data_GHO
# 
_chem_comp.id                                    GHO 
_chem_comp.name                                  "(1R)-1-hydroxyethane-1-sulfonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H6 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-20 
_chem_comp.pdbx_modified_date                    2024-06-28 
_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                        126.132 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GHO 
_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        8TDB 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
GHO C01 C1 C 0 1 N N R N N N 25.779 183.895 -8.815  -1.122 -0.023 -0.485 C01 GHO 1  
GHO C02 C2 C 0 1 N N N N N N 26.137 182.407 -8.999  -1.721 1.318  -0.058 C02 GHO 2  
GHO O03 O1 O 0 1 N N N N N N 25.368 184.084 -7.455  -1.860 -1.089 0.117  O03 GHO 3  
GHO O05 O2 O 0 1 N N N N N N 23.178 183.597 -9.777  0.709  0.084  1.453  O05 GHO 4  
GHO O06 O3 O 0 1 N N N N N N 24.836 184.709 -11.208 1.275  -1.191 -0.590 O06 GHO 5  
GHO O07 O4 O 0 1 N N N N N N 23.955 185.832 -9.331  1.254  1.133  -0.549 O07 GHO 6  
GHO S04 S1 S 0 1 N N N N N N 24.237 184.543 -9.905  0.609  -0.110 0.049  S04 GHO 7  
GHO H1  H1 H 0 1 N N N N N N 26.630 184.536 -9.088  -1.173 -0.114 -1.571 H1  GHO 8  
GHO H2  H2 H 0 1 N N N N N N 26.994 182.154 -8.358  -1.158 2.131  -0.517 H2  GHO 9  
GHO H3  H3 H 0 1 N N N N N N 25.274 181.785 -8.719  -2.762 1.370  -0.378 H3  GHO 10 
GHO H4  H4 H 0 1 N N N N N N 26.398 182.220 -10.051 -1.671 1.409  1.027  H4  GHO 11 
GHO H5  H5 H 0 1 N N N N N N 26.060 183.794 -6.872  -2.796 -1.104 -0.125 H5  GHO 12 
GHO H6  H6 H 0 1 N N N N N N 24.225 186.514 -9.935  2.194  1.225  -0.345 H6  GHO 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 
GHO O06 S04 DOUB N N 1  
GHO S04 O05 DOUB N N 2  
GHO S04 O07 SING N N 3  
GHO S04 C01 SING N N 4  
GHO C02 C01 SING N N 5  
GHO C01 O03 SING N N 6  
GHO C01 H1  SING N N 7  
GHO C02 H2  SING N N 8  
GHO C02 H3  SING N N 9  
GHO C02 H4  SING N N 10 
GHO O03 H5  SING N N 11 
GHO O07 H6  SING N N 12 
# 
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 
GHO SMILES           ACDLabs              12.01 "CC(O)S(=O)(=O)O"                                               
GHO InChI            InChI                1.06  "InChI=1S/C2H6O4S/c1-2(3)7(4,5)6/h2-3H,1H3,(H,4,5,6)/t2-/m1/s1" 
GHO InChIKey         InChI                1.06  WLXGQMVCYPUOLM-UWTATZPHSA-N                                     
GHO SMILES_CANONICAL CACTVS               3.385 "C[C@H](O)[S](O)(=O)=O"                                         
GHO SMILES           CACTVS               3.385 "C[CH](O)[S](O)(=O)=O"                                          
GHO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](O)S(=O)(=O)O"                                           
GHO SMILES           "OpenEye OEToolkits" 2.0.7 "CC(O)S(=O)(=O)O"                                               
# 
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 
GHO "SYSTEMATIC NAME" ACDLabs              12.01 "(1R)-1-hydroxyethane-1-sulfonic acid"  
GHO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{R})-1-oxidanylethanesulfonic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GHO "Create component" 2023-07-20 RCSB 
GHO "Initial release"  2024-07-03 RCSB 
# 
