data_PUE # _chem_comp.id PUE _chem_comp.name "(3~{R})-1-phenylpyrrolidine-3-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-27 _chem_comp.pdbx_modified_date 2020-05-08 _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 191.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PUE _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 6YV2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 PUE C2 C1 C 0 1 N N N 5.041 -5.910 6.496 1.732 1.556 0.257 C2 PUE 1 PUE C3 C2 C 0 1 N N N 3.583 -6.325 6.631 0.206 1.719 0.134 C3 PUE 2 PUE C4 C3 C 0 1 N N N 3.768 -4.508 5.019 0.720 -0.466 -0.608 C4 PUE 3 PUE C5 C4 C 0 1 Y N N 1.642 -5.826 5.112 -1.546 0.194 -0.338 C5 PUE 4 PUE C6 C5 C 0 1 Y N N 1.096 -5.071 4.078 -2.477 1.111 0.134 C6 PUE 5 PUE C10 C6 C 0 1 Y N N 0.892 -6.858 5.670 -1.881 -1.152 -0.420 C10 PUE 6 PUE N N1 N 0 1 N N N 2.924 -5.566 5.568 -0.279 0.626 -0.736 N PUE 7 PUE C C7 C 0 1 N N N 6.284 -4.105 5.220 3.123 -0.532 0.131 C PUE 8 PUE O O1 O 0 1 N N N 6.300 -2.872 4.797 2.845 -1.626 0.562 O PUE 9 PUE C1 C8 C 0 1 N N R 5.004 -4.473 5.929 2.070 0.292 -0.566 C1 PUE 10 PUE C7 C9 C 0 1 Y N N -0.175 -5.356 3.607 -3.730 0.681 0.526 C7 PUE 11 PUE C8 C10 C 0 1 Y N N -0.909 -6.384 4.158 -4.058 -0.660 0.449 C8 PUE 12 PUE C9 C11 C 0 1 Y N N -0.378 -7.131 5.188 -3.135 -1.575 -0.026 C9 PUE 13 PUE O1 O2 O 0 1 N N N 7.199 -4.887 5.065 4.368 -0.051 0.271 O1 PUE 14 PUE H1 H1 H 0 1 N N N 5.571 -6.583 5.806 2.241 2.425 -0.159 H1 PUE 15 PUE H2 H2 H 0 1 N N N 5.538 -5.925 7.477 2.014 1.416 1.301 H2 PUE 16 PUE H3 H3 H 0 1 N N N 3.184 -6.050 7.619 -0.257 1.644 1.118 H3 PUE 17 PUE H4 H4 H 0 1 N N N 3.464 -7.407 6.476 -0.029 2.685 -0.313 H4 PUE 18 PUE H5 H5 H 0 1 N N N 4.057 -4.742 3.984 0.563 -1.025 0.315 H5 PUE 19 PUE H6 H6 H 0 1 N N N 3.242 -3.542 5.044 0.677 -1.130 -1.472 H6 PUE 20 PUE H7 H7 H 0 1 N N N 1.664 -4.262 3.643 -2.222 2.158 0.195 H7 PUE 21 PUE H8 H8 H 0 1 N N N 1.300 -7.446 6.479 -1.161 -1.866 -0.790 H8 PUE 22 PUE H9 H9 H 0 1 N N N 4.825 -3.767 6.753 2.395 0.558 -1.572 H9 PUE 23 PUE H10 H10 H 0 1 N N N -0.593 -4.769 2.803 -4.454 1.393 0.893 H10 PUE 24 PUE H11 H11 H 0 1 N N N -1.898 -6.604 3.784 -5.037 -0.994 0.757 H11 PUE 25 PUE H12 H12 H 0 1 N N N -0.956 -7.934 5.622 -3.394 -2.622 -0.085 H12 PUE 26 PUE H13 H13 H 0 1 N N N 7.906 -4.459 4.597 5.008 -0.616 0.725 H13 PUE 27 # # 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 PUE C7 C6 DOUB Y N 1 PUE C7 C8 SING Y N 2 PUE C6 C5 SING Y N 3 PUE C8 C9 DOUB Y N 4 PUE O C DOUB N N 5 PUE C4 N SING N N 6 PUE C4 C1 SING N N 7 PUE O1 C SING N N 8 PUE C5 N SING N N 9 PUE C5 C10 DOUB Y N 10 PUE C9 C10 SING Y N 11 PUE C C1 SING N N 12 PUE N C3 SING N N 13 PUE C1 C2 SING N N 14 PUE C2 C3 SING N N 15 PUE C2 H1 SING N N 16 PUE C2 H2 SING N N 17 PUE C3 H3 SING N N 18 PUE C3 H4 SING N N 19 PUE C4 H5 SING N N 20 PUE C4 H6 SING N N 21 PUE C6 H7 SING N N 22 PUE C10 H8 SING N N 23 PUE C1 H9 SING N N 24 PUE C7 H10 SING N N 25 PUE C8 H11 SING N N 26 PUE C9 H12 SING N N 27 PUE O1 H13 SING N N 28 # # 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 PUE InChI InChI 1.03 "InChI=1S/C11H13NO2/c13-11(14)9-6-7-12(8-9)10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,13,14)/t9-/m1/s1" PUE InChIKey InChI 1.03 IOFLKIRLUFZCHR-SECBINFHSA-N PUE SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@@H]1CCN(C1)c2ccccc2" PUE SMILES CACTVS 3.385 "OC(=O)[CH]1CCN(C1)c2ccccc2" PUE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)N2CC[C@H](C2)C(=O)O" PUE SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)N2CCC(C2)C(=O)O" # _pdbx_chem_comp_identifier.comp_id PUE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(3~{R})-1-phenylpyrrolidine-3-carboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PUE "Create component" 2020-04-27 PDBE PUE "Initial release" 2020-05-13 RCSB ##