data_QXE
#

_chem_comp.id                                   QXE
_chem_comp.name                                 "3-hydroxythietane-1,1-dioxide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C4 H8 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(3~{R})-1,1-bis(oxidanylidene)thiolan-3-ol"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-08-19
_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                       136.170
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QXE
_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       7A3V
_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
QXE  C1  C1  C  0  1  N  N  N  21.439  31.482   -8.640  -1.220   1.294  -0.081  C1  QXE   1  
QXE  C2  C2  C  0  1  N  N  R  22.006  32.747   -9.247  -1.565  -0.146   0.339  C2  QXE   2  
QXE  C3  C3  C  0  1  N  N  N  20.863  33.736   -9.288  -0.486  -1.062  -0.294  C3  QXE   3  
QXE  O1  O1  O  0  1  N  N  N  18.494  32.911   -8.417   1.622  -0.498   1.240  O1  QXE   4  
QXE  O2  O2  O  0  1  N  N  N  22.519  32.498  -10.556  -2.859  -0.502  -0.151  O2  QXE   5  
QXE  C   C4  C  0  1  N  N  N  20.171  31.219   -9.441   0.285   1.529   0.156  C   QXE   6  
QXE  O   O3  O  0  1  N  N  N  18.861  32.962  -10.848   1.855  -0.149  -1.183  O   QXE   7  
QXE  S   S1  S  0  1  N  N  N  19.391  32.749   -9.529   1.058  -0.117  -0.007  S   QXE   8  
QXE  H1  H1  H  0  1  N  N  N  21.204  31.631   -7.576  -1.451   1.434  -1.137  H1  QXE   9  
QXE  H2  H2  H  0  1  N  N  N  22.147  30.647   -8.746  -1.799   1.999   0.517  H2  QXE  10  
QXE  H3  H3  H  0  1  N  N  N  22.799  33.138   -8.593  -1.539  -0.234   1.425  H3  QXE  11  
QXE  H4  H4  H  0  1  N  N  N  20.994  34.442  -10.122  -0.450  -2.026   0.214  H4  QXE  12  
QXE  H5  H5  H  0  1  N  N  N  20.802  34.294   -8.342  -0.669  -1.195  -1.361  H5  QXE  13  
QXE  H6  H6  H  0  1  N  N  N  23.234  31.875  -10.503  -3.134  -1.399   0.081  H6  QXE  14  
QXE  H7  H7  H  0  1  N  N  N  19.532  30.486   -8.927   0.685   2.209  -0.596  H7  QXE  15  
QXE  H8  H8  H  0  1  N  N  N  20.417  30.850  -10.448   0.453   1.930   1.155  H8  QXE  16  
#   #
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
QXE  O   S   DOUB  N  N   1  
QXE  O2  C2  SING  N  N   2  
QXE  S   C   SING  N  N   3  
QXE  S   C3  SING  N  N   4  
QXE  S   O1  DOUB  N  N   5  
QXE  C   C1  SING  N  N   6  
QXE  C3  C2  SING  N  N   7  
QXE  C2  C1  SING  N  N   8  
QXE  C1  H1  SING  N  N   9  
QXE  C1  H2  SING  N  N  10  
QXE  C2  H3  SING  N  N  11  
QXE  C3  H4  SING  N  N  12  
QXE  C3  H5  SING  N  N  13  
QXE  O2  H6  SING  N  N  14  
QXE  C   H7  SING  N  N  15  
QXE  C   H8  SING  N  N  16  
#   #
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
QXE  InChI             InChI                 1.03   "InChI=1S/C4H8O3S/c5-4-1-2-8(6,7)3-4/h4-5H,1-3H2/t4-/m1/s1"  
QXE  InChIKey          InChI                 1.03   AMXKVIWWXBYXRS-SCSAIBSYSA-N  
QXE  SMILES_CANONICAL  CACTVS                3.385  "O[C@@H]1CC[S](=O)(=O)C1"  
QXE  SMILES            CACTVS                3.385  "O[CH]1CC[S](=O)(=O)C1"  
QXE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C1CS(=O)(=O)C[C@@H]1O"  
QXE  SMILES            "OpenEye OEToolkits"  2.0.7  "C1CS(=O)(=O)CC1O"  
#
_pdbx_chem_comp_identifier.comp_id          QXE
_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       "(3~{R})-1,1-bis(oxidanylidene)thiolan-3-ol"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     QXE
_pdbx_chem_comp_synonyms.name        "(3~{R})-1,1-bis(oxidanylidene)thiolan-3-ol"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QXE  "Create component"  2020-08-19  PDBE  
QXE  "Modify synonyms"   2021-03-13  RCSB  
QXE  "Initial release"   2021-06-16  RCSB  
##
