data_8WQ # _chem_comp.id 8WQ _chem_comp.name "(2~{S},3~{R},4~{R})-3-(carboxycarbonyl)-4-oxidanyl-pyrrolidine-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H9 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-17 _chem_comp.pdbx_modified_date 2017-07-21 _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 203.149 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8WQ _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 5NG9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 8WQ C3 C1 C 0 1 N N N 76.730 91.826 64.381 0.931 -2.273 -0.407 C3 8WQ 1 8WQ C2 C2 C 0 1 N N S 76.507 89.446 64.495 1.361 0.047 -0.549 C2 8WQ 2 8WQ C1 C3 C 0 1 N N R 77.880 89.746 63.846 0.091 -0.120 0.313 C1 8WQ 3 8WQ C6 C4 C 0 1 N N N 77.990 88.193 61.700 -2.351 0.753 0.212 C6 8WQ 4 8WQ C7 C5 C 0 1 N N R 78.112 91.209 64.264 0.054 -1.619 0.690 C7 8WQ 5 8WQ C5 C6 C 0 1 N N N 77.756 89.592 62.326 -1.133 0.249 -0.484 C5 8WQ 6 8WQ C4 C7 C 0 1 N N N 76.612 89.105 65.989 2.292 1.042 0.095 C4 8WQ 7 8WQ O1 O1 O 0 1 N N N 76.027 89.836 66.822 2.074 2.358 -0.053 O1 8WQ 8 8WQ O2 O2 O 0 1 N N N 77.273 88.094 66.271 3.234 0.655 0.745 O2 8WQ 9 8WQ N1 N1 N 0 1 N N N 75.764 90.719 64.311 2.012 -1.278 -0.623 N1 8WQ 10 8WQ O3 O3 O 0 1 N N N 77.450 90.553 61.607 -1.127 0.138 -1.686 O3 8WQ 11 8WQ O4 O4 O 0 1 N N N 78.380 87.257 62.442 -3.445 1.083 -0.500 O4 8WQ 12 8WQ O5 O5 O 0 1 N N N 77.796 88.147 60.458 -2.358 0.865 1.419 O5 8WQ 13 8WQ O6 O6 O 0 1 N N N 78.959 91.983 63.418 -1.282 -2.121 0.636 O6 8WQ 14 8WQ H4 H1 H 0 1 N N N 76.631 92.355 65.340 1.343 -3.220 -0.057 H4 8WQ 15 8WQ H3 H2 H 0 1 N N N 76.559 92.531 63.554 0.356 -2.421 -1.322 H3 8WQ 16 8WQ H2 H3 H 0 1 N N N 76.011 88.625 63.956 1.089 0.387 -1.548 H2 8WQ 17 8WQ H1 H4 H 0 1 N N N 78.662 89.087 64.252 0.159 0.494 1.211 H1 8WQ 18 8WQ H7 H5 H 0 1 N N N 78.549 91.191 65.273 0.488 -1.779 1.677 H7 8WQ 19 8WQ H9 H6 H 0 1 N N N 76.169 89.496 67.697 2.698 2.958 0.379 H9 8WQ 20 8WQ H5 H7 H 0 1 N N N 75.080 90.820 65.034 2.731 -1.368 0.080 H5 8WQ 21 8WQ H10 H9 H 0 1 N N N 78.516 86.475 61.921 -4.211 1.404 -0.005 H10 8WQ 22 8WQ H8 H10 H 0 1 N N N 78.764 91.787 62.509 -1.360 -3.057 0.864 H8 8WQ 23 # 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 8WQ O5 C6 DOUB N N 1 8WQ O3 C5 DOUB N N 2 8WQ C6 C5 SING N N 3 8WQ C6 O4 SING N N 4 8WQ C5 C1 SING N N 5 8WQ O6 C7 SING N N 6 8WQ C1 C7 SING N N 7 8WQ C1 C2 SING N N 8 8WQ C7 C3 SING N N 9 8WQ N1 C3 SING N N 10 8WQ N1 C2 SING N N 11 8WQ C2 C4 SING N N 12 8WQ C4 O2 DOUB N N 13 8WQ C4 O1 SING N N 14 8WQ C3 H4 SING N N 15 8WQ C3 H3 SING N N 16 8WQ C2 H2 SING N N 17 8WQ C1 H1 SING N N 18 8WQ C7 H7 SING N N 19 8WQ O1 H9 SING N N 20 8WQ N1 H5 SING N N 21 8WQ O4 H10 SING N N 22 8WQ O6 H8 SING N N 23 # 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 8WQ InChI InChI 1.03 "InChI=1S/C7H9NO6/c9-2-1-8-4(6(11)12)3(2)5(10)7(13)14/h2-4,8-9H,1H2,(H,11,12)(H,13,14)/t2-,3-,4-/m0/s1" 8WQ InChIKey InChI 1.03 XAWWSRPWEJXFEU-HZLVTQRSSA-N 8WQ SMILES_CANONICAL CACTVS 3.385 "O[C@H]1CN[C@@H]([C@H]1C(=O)C(O)=O)C(O)=O" 8WQ SMILES CACTVS 3.385 "O[CH]1CN[CH]([CH]1C(=O)C(O)=O)C(O)=O" 8WQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1[C@@H]([C@@H]([C@H](N1)C(=O)O)C(=O)C(=O)O)O" 8WQ SMILES "OpenEye OEToolkits" 2.0.6 "C1C(C(C(N1)C(=O)O)C(=O)C(=O)O)O" # 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 8WQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},3~{R},4~{R})-3-(carboxycarbonyl)-4-oxidanyl-pyrrolidine-2-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 8WQ "Create component" 2017-03-17 EBI 8WQ "Initial release" 2017-07-26 RCSB #