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 #