data_HSW
# 
_chem_comp.id                                    HSW 
_chem_comp.name                                  N-hydroxysulfamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "H4 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-12-07 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        112.108 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HSW 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_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 
HSW O3   O3   O 0 1 N N N -4.455 1.495  14.329 1.584  -3.543 1.781  O3   HSW 1  
HSW N2   N2   N 0 1 N N N -4.382 1.833  15.778 1.335  -2.517 0.815  N2   HSW 2  
HSW S1   S1   S 0 1 N N N -5.480 0.906  16.551 -0.326 -2.119 1.003  S1   HSW 3  
HSW O2   O2   O 0 1 N N N -6.861 1.413  16.297 -1.126 -3.255 0.587  O2   HSW 4  
HSW O1   O1   O 0 1 N N N -5.256 0.963  18.035 -0.520 -1.506 2.303  O1   HSW 5  
HSW N1   N1   N 0 1 N N N -5.283 -0.621 16.047 -0.460 -0.899 -0.187 N1   HSW 6  
HSW HO3  HO3  H 0 1 N N N -4.471 2.295  13.817 1.721  -3.048 2.607  HO3  HSW 7  
HSW HN2  HN2  H 0 1 N N N -3.465 1.647  16.130 1.611  -2.858 -0.116 HN2  HSW 8  
HSW HN11 1HN1 H 0 0 N N N -5.242 -0.640 15.048 -0.417 -1.189 -1.171 HN11 HSW 9  
HSW HN12 2HN1 H 0 0 N N N -4.432 -0.989 16.422 0.000  0.000  0.000  HN12 HSW 10 
# 
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 
HSW O3 N2   SING N N 1 
HSW N2 S1   SING N N 2 
HSW S1 O2   DOUB N N 3 
HSW S1 O1   DOUB N N 4 
HSW S1 N1   SING N N 5 
HSW O3 HO3  SING N N 6 
HSW N2 HN2  SING N N 7 
HSW N1 HN11 SING N N 8 
HSW N1 HN12 SING N N 9 
# 
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 
HSW SMILES           ACDLabs              10.04 O=S(=O)(N)NO                                         
HSW InChI            InChI                1.02b InChI=1/H4N2O3S/c1-6(4,5)2-3/h2-3H,(H2,1,4,5)/f/h1H2 
HSW InChIKey         InChI                1.02b FZTCJYJKHSXPEX-OCZFZXIACC                            
HSW SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)NO                                       
HSW SMILES           CACTVS               3.341 N[S](=O)(=O)NO                                       
HSW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 NS(=O)(=O)NO                                         
HSW SMILES           "OpenEye OEToolkits" 1.5.0 NS(=O)(=O)NO                                         
# 
_pdbx_chem_comp_identifier.comp_id           HSW 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        N-hydroxysulfamide 
# 
