data_TH7
#

_chem_comp.id                                   TH7
_chem_comp.name                                 "2,4-dihydroxybenzenesulfenic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C6 H6 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "4-HYDROXYSULFANYLBENZENE-1,3-DIOL"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2009-12-22
_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                       158.175
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TH7
_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       ?
_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
TH7  C1   C1   C  0  1  Y  N  N  -6.589   3.550  16.146   1.526  -1.019   0.062  C1   TH7   1  
TH7  O1   O1   O  0  1  N  N  N  -7.010   1.753  17.483  -0.570  -2.126  -0.128  O1   TH7   2  
TH7  S1   S1   S  0  1  N  N  N  -4.929  -0.077  16.531  -2.241   0.319  -0.437  S1   TH7   3  
TH7  C2   C2   C  0  1  Y  N  N  -6.303   2.251  16.549   0.151  -0.973  -0.099  C2   TH7   4  
TH7  C3   C3   C  0  1  Y  N  N  -5.283   1.515  15.970  -0.492   0.256  -0.231  C3   TH7   5  
TH7  O3   O3   O  0  1  N  N  N  -6.120   5.363  14.703   3.609   0.113   0.251  O3   TH7   6  
TH7  C4   C4   C  0  1  Y  N  N  -4.518   2.092  14.939   0.246   1.430  -0.200  C4   TH7   7  
TH7  O4   O4   O  0  1  N  N  N  -6.154  -0.276  17.322  -2.752   0.399   0.995  O4   TH7   8  
TH7  C5   C5   C  0  1  Y  N  N  -4.836   3.388  14.534   1.618   1.381  -0.040  C5   TH7   9  
TH7  C6   C6   C  0  1  Y  N  N  -5.841   4.096  15.130   2.259   0.158   0.092  C6   TH7  10  
TH7  H1   H1   H  0  1  N  N  N  -7.378   4.116  16.619   2.026  -1.970   0.169  H1   TH7  11  
TH7  HO3  HO3  H  0  1  N  N  N  -5.524   5.600  14.002   4.101   0.059  -0.580  HO3  TH7  12  
TH7  H4   H4   H  0  1  N  N  N  -3.709   1.547  14.475  -0.251   2.383  -0.302  H4   TH7  13  
TH7  H5   H5   H  0  1  N  N  N  -4.275   3.842  13.731   2.191   2.296  -0.017  H5   TH7  14  
TH7  H51  H51  H  0  1  N  N  N  -6.717   0.868  17.665  -0.880  -2.418   0.740  H51  TH7  15  
TH7  H6   H6   H  0  1  N  N  N  -6.136  -1.137  17.724  -3.715   0.442   1.067  H6   TH7  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
TH7  C1  C2   SING  Y  N   1  
TH7  C1  C6   DOUB  Y  N   2  
TH7  C1  H1   SING  N  N   3  
TH7  O1  C2   SING  N  N   4  
TH7  S1  C3   SING  N  N   5  
TH7  S1  O4   SING  N  N   6  
TH7  C2  C3   DOUB  Y  N   7  
TH7  C3  C4   SING  Y  N   8  
TH7  O3  C6   SING  N  N   9  
TH7  O3  HO3  SING  N  N  10  
TH7  C4  C5   DOUB  Y  N  11  
TH7  C4  H4   SING  N  N  12  
TH7  C5  C6   SING  Y  N  13  
TH7  C5  H5   SING  N  N  14  
TH7  O1  H51  SING  N  N  15  
TH7  O4  H6   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
TH7  SMILES_CANONICAL  CACTVS                3.352  "OSc1ccc(O)cc1O"  
TH7  SMILES            CACTVS                3.352  "OSc1ccc(O)cc1O"  
TH7  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "c1cc(c(cc1O)O)SO"  
TH7  SMILES            "OpenEye OEToolkits"  1.7.0  "c1cc(c(cc1O)O)SO"  
TH7  InChI             InChI                 1.03   "InChI=1S/C6H6O3S/c7-4-1-2-6(10-9)5(8)3-4/h1-3,7-9H"  
TH7  InChIKey          InChI                 1.03   LJXFZIAMAZBGDO-UHFFFAOYSA-N  
#
_pdbx_chem_comp_identifier.comp_id          TH7
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  1.6.1
_pdbx_chem_comp_identifier.identifier       "4-hydroxysulfanylbenzene-1,3-diol"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
TH7  "Create component"      2009-12-22  RCSB  
TH7  "Modify aromatic_flag"  2011-06-04  RCSB  
TH7  "Modify descriptor"     2011-06-04  RCSB  
TH7  "Modify synonyms"       2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     TH7
_pdbx_chem_comp_synonyms.name        "4-HYDROXYSULFANYLBENZENE-1,3-DIOL"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
