data_QZT
#

_chem_comp.id                                   QZT
_chem_comp.name                                 "thiolane 1-oxide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C4 H8 O S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-08-24
_chem_comp.pdbx_modified_date                   2021-06-11
_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                       104.171
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QZT
_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       7A4K
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
QZT  C   C1  C  0  1  N  N  N  20.255  31.585   -9.620   0.363   1.387  -0.043  C   QZT   1  
QZT  O   O1  O  0  1  N  N  N  20.287  32.114   -7.009  -1.761  -0.044   0.696  O   QZT   2  
QZT  C1  C2  C  0  1  N  N  N  19.507  32.907   -9.888   1.719   0.654   0.028  C1  QZT   3  
QZT  C2  C3  C  0  1  N  N  N  20.591  33.929   -9.939   1.478  -0.797   0.481  C2  QZT   4  
QZT  C3  C4  C  0  1  N  N  N  21.506  33.708   -8.742   0.307  -1.348  -0.374  C3  QZT   5  
QZT  S   S1  S  0  1  N  N  N  21.236  32.033   -8.163  -0.858   0.068  -0.395  S   QZT   6  
QZT  H1  H1  H  0  1  N  N  N  19.557  30.763   -9.400   0.140   1.867   0.909  H1  QZT   7  
QZT  H2  H2  H  0  1  N  N  N  20.896  31.304  -10.468   0.370   2.123  -0.847  H2  QZT   8  
QZT  H4  H4  H  0  1  N  N  N  18.799  33.128   -9.075   2.189   0.656  -0.955  H4  QZT   9  
QZT  H5  H5  H  0  1  N  N  N  18.965  32.863  -10.844   2.369   1.155   0.745  H5  QZT  10  
QZT  H6  H6  H  0  1  N  N  N  21.164  33.819  -10.872   2.375  -1.393   0.313  H6  QZT  11  
QZT  H7  H7  H  0  1  N  N  N  20.155  34.938   -9.894   1.210  -0.818   1.537  H7  QZT  12  
QZT  H8  H8  H  0  1  N  N  N  22.556  33.837   -9.043   0.643  -1.590  -1.383  H8  QZT  13  
QZT  H9  H9  H  0  1  N  N  N  21.262  34.425   -7.945  -0.146  -2.217   0.103  H9  QZT  14  
#   #
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
QZT  C2  C1  SING  N  N   1  
QZT  C2  C3  SING  N  N   2  
QZT  C1  C   SING  N  N   3  
QZT  C   S   SING  N  N   4  
QZT  C3  S   SING  N  N   5  
QZT  S   O   DOUB  N  N   6  
QZT  C   H1  SING  N  N   7  
QZT  C   H2  SING  N  N   8  
QZT  C1  H4  SING  N  N   9  
QZT  C1  H5  SING  N  N  10  
QZT  C2  H6  SING  N  N  11  
QZT  C2  H7  SING  N  N  12  
QZT  C3  H8  SING  N  N  13  
QZT  C3  H9  SING  N  N  14  
#   #
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
QZT  InChI             InChI                 1.03   InChI=1S/C4H8OS/c5-6-3-1-2-4-6/h1-4H2  
QZT  InChIKey          InChI                 1.03   ISXOBTBCNRIIQO-UHFFFAOYSA-N  
QZT  SMILES_CANONICAL  CACTVS                3.385  O=[S]1CCCC1  
QZT  SMILES            CACTVS                3.385  O=[S]1CCCC1  
QZT  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C1CCS(=O)C1"  
QZT  SMILES            "OpenEye OEToolkits"  2.0.7  "C1CCS(=O)C1"  
#
_pdbx_chem_comp_identifier.comp_id          QZT
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "thiolane 1-oxide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QZT  "Create component"  2020-08-24  PDBE  
QZT  "Initial release"   2021-06-16  RCSB  
##
