data_HS7
# 
_chem_comp.id                                    HS7 
_chem_comp.name                                  N-oxo-2-(phenylsulfonylamino)ethanamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         N-(2-nitroso-2-oxoethyl)benzenesulfonamide 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-11-04 
_chem_comp.pdbx_modified_date                    2008-11-14 
_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                        228.225 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HS7 
_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        3F1A 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
HS7 O3  O3  O 0 1 N N N -3.228 -2.873 -4.042 3.348  -0.447 -0.961 O3  HS7 1  
HS7 C7  C7  C 0 1 N N N -2.072 -2.971 -4.441 2.943  0.362  -0.160 C7  HS7 2  
HS7 N2  N2  N 0 1 N N N -1.625 -2.274 -5.477 3.767  1.322  0.305  N2  HS7 3  
HS7 O4  O4  O 0 1 N N N -2.516 -1.425 -6.122 4.921  1.373  -0.083 O4  HS7 4  
HS7 C8  C8  C 0 1 N N N -1.077 -3.884 -3.768 1.513  0.303  0.314  C8  HS7 5  
HS7 N1  N1  N 0 1 N N N -1.560 -5.249 -3.780 0.829  -0.816 -0.338 N1  HS7 6  
HS7 S1  S1  S 0 1 N N N -1.369 -6.188 -5.064 -0.621 -1.357 0.252  S1  HS7 7  
HS7 O1  O1  O 0 1 N N N -0.167 -5.805 -5.760 -1.036 -2.411 -0.606 O1  HS7 8  
HS7 O2  O2  O 0 1 N N N -1.321 -7.546 -4.601 -0.449 -1.518 1.654  O2  HS7 9  
HS7 C3  C3  C 0 1 Y N N -2.615 -6.023 -6.066 -1.789 -0.055 0.041  C3  HS7 10 
HS7 C1  C1  C 0 1 Y N N -2.458 -5.410 -7.315 -2.528 0.029  -1.125 C1  HS7 11 
HS7 C6  C6  C 0 1 Y N N -3.877 -6.505 -5.708 -1.970 0.881  1.042  C6  HS7 12 
HS7 C5  C5  C 0 1 Y N N -4.965 -6.379 -6.577 -2.886 1.903  0.876  C5  HS7 13 
HS7 C4  C4  C 0 1 Y N N -4.791 -5.773 -7.821 -3.620 1.990  -0.292 C4  HS7 14 
HS7 C2  C2  C 0 1 Y N N -3.537 -5.287 -8.189 -3.444 1.051  -1.291 C2  HS7 15 
HS7 H8  H8  H 0 1 N N N -0.119 -3.835 -4.306 1.495  0.160  1.395  H8  HS7 16 
HS7 H8A H8A H 0 1 N N N -0.942 -3.561 -2.725 1.008  1.235  0.062  H8A HS7 17 
HS7 HN1 HN1 H 0 1 N N N -1.083 -5.712 -3.033 1.225  -1.241 -1.115 HN1 HS7 18 
HS7 H1  H1  H 0 1 N N N -1.490 -5.028 -7.605 -2.389 -0.704 -1.905 H1  HS7 19 
HS7 H6  H6  H 0 1 N N N -4.014 -6.981 -4.748 -1.396 0.813  1.955  H6  HS7 20 
HS7 H5  H5  H 0 1 N N N -5.937 -6.750 -6.286 -3.028 2.633  1.659  H5  HS7 21 
HS7 H4  H4  H 0 1 N N N -5.627 -5.680 -8.499 -4.336 2.788  -0.421 H4  HS7 22 
HS7 H2  H2  H 0 1 N N N -3.402 -4.815 -9.151 -4.021 1.116  -2.201 H2  HS7 23 
# 
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 
HS7 O3 C7  DOUB N N 1  
HS7 C7 N2  SING N N 2  
HS7 C7 C8  SING N N 3  
HS7 N2 O4  DOUB N N 4  
HS7 C8 N1  SING N N 5  
HS7 N1 S1  SING N N 6  
HS7 S1 O1  DOUB N N 7  
HS7 S1 O2  DOUB N N 8  
HS7 S1 C3  SING N N 9  
HS7 C3 C1  DOUB N N 10 
HS7 C3 C6  SING N N 11 
HS7 C1 C2  SING N N 12 
HS7 C6 C5  DOUB Y N 13 
HS7 C5 C4  SING Y N 14 
HS7 C4 C2  DOUB Y N 15 
HS7 C8 H8  SING N N 16 
HS7 C8 H8A SING Y N 17 
HS7 N1 HN1 SING N N 18 
HS7 C1 H1  SING Y N 19 
HS7 C6 H6  SING N N 20 
HS7 C5 H5  SING Y N 21 
HS7 C4 H4  SING N N 22 
HS7 C2 H2  SING N N 23 
# 
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 
HS7 SMILES           ACDLabs              10.04 O=S(=O)(NCC(=O)N=O)c1ccccc1                                          
HS7 InChI            InChI                1.02b InChI=1/C8H8N2O4S/c11-8(10-12)6-9-15(13,14)7-4-2-1-3-5-7/h1-5,9H,6H2 
HS7 InChIKey         InChI                1.02b LBEMJFIVKDOIBO-UHFFFAOYAE                                            
HS7 SMILES_CANONICAL CACTVS               3.341 O=NC(=O)CN[S](=O)(=O)c1ccccc1                                        
HS7 SMILES           CACTVS               3.341 O=NC(=O)CN[S](=O)(=O)c1ccccc1                                        
HS7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)S(=O)(=O)NCC(=O)N=O                                        
HS7 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)S(=O)(=O)NCC(=O)N=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 
HS7 "SYSTEMATIC NAME" ACDLabs              10.04 N-oxo-N~2~-(phenylsulfonyl)glycinamide  
HS7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-oxo-2-(phenylsulfonylamino)ethanamide 
# 
