data_SOH
# 
_chem_comp.id                                    SOH 
_chem_comp.name                                  "HYDROGEN SULFATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAI 
_chem_comp.formula                               "H O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "HYDROSULFATE ION" 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2004-02-27 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        97.071 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SOH 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1SGL 
_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 
SOH S   S   S 0  1 N N N 7.946 45.418 37.493 -0.056 0.000  0.036  S   SOH 1 
SOH O1  O1  O 0  1 N N N 8.483 46.666 38.065 1.090  0.000  -0.965 O1  SOH 2 
SOH O2  O2  O -1 1 N N N 6.756 45.735 36.683 0.093  -1.208 0.832  O2  SOH 3 
SOH O3  O3  O 0  1 N N N 7.571 44.507 38.586 0.093  1.208  0.832  O3  SOH 4 
SOH O4  O4  O 0  1 N N N 8.966 44.765 36.647 -1.284 0.000  -0.744 O4  SOH 5 
SOH HO1 HO1 H 0  1 N N N 9.250 46.461 38.587 1.910  0.000  -0.451 HO1 SOH 6 
# 
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 
SOH S  O1  SING N N 1 
SOH S  O2  SING N N 2 
SOH S  O3  DOUB N N 3 
SOH S  O4  DOUB N N 4 
SOH O1 HO1 SING N N 5 
# 
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 
SOH SMILES           ACDLabs              10.04 [O-]S(=O)(=O)O                                           
SOH InChI            InChI                1.02b InChI=1/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-1/fHO4S/h1H/q-1 
SOH InChIKey         InChI                1.02b QAOWNCQODCNURD-SRBAFJFHCG                                
SOH SMILES_CANONICAL CACTVS               3.341 O[S]([O-])(=O)=O                                         
SOH SMILES           CACTVS               3.341 O[S]([O-])(=O)=O                                         
SOH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 OS(=O)(=O)[O-]                                           
SOH SMILES           "OpenEye OEToolkits" 1.5.0 OS(=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 
SOH "SYSTEMATIC NAME" ACDLabs              10.04 "hydrogen sulfate" 
SOH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "hydrogen sulfate" 
# 
