data_HS6
# 
_chem_comp.id                                    HS6 
_chem_comp.name                                  2-[(4-fluorophenyl)sulfonylamino]-N-oxo-ethanamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H7 F N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         4-fluoro-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                        246.216 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HS6 
_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        3F19 
_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 
HS6 O4  O4  O 0 1 N N N -12.978 -7.596 -20.025 0.285  -2.679 0.693  O4  HS6 1  
HS6 S1  S1  S 0 1 N N N -12.923 -6.239 -19.544 0.027  -1.613 -0.211 S1  HS6 2  
HS6 O3  O3  O 0 1 N N N -14.124 -5.872 -18.849 -0.199 -1.809 -1.600 O3  HS6 3  
HS6 N1  N1  N 0 1 N N N -12.750 -5.267 -20.810 -1.304 -0.819 0.372  N1  HS6 4  
HS6 C6  C6  C 0 1 N N N -13.322 -3.934 -20.833 -1.813 0.365  -0.325 C6  HS6 5  
HS6 C8  C8  C 0 1 N N N -12.369 -2.956 -20.206 -3.204 0.677  0.165  C8  HS6 6  
HS6 O2  O2  O 0 1 N N N -11.223 -2.856 -20.618 -3.716 -0.018 1.010  O2  HS6 7  
HS6 N2  N2  N 0 1 N N N -12.830 -2.237 -19.190 -3.875 1.731  -0.339 N2  HS6 8  
HS6 O1  O1  O 0 1 N N N -11.955 -1.366 -18.554 -4.999 1.983  0.058  O1  HS6 9  
HS6 C3  C3  C 0 1 Y N N -11.701 -6.135 -18.493 1.393  -0.508 -0.080 C3  HS6 10 
HS6 C1  C1  C 0 1 Y N N -10.523 -6.862 -18.706 2.161  -0.492 1.070  C1  HS6 11 
HS6 C5  C5  C 0 1 Y N N -11.802 -5.349 -17.335 1.701  0.338  -1.129 C5  HS6 12 
HS6 C7  C7  C 0 1 Y N N -10.746 -5.285 -16.422 2.772  1.205  -1.028 C7  HS6 13 
HS6 C4  C4  C 0 1 Y N N -9.576  -6.013 -16.654 3.538  1.226  0.126  C4  HS6 14 
HS6 F1  F1  F 0 1 N N N -8.551  -5.965 -15.778 4.585  2.073  0.226  F1  HS6 15 
HS6 C2  C2  C 0 1 Y N N -9.464  -6.800 -17.797 3.233  0.374  1.174  C2  HS6 16 
HS6 HN1 HN1 H 0 1 N N N -11.764 -5.138 -20.916 -1.746 -1.137 1.174  HN1 HS6 17 
HS6 H6  H6  H 0 1 N N N -13.513 -3.638 -21.875 -1.159 1.214  -0.126 H6  HS6 18 
HS6 H6A H6A H 0 1 N N N -14.265 -3.935 -20.266 -1.841 0.171  -1.398 H6A HS6 19 
HS6 H1  H1  H 0 1 N N N -10.432 -7.480 -19.587 1.922  -1.156 1.888  H1  HS6 20 
HS6 H5  H5  H 0 1 N N N -12.705 -4.788 -17.147 1.103  0.320  -2.029 H5  HS6 21 
HS6 H7  H7  H 0 1 N N N -10.834 -4.673 -15.537 3.012  1.865  -1.848 H7  HS6 22 
HS6 H2  H2  H 0 1 N N N -8.560  -7.362 -17.981 3.832  0.387  2.072  H2  HS6 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 
HS6 O4 S1  DOUB N N 1  
HS6 S1 O3  DOUB N N 2  
HS6 S1 N1  SING N N 3  
HS6 S1 C3  SING N N 4  
HS6 N1 C6  SING N N 5  
HS6 C6 C8  SING N N 6  
HS6 C8 O2  DOUB N N 7  
HS6 C8 N2  SING N N 8  
HS6 N2 O1  DOUB N N 9  
HS6 C3 C1  DOUB N N 10 
HS6 C3 C5  SING N N 11 
HS6 C1 C2  SING N N 12 
HS6 C5 C7  DOUB Y N 13 
HS6 C7 C4  SING Y N 14 
HS6 C4 F1  SING Y N 15 
HS6 C4 C2  DOUB N N 16 
HS6 N1 HN1 SING Y N 17 
HS6 C6 H6  SING N N 18 
HS6 C6 H6A SING Y N 19 
HS6 C1 H1  SING N N 20 
HS6 C5 H5  SING N N 21 
HS6 C7 H7  SING Y N 22 
HS6 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 
HS6 SMILES           ACDLabs              10.04 O=S(=O)(c1ccc(F)cc1)NCC(=O)N=O                                            
HS6 InChI            InChI                1.02b InChI=1/C8H7FN2O4S/c9-6-1-3-7(4-2-6)16(14,15)10-5-8(12)11-13/h1-4,10H,5H2 
HS6 InChIKey         InChI                1.02b ATANXIMWDMRRIO-UHFFFAOYAD                                                 
HS6 SMILES_CANONICAL CACTVS               3.341 Fc1ccc(cc1)[S](=O)(=O)NCC(=O)N=O                                          
HS6 SMILES           CACTVS               3.341 Fc1ccc(cc1)[S](=O)(=O)NCC(=O)N=O                                          
HS6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1F)S(=O)(=O)NCC(=O)N=O                                            
HS6 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1F)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 
HS6 "SYSTEMATIC NAME" ACDLabs              10.04 N~2~-[(4-fluorophenyl)sulfonyl]-N-oxoglycinamide   
HS6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[(4-fluorophenyl)sulfonylamino]-N-oxo-ethanamide 
# 
