data_ZPO # _chem_comp.id ZPO _chem_comp.name "pyrazolidine-1-carboxylic acid" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H8 N2 O2" _chem_comp.mon_nstd_parent_comp_id PRO _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-22 _chem_comp.pdbx_modified_date 2023-11-03 _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 116.119 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZPO _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 6M80 _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_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 ZPO N N1 N 0 1 N N N Y Y N -5.246 4.157 -7.463 -0.703 -1.116 0.198 N ZPO 1 ZPO CB C1 C 0 1 N N N N N N -5.919 4.468 -5.366 -0.855 1.203 0.065 CB ZPO 2 ZPO CG C2 C 0 1 N N N N N N -6.107 2.996 -5.735 -2.290 0.626 0.115 CG ZPO 3 ZPO C C3 C 0 1 N N N Y N Y -3.558 4.707 -5.948 1.381 0.082 -0.015 C ZPO 4 ZPO O O1 O 0 1 N N N Y N Y -2.765 4.147 -6.596 1.944 1.153 -0.118 O ZPO 5 ZPO CD C4 C 0 1 N N N N N N -6.004 2.896 -7.207 -2.046 -0.830 -0.367 CD ZPO 6 ZPO NA N2 N 0 1 N N N Y N N -4.956 4.812 -6.292 0.038 0.032 0.078 NA ZPO 7 ZPO H H1 H 0 1 N Y N Y Y N -4.391 3.934 -7.931 -0.770 -1.403 1.163 H1 ZPO 8 ZPO HB3 H2 H 0 1 N N N N N N -5.558 4.590 -4.334 -0.711 1.777 -0.850 HB3 ZPO 9 ZPO HB2 H3 H 0 1 N N N N N N -6.845 5.047 -5.502 -0.669 1.830 0.937 HB2 ZPO 10 ZPO HG2 H4 H 0 1 N N N N N N -7.096 2.648 -5.402 -2.684 0.642 1.132 HG2 ZPO 11 ZPO HG3 H5 H 0 1 N N N N N N -5.324 2.386 -5.260 -2.951 1.160 -0.567 HG3 ZPO 12 ZPO HD2 H7 H 0 1 N N N N N N -6.991 2.900 -7.693 -2.031 -0.882 -1.456 HD2 ZPO 13 ZPO HD3 H8 H 0 1 N N N N N N -5.443 2.004 -7.523 -2.795 -1.507 0.044 HD3 ZPO 14 ZPO OXT OXT O 0 1 N Y N Y N Y -3.221 5.460 -4.861 2.100 -1.057 0.007 OXT ZPO 15 ZPO HXT H9 H 0 1 N Y N Y N Y -2.279 5.441 -4.742 3.060 -0.971 -0.062 H2 ZPO 16 # 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 ZPO N CD SING N N 1 ZPO N NA SING N N 2 ZPO CD CG SING N N 3 ZPO O C DOUB N N 4 ZPO NA C SING N N 5 ZPO NA CB SING N N 6 ZPO CG CB SING N N 7 ZPO N H SING N N 8 ZPO CB HB3 SING N N 9 ZPO CB HB2 SING N N 10 ZPO CG HG2 SING N N 11 ZPO CG HG3 SING N N 12 ZPO CD HD2 SING N N 13 ZPO CD HD3 SING N N 14 ZPO C OXT SING N N 15 ZPO OXT HXT SING N N 16 # 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 ZPO SMILES ACDLabs 12.01 "N1CCCN1C(O)=O" ZPO InChI InChI 1.03 "InChI=1S/C4H8N2O2/c7-4(8)6-3-1-2-5-6/h5H,1-3H2,(H,7,8)" ZPO InChIKey InChI 1.03 FNNIAKKPBXJGNJ-UHFFFAOYSA-N ZPO SMILES_CANONICAL CACTVS 3.385 "OC(=O)N1CCCN1" ZPO SMILES CACTVS 3.385 "OC(=O)N1CCCN1" ZPO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CNN(C1)C(=O)O" ZPO SMILES "OpenEye OEToolkits" 2.0.6 "C1CNN(C1)C(=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 ZPO "SYSTEMATIC NAME" ACDLabs 12.01 "pyrazolidine-1-carboxylic acid" ZPO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "pyrazolidine-1-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 ZPO "Create component" 2018-08-22 RCSB ZPO "Initial release" 2019-07-03 RCSB ZPO "Modify backbone" 2023-11-03 PDBE #