
WE5 InChI            InChI                1.06  "InChI=1S/C12H13NO3/c1-16-12(15)9-7-11(14)13(8-9)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3/t9-/m1/s1" 
WE5 InChIKey         InChI                1.06  OIAHHVOKOCPNJP-SECBINFHSA-N                                                                   
WE5 SMILES_CANONICAL CACTVS               3.385 "COC(=O)[C@H]1CN(C(=O)C1)c2ccccc2"                                                            
WE5 SMILES           CACTVS               3.385 "COC(=O)[CH]1CN(C(=O)C1)c2ccccc2"                                                             
WE5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)[C@@H]1CC(=O)N(C1)c2ccccc2"                                                           
WE5 SMILES           "OpenEye OEToolkits" 2.0.7 "COC(=O)C1CC(=O)N(C1)c2ccccc2"                                                                
# 
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 
WE5 "SYSTEMATIC NAME" ACDLabs              12.01 "methyl (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate"               
WE5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "methyl (3~{R})-5-oxidanylidene-1-phenyl-pyrrolidine-3-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WE5 "Create component" 2022-09-02 RCSB 
WE5 "Initial release"  2022-11-02 RCSB 
# 
