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        ?
##
