data_HV2
#

_chem_comp.id                                   HV2
_chem_comp.name                                 "1,1-bis(oxidanylidene)thietan-3-ol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C3 H6 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-12-19
_chem_comp.pdbx_modified_date                   2019-03-22
_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                       122.143
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HV2
_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       6QAL
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
HV2  C2   C1  C  0  1  N  N  N   3.060  14.924  37.684  -1.420   0.383   0.023  C2   HV2   1  
HV2  C3   C2  C  0  1  N  N  N   2.163  13.789  38.286  -0.509  -0.230   1.089  C3   HV2   2  
HV2  C7   C3  C  0  1  N  N  N   1.889  15.364  36.743  -0.530  -0.211  -1.072  C7   HV2   3  
HV2  O1   O1  O  0  1  N  N  N   3.593  15.883  38.567  -2.740  -0.163   0.031  O1   HV2   4  
HV2  S4   S1  S  0  1  N  N  N   1.361  13.653  36.694   0.920   0.001  -0.003  S4   HV2   5  
HV2  O5   O2  O  0  1  N  N  N   2.120  12.886  35.765   1.408   1.336   0.004  O5   HV2   6  
HV2  O6   O3  O  0  1  N  N  N  -0.060  13.492  36.779   1.786  -1.126  -0.022  O6   HV2   7  
HV2  H11  H1  H  0  1  N  N  N   2.714  12.889  38.597  -0.454   0.367   2.000  H11  HV2   8  
HV2  H10  H2  H  0  1  N  N  N   1.502  14.115  39.103  -0.730  -1.278   1.291  H10  HV2   9  
HV2  H12  H3  H  0  1  N  N  N   1.166  16.051  37.206  -0.755  -1.255  -1.288  H12  HV2  10  
HV2  H13  H4  H  0  1  N  N  N   2.211  15.770  35.773  -0.492   0.402  -1.973  H13  HV2  11  
HV2  H8   H5  H  0  1  N  N  N   4.113  16.510  38.078  -3.326   0.216  -0.639  H8   HV2  12  
HV2  H9   H8  H  0  1  N  N  N   3.852  14.465  37.075  -1.418   1.473   0.032  H9   HV2  13  
#   #
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
HV2  C2  C3   SING  N  N   1  
HV2  C2  C7   SING  N  N   2  
HV2  C2  O1   SING  N  N   3  
HV2  C3  S4   SING  N  N   4  
HV2  C7  S4   SING  N  N   5  
HV2  S4  O5   DOUB  N  N   6  
HV2  S4  O6   DOUB  N  N   7  
HV2  C3  H11  SING  N  N   8  
HV2  C3  H10  SING  N  N   9  
HV2  C7  H12  SING  N  N  10  
HV2  C7  H13  SING  N  N  11  
HV2  O1  H8   SING  N  N  12  
HV2  C2  H9   SING  N  N  13  
#   #
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
HV2  InChI             InChI                 1.03   "InChI=1S/C3H6O3S/c4-3-1-7(5,6)2-3/h3-4H,1-2H2"  
HV2  InChIKey          InChI                 1.03   CIUZABLJPXPIFC-UHFFFAOYSA-N  
HV2  SMILES_CANONICAL  CACTVS                3.385  "OC1C[S](=O)(=O)C1"  
HV2  SMILES            CACTVS                3.385  "OC1C[S](=O)(=O)C1"  
HV2  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C1C(CS1(=O)=O)O"  
HV2  SMILES            "OpenEye OEToolkits"  2.0.6  "C1C(CS1(=O)=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          HV2
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "1,1-bis(oxidanylidene)thietan-3-ol"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HV2  "Create component"  2018-12-19  EBI   
HV2  "Initial release"   2019-03-27  RCSB  
##
