data_2UZ # _chem_comp.id 2UZ _chem_comp.name "(2R)-2-[(R)-amino(carboxy)methyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H10 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(6R,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, hydrolyzed form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-17 _chem_comp.pdbx_modified_date 2021-03-13 _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 218.230 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2UZ _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 4OLD _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 2UZ O O O 0 1 N N N 23.697 7.007 15.009 3.668 -0.936 0.912 O 2UZ 1 2UZ C C C 0 1 N N N 22.461 6.840 15.205 3.062 -0.354 0.043 C 2UZ 2 2UZ OXT OXT O 0 1 N N N 21.813 7.453 16.036 3.579 0.754 -0.509 OXT 2UZ 3 2UZ CA CA C 0 1 N N R 21.641 5.781 14.407 1.728 -0.878 -0.424 CA 2UZ 4 2UZ N N N 0 1 N N N 20.219 5.921 14.946 1.603 -2.295 -0.057 N 2UZ 5 2UZ CB CB C 0 1 N N R 22.007 5.803 12.814 0.605 -0.078 0.239 CB 2UZ 6 2UZ NAH NAH N 0 1 N N N 20.924 5.184 11.998 -0.700 -0.641 -0.137 NAH 2UZ 7 2UZ SAI SAI S 0 1 N N N 23.631 5.191 12.289 0.641 1.646 -0.350 SAI 2UZ 8 2UZ CAG CAG C 0 1 N N N 23.473 5.495 10.476 -0.837 2.328 0.463 CAG 2UZ 9 2UZ CAF CAF C 0 1 N N N 22.315 4.920 9.984 -1.979 1.366 0.309 CAF 2UZ 10 2UZ CAL CAL C 0 1 N N N 21.121 4.812 10.721 -1.871 0.081 0.056 CAL 2UZ 11 2UZ CAJ CAJ C 0 1 N N N 20.080 4.078 10.123 -3.132 -0.678 -0.034 CAJ 2UZ 12 2UZ OAD OAD O 0 1 N N N 20.141 3.805 8.865 -3.108 -1.870 -0.265 OAD 2UZ 13 2UZ OAB OAB O 0 1 N N N 19.181 3.560 10.852 -4.311 -0.048 0.140 OAB 2UZ 14 2UZ H1 H1 H 0 1 N N N 22.381 8.059 16.497 4.438 1.050 -0.179 H1 2UZ 15 2UZ H2 H2 H 0 1 N N N 22.000 4.804 14.762 1.657 -0.776 -1.507 H2 2UZ 16 2UZ H3 H3 H 0 1 N N N 19.620 5.269 14.481 1.666 -2.416 0.943 H3 2UZ 17 2UZ H4 H4 H 0 1 N N N 20.215 5.735 15.929 0.745 -2.687 -0.415 H4 2UZ 18 2UZ H6 H6 H 0 1 N N N 22.033 6.869 12.542 0.722 -0.103 1.322 H6 2UZ 19 2UZ H7 H7 H 0 1 N N N 23.444 6.579 10.293 -0.631 2.482 1.522 H7 2UZ 20 2UZ H8 H8 H 0 1 N N N 24.341 5.059 9.960 -1.098 3.280 0.001 H8 2UZ 21 2UZ H11 H11 H 0 1 N N N 18.631 2.994 10.323 -5.110 -0.588 0.072 H11 2UZ 22 2UZ H9 H9 H 0 1 N N N 22.328 4.532 8.976 -2.977 1.764 0.418 H9 2UZ 23 2UZ H10 H10 H 0 1 N N N 20.639 4.361 12.489 -0.744 -1.528 -0.527 H10 2UZ 24 # # 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 2UZ O C DOUB N N 1 2UZ C OXT SING N N 2 2UZ OXT H1 SING N N 3 2UZ CA N SING N N 4 2UZ CA C SING N N 5 2UZ CA H2 SING N N 6 2UZ N H3 SING N N 7 2UZ N H4 SING N N 8 2UZ CB CA SING N N 9 2UZ CB H6 SING N N 10 2UZ NAH CB SING N N 11 2UZ SAI CB SING N N 12 2UZ CAG SAI SING N N 13 2UZ CAG H7 SING N N 14 2UZ CAG H8 SING N N 15 2UZ CAF CAG SING N N 16 2UZ CAF CAL DOUB N N 17 2UZ CAL NAH SING N N 18 2UZ CAJ CAL SING N N 19 2UZ CAJ OAB SING N N 20 2UZ OAD CAJ DOUB N N 21 2UZ OAB H11 SING N N 22 2UZ CAF H9 SING N N 23 2UZ NAH H10 SING N N 24 # # 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 2UZ SMILES ACDLabs 12.01 "O=C(O)C(N)C1SCC=C(C(=O)O)N1" 2UZ InChI InChI 1.03 "InChI=1S/C7H10N2O4S/c8-4(7(12)13)5-9-3(6(10)11)1-2-14-5/h1,4-5,9H,2,8H2,(H,10,11)(H,12,13)/t4-,5+/m0/s1" 2UZ InChIKey InChI 1.03 ILCKCFSUIJSDAX-CRCLSJGQSA-N 2UZ SMILES_CANONICAL CACTVS 3.370 "N[C@@H]([C@@H]1NC(=CCS1)C(O)=O)C(O)=O" 2UZ SMILES CACTVS 3.370 "N[CH]([CH]1NC(=CCS1)C(O)=O)C(O)=O" 2UZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1C=C(NC(S1)C(C(=O)O)N)C(=O)O" 2UZ SMILES "OpenEye OEToolkits" 1.7.6 "C1C=C(NC(S1)C(C(=O)O)N)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 2UZ "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-[(R)-amino(carboxy)methyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid" 2UZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(1-azanyl-2-oxidanyl-2-oxidanylidene-ethyl)-3,6-dihydro-2H-1,3-thiazine-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 2UZ "Create component" 2014-02-17 RCSB 2UZ "Initial release" 2014-05-28 RCSB 2UZ "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2UZ _pdbx_chem_comp_synonyms.name "(6R,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, hydrolyzed form" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##