data_HS5
# 
_chem_comp.id                                    HS5 
_chem_comp.name                                  2-[(4-fluorophenyl)sulfonyl-(2-hydroxyethyl)amino]-N-oxo-ethanamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H11 F N2 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         4-fluoro-N-(2-hydroxyethyl)-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                        290.268 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HS5 
_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        3F18 
_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 
HS5 O5   O5   O 0 1 N N N -12.889 -7.362 -20.295 0.016  0.217  -2.441 O5   HS5 1  
HS5 S1   S1   S 0 1 N N N -13.152 -6.148 -19.566 -0.100 0.636  -1.089 S1   HS5 2  
HS5 O4   O4   O 0 1 N N N -14.413 -5.765 -18.946 -0.610 1.907  -0.710 O4   HS5 3  
HS5 N2   N2   N 0 1 N N N -13.128 -5.307 -20.862 -1.046 -0.492 -0.329 N2   HS5 4  
HS5 C10  C10  C 0 1 N N N -13.454 -3.877 -20.832 -1.781 -0.132 0.886  C10  HS5 5  
HS5 C9   C9   C 0 1 N N N -12.437 -2.986 -20.152 -3.186 0.273  0.520  C9   HS5 6  
HS5 O3   O3   O 0 1 N N N -11.285 -2.867 -20.555 -3.537 0.263  -0.636 O3   HS5 7  
HS5 N1   N1   N 0 1 N N N -12.867 -2.308 -19.094 -4.052 0.647  1.484  N1   HS5 8  
HS5 O2   O2   O 0 1 N N N -11.935 -1.551 -18.403 -5.187 0.975  1.189  O2   HS5 9  
HS5 C8   C8   C 0 1 N N N -12.911 -5.941 -22.161 -1.146 -1.849 -0.872 C8   HS5 10 
HS5 C6   C6   C 0 1 N N N -11.687 -6.299 -22.995 -0.135 -2.756 -0.168 C6   HS5 11 
HS5 O1   O1   O 0 1 N N N -11.707 -7.723 -23.160 -0.483 -2.875 1.213  O1   HS5 12 
HS5 C3   C3   C 0 1 Y N N -11.946 -6.097 -18.482 1.513  0.519  -0.391 C3   HS5 13 
HS5 C5   C5   C 0 1 Y N N -12.122 -5.369 -17.296 2.446  -0.337 -0.947 C5   HS5 14 
HS5 C7   C7   C 0 1 Y N N -11.112 -5.324 -16.332 3.712  -0.430 -0.400 C7   HS5 15 
HS5 C4   C4   C 0 1 Y N N -9.913  -6.009 -16.530 4.046  0.335  0.704  C4   HS5 16 
HS5 F1   F1   F 0 1 N N N -8.937  -5.970 -15.600 5.284  0.245  1.239  F1   HS5 17 
HS5 C2   C2   C 0 1 Y N N -9.728  -6.741 -17.703 3.112  1.192  1.260  C2   HS5 18 
HS5 C1   C1   C 0 1 Y N N -10.741 -6.786 -18.665 1.848  1.287  0.708  C1   HS5 19 
HS5 H10  H10  H 0 1 N N N -13.545 -3.538 -21.874 -1.814 -0.990 1.558  H10  HS5 20 
HS5 H10A H10A H 0 0 N N N -14.378 -3.789 -20.241 -1.281 0.699  1.381  H10A HS5 21 
HS5 H8   H8   H 0 1 N N N -13.372 -6.928 -22.007 -2.153 -2.232 -0.709 H8   HS5 22 
HS5 H8A  H8A  H 0 1 N N N -13.205 -5.068 -22.762 -0.933 -1.829 -1.941 H8A  HS5 23 
HS5 H6   H6   H 0 1 N N N -11.729 -5.798 -23.973 -0.147 -3.742 -0.631 H6   HS5 24 
HS5 H6A  H6A  H 0 1 N N N -10.761 -5.971 -22.500 0.862  -2.325 -0.255 H6A  HS5 25 
HS5 HO1  HO1  H 0 1 N N N -11.711 -7.935 -24.086 0.116  -3.437 1.723  HO1  HS5 26 
HS5 H5   H5   H 0 1 N N N -13.047 -4.838 -17.127 2.185  -0.933 -1.809 H5   HS5 27 
HS5 H7   H7   H 0 1 N N N -11.261 -4.755 -15.426 4.440  -1.099 -0.835 H7   HS5 28 
HS5 H2   H2   H 0 1 N N N -8.802  -7.273 -17.868 3.371  1.789  2.122  H2   HS5 29 
HS5 H1   H1   H 0 1 N N N -10.592 -7.363 -19.566 1.120  1.959  1.139  H1   HS5 30 
# 
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 
HS5 O5  S1   DOUB N N 1  
HS5 S1  O4   DOUB N N 2  
HS5 S1  N2   SING N N 3  
HS5 S1  C3   SING N N 4  
HS5 N2  C10  SING N N 5  
HS5 N2  C8   SING N N 6  
HS5 C10 C9   SING N N 7  
HS5 C9  O3   DOUB N N 8  
HS5 C9  N1   SING N N 9  
HS5 N1  O2   DOUB N N 10 
HS5 C8  C6   SING N N 11 
HS5 C6  O1   SING N N 12 
HS5 C3  C5   DOUB N N 13 
HS5 C3  C1   SING N N 14 
HS5 C5  C7   SING N N 15 
HS5 C7  C4   DOUB N N 16 
HS5 C4  F1   SING N N 17 
HS5 C4  C2   SING N N 18 
HS5 C2  C1   DOUB N N 19 
HS5 C10 H10  SING Y N 20 
HS5 C10 H10A SING Y N 21 
HS5 C8  H8   SING Y N 22 
HS5 C8  H8A  SING N N 23 
HS5 C6  H6   SING Y N 24 
HS5 C6  H6A  SING N N 25 
HS5 O1  HO1  SING N N 26 
HS5 C5  H5   SING Y N 27 
HS5 C7  H7   SING Y N 28 
HS5 C2  H2   SING N N 29 
HS5 C1  H1   SING N N 30 
# 
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 
HS5 SMILES           ACDLabs              10.04 O=S(=O)(c1ccc(F)cc1)N(CC(=O)N=O)CCO                                                    
HS5 InChI            InChI                1.02b InChI=1/C10H11FN2O5S/c11-8-1-3-9(4-2-8)19(17,18)13(5-6-14)7-10(15)12-16/h1-4,14H,5-7H2 
HS5 InChIKey         InChI                1.02b XNNFYDODDRKLAF-UHFFFAOYAJ                                                              
HS5 SMILES_CANONICAL CACTVS               3.341 OCCN(CC(=O)N=O)[S](=O)(=O)c1ccc(F)cc1                                                  
HS5 SMILES           CACTVS               3.341 OCCN(CC(=O)N=O)[S](=O)(=O)c1ccc(F)cc1                                                  
HS5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1F)S(=O)(=O)N(CCO)CC(=O)N=O                                                    
HS5 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1F)S(=O)(=O)N(CCO)CC(=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 
HS5 "SYSTEMATIC NAME" ACDLabs              10.04 N~2~-[(4-fluorophenyl)sulfonyl]-N~2~-(2-hydroxyethyl)-N-oxoglycinamide 
HS5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[(4-fluorophenyl)sulfonyl-(2-hydroxyethyl)amino]-N-oxo-ethanamide    
# 
