data_OZT # _chem_comp.id OZT _chem_comp.name "(4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylic acid" _chem_comp.type "L-peptide NH3 amino terminus" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H7 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-09 _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 145.113 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OZT _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 3H6F _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 OZT O1 O1 O 0 1 N N N N N N 23.330 30.674 30.030 1.495 -0.614 0.672 O1 OZT 1 OZT C2 C2 C 0 1 N N R N N N 23.231 32.037 29.652 0.172 -1.159 0.399 C2 OZT 2 OZT CA CA C 0 1 N N S Y N N 21.823 32.472 29.790 -0.449 -0.153 -0.590 CA OZT 3 OZT N N N 0 1 N N N Y Y N 21.199 31.617 30.812 0.604 0.859 -0.767 N OZT 4 OZT C5 C5 C 0 1 N N N N N N 22.032 30.516 30.737 1.663 0.518 -0.020 C5 OZT 5 OZT O6 O6 O 0 1 N N N N N N 21.755 29.494 31.335 2.682 1.179 0.027 O6 OZT 6 OZT C7 C7 C 0 1 N N N N N N 24.082 32.869 30.529 0.283 -2.543 -0.243 C7 OZT 7 OZT C C C 0 1 N N N Y N Y 21.137 32.278 28.418 -1.688 0.471 -0.002 C OZT 8 OZT O O O 0 1 N N N Y N Y 20.832 31.142 28.045 -1.635 1.573 0.490 O OZT 9 OZT H20 H2 H 0 1 N N N N N N 23.565 32.151 28.610 -0.418 -1.208 1.315 H2 OZT 10 OZT HA HA H 0 1 N N N Y N N 21.735 33.526 30.091 -0.677 -0.639 -1.538 HA OZT 11 OZT H HN H 0 1 N N N Y Y N 20.402 31.784 31.393 0.543 1.644 -1.334 HN OZT 12 OZT H17 H17 H 0 1 N N N N N N 25.038 33.076 30.025 0.787 -3.223 0.444 H17 OZT 13 OZT H27 H27 H 0 1 N N N N N N 23.569 33.818 30.745 -0.715 -2.923 -0.463 H27 OZT 14 OZT H37 H37 H 0 1 N N N N N N 24.273 32.333 31.470 0.856 -2.470 -1.167 H37 OZT 15 OZT OXT OXT O 0 1 N Y N Y N Y 20.858 33.407 27.587 -2.852 -0.198 -0.025 OXT OZT 16 OZT HXT HXT H 0 1 N Y N Y N Y 20.438 33.115 26.786 -3.620 0.243 0.364 HXT OZT 17 # 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 OZT O1 C2 SING N N 1 OZT O1 C5 SING N N 2 OZT C2 CA SING N N 3 OZT C2 C7 SING N N 4 OZT C2 H20 SING N N 5 OZT CA N SING N N 6 OZT CA C SING N N 7 OZT CA HA SING N N 8 OZT N C5 SING N N 9 OZT N H SING N N 10 OZT C5 O6 DOUB N N 11 OZT C7 H17 SING N N 12 OZT C7 H27 SING N N 13 OZT C7 H37 SING N N 14 OZT C O DOUB N N 15 OZT C OXT SING N N 16 OZT OXT HXT SING N N 17 # 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 OZT SMILES_CANONICAL CACTVS 3.352 "C[C@H]1OC(=O)N[C@@H]1C(O)=O" OZT SMILES CACTVS 3.352 "C[CH]1OC(=O)N[CH]1C(O)=O" OZT SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C[C@@H]1[C@H](NC(=O)O1)C(=O)O" OZT SMILES "OpenEye OEToolkits" 1.6.1 "CC1C(NC(=O)O1)C(=O)O" OZT InChI InChI 1.03 "InChI=1S/C5H7NO4/c1-2-3(4(7)8)6-5(9)10-2/h2-3H,1H3,(H,6,9)(H,7,8)/t2-,3+/m1/s1" OZT InChIKey InChI 1.03 KYNKAUUXUQOZSQ-GBXIJSLDSA-N # _pdbx_chem_comp_identifier.comp_id OZT _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "(4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-4-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 OZT "Create component" 2009-06-09 RCSB OZT "Modify descriptor" 2011-06-04 RCSB OZT "Modify backbone" 2023-11-03 PDBE #