data_JZA # _chem_comp.id JZA _chem_comp.name "4-[(1,1-dioxido-1,2-thiazetidin-2-yl)carbonyl]morpholine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H12 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms beta-sultam _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-08-10 _chem_comp.pdbx_modified_date 2020-06-17 _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 220.246 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JZA _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 3IIQ _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 JZA C11 C11 C 0 1 N N N -12.180 10.152 -8.875 -1.678 -1.138 0.400 C11 JZA 1 JZA C13 C13 C 0 1 N N N -11.793 8.699 -8.461 -2.867 -1.434 -0.521 C13 JZA 2 JZA O14 O14 O 0 1 N N N -12.146 7.707 -9.486 -3.947 -0.558 -0.192 O14 JZA 3 JZA C12 C12 C 0 1 N N N -13.554 7.784 -9.946 -3.657 0.828 -0.390 C12 JZA 4 JZA C10 C10 C 0 1 N N N -14.146 9.216 -9.949 -2.508 1.240 0.538 C10 JZA 5 JZA N9 N9 N 0 1 N N N -13.065 10.230 -10.073 -1.391 0.304 0.338 N9 JZA 6 JZA C7 C7 C 0 1 N N N -13.644 11.609 -10.315 -0.142 0.753 0.105 C7 JZA 7 JZA O8 O8 O 0 1 N N N -12.999 12.627 -9.504 0.049 1.936 -0.103 O8 JZA 8 JZA N6 N6 N 0 1 N N N -13.552 12.086 -11.730 0.895 -0.108 0.104 N6 JZA 9 JZA C5 C5 C 0 1 N N N -14.013 13.518 -11.842 1.035 -1.545 0.330 C5 JZA 10 JZA C4 C4 C 0 1 N N N -15.196 13.265 -12.809 2.376 -1.330 1.029 C4 JZA 11 JZA S1 S1 S 0 1 N N N -14.688 11.520 -12.818 2.521 0.034 -0.162 S1 JZA 12 JZA O2 O2 O 0 1 N N N -14.094 11.058 -14.133 2.811 -0.385 -1.488 O2 JZA 13 JZA O3 O3 O 0 1 N N N -15.747 10.606 -12.254 2.978 1.255 0.403 O3 JZA 14 JZA H11 H11 H 0 1 N N N -12.712 10.615 -8.030 -1.927 -1.419 1.423 H11 JZA 15 JZA H11A H11A H 0 0 N N N -11.253 10.698 -9.103 -0.806 -1.701 0.066 H11A JZA 16 JZA H13 H13 H 0 1 N N N -10.706 8.661 -8.300 -2.572 -1.276 -1.559 H13 JZA 17 JZA H13A H13A H 0 0 N N N -12.329 8.447 -7.534 -3.184 -2.469 -0.386 H13A JZA 18 JZA H12 H12 H 0 1 N N N -13.595 7.399 -10.976 -3.365 0.995 -1.427 H12 JZA 19 JZA H12A H12A H 0 0 N N N -14.165 7.167 -9.270 -4.542 1.422 -0.160 H12A JZA 20 JZA H10 H10 H 0 1 N N N -14.835 9.319 -10.801 -2.186 2.253 0.296 H10 JZA 21 JZA H10A H10A H 0 0 N N N -14.689 9.383 -9.007 -2.841 1.199 1.575 H10A JZA 22 JZA H5 H5 H 0 1 N N N -14.312 13.965 -10.882 0.269 -1.949 0.993 H5 JZA 23 JZA H5A H5A H 0 1 N N N -13.249 14.200 -12.244 1.123 -2.115 -0.595 H5A JZA 24 JZA H4 H4 H 0 1 N N N -16.209 13.503 -12.453 2.294 -1.014 2.069 H4 JZA 25 JZA H4A H4A H 0 1 N N N -15.199 13.804 -13.768 3.095 -2.134 0.876 H4A JZA 26 # # 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 JZA C11 C13 SING N N 1 JZA C11 N9 SING N N 2 JZA C13 O14 SING N N 3 JZA O14 C12 SING N N 4 JZA C12 C10 SING N N 5 JZA C10 N9 SING N N 6 JZA N9 C7 SING N N 7 JZA C7 O8 DOUB N N 8 JZA C7 N6 SING N N 9 JZA N6 C5 SING N N 10 JZA N6 S1 SING N N 11 JZA C5 C4 SING N N 12 JZA C4 S1 SING N N 13 JZA S1 O2 DOUB N N 14 JZA S1 O3 DOUB N N 15 JZA C11 H11 SING N N 16 JZA C11 H11A SING N N 17 JZA C13 H13 SING N N 18 JZA C13 H13A SING N N 19 JZA C12 H12 SING N N 20 JZA C12 H12A SING N N 21 JZA C10 H10 SING N N 22 JZA C10 H10A SING N N 23 JZA C5 H5 SING N N 24 JZA C5 H5A SING N N 25 JZA C4 H4 SING N N 26 JZA C4 H4A SING N N 27 # # 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 JZA SMILES ACDLabs 12.01 "O=C(N1CCOCC1)N2CCS2(=O)=O" JZA SMILES_CANONICAL CACTVS 3.370 "O=C(N1CCOCC1)N2CC[S]2(=O)=O" JZA SMILES CACTVS 3.370 "O=C(N1CCOCC1)N2CC[S]2(=O)=O" JZA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1COCCN1C(=O)N2CCS2(=O)=O" JZA SMILES "OpenEye OEToolkits" 1.7.0 "C1COCCN1C(=O)N2CCS2(=O)=O" JZA InChI InChI 1.03 "InChI=1S/C7H12N2O4S/c10-7(8-1-4-13-5-2-8)9-3-6-14(9,11)12/h1-6H2" JZA InChIKey InChI 1.03 FLIYHWNBIOGIBH-UHFFFAOYSA-N # # 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 JZA "SYSTEMATIC NAME" ACDLabs 12.01 "(1,1-dioxido-1,2-thiazetidin-2-yl)(morpholin-4-yl)methanone" JZA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(1,1-dioxo-1,2-thiazetidin-2-yl)-morpholin-4-yl-methanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JZA "Create component" 2009-08-10 RCSB JZA "Modify descriptor" 2011-06-04 RCSB JZA "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id JZA _pdbx_chem_comp_synonyms.name beta-sultam _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##