data_HS4
# 
_chem_comp.id                                    HS4 
_chem_comp.name                                  N-oxo-2-[(4-phenylphenyl)sulfonylamino]ethanamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H12 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         N-(2-nitroso-2-oxoethyl)biphenyl-4-sulfonamide 
_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                        304.321 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HS4 
_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        3F17 
_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 
HS4 O4   O4   O 0 1 N N N -0.293 -5.368 5.173  -1.859 -2.891 0.638  O4   HS4 1  
HS4 S1   S1   S 0 1 N N N 0.707  -5.911 4.281  -1.805 -1.784 -0.250 S1   HS4 2  
HS4 O3   O3   O 0 1 N N N 0.419  -7.099 3.607  -2.127 -1.878 -1.631 O3   HS4 3  
HS4 N1   N1   N 0 1 N N N 0.760  -4.721 3.214  -2.803 -0.626 0.385  N1   HS4 4  
HS4 C12  C12  C 0 1 N N N 0.510  -3.329 3.463  -2.945 0.669  -0.287 C12  HS4 5  
HS4 C14  C14  C 0 1 N N N 1.664  -2.694 4.189  -4.152 1.388  0.257  C14  HS4 6  
HS4 O1   O1   O 0 1 N N N 2.814  -2.685 3.756  -4.826 0.872  1.117  O1   HS4 7  
HS4 N2   N2   N 0 1 N N N 1.341  -2.124 5.327  -4.481 2.606  -0.217 N2   HS4 8  
HS4 O2   O2   O 0 1 N N N 2.326  -1.482 6.038  -5.457 3.187  0.222  O2   HS4 9  
HS4 C13  C13  C 0 1 Y N N 1.864  -6.031 5.380  -0.160 -1.158 -0.165 C13  HS4 10 
HS4 C10  C10  C 0 1 Y N N 2.956  -6.810 4.984  0.612  -1.399 0.957  C10  HS4 11 
HS4 C5   C5   C 0 1 Y N N 4.038  -7.028 5.832  1.901  -0.912 1.028  C5   HS4 12 
HS4 C11  C11  C 0 1 Y N N 1.887  -5.446 6.650  0.357  -0.431 -1.223 C11  HS4 13 
HS4 C8   C8   C 0 1 Y N N 2.974  -5.663 7.501  1.645  0.061  -1.162 C8   HS4 14 
HS4 C2   C2   C 0 1 Y N N 4.066  -6.436 7.093  2.425  -0.175 -0.032 C2   HS4 15 
HS4 C1   C1   C 0 1 Y N N 5.204  -6.724 8.010  3.810  0.352  0.039  C1   HS4 16 
HS4 C4   C4   C 0 1 Y N N 6.532  -6.775 7.600  4.334  1.088  -1.021 C4   HS4 17 
HS4 C7   C7   C 0 1 Y N N 7.539  -7.095 8.513  5.623  1.576  -0.949 C7   HS4 18 
HS4 C9   C9   C 0 1 Y N N 7.222  -7.396 9.831  6.395  1.335  0.173  C9   HS4 19 
HS4 C6   C6   C 0 1 Y N N 5.894  -7.377 10.238 5.880  0.604  1.229  C6   HS4 20 
HS4 C3   C3   C 0 1 Y N N 4.894  -7.058 9.331  4.591  0.116  1.170  C3   HS4 21 
HS4 HN1  HN1  H 0 1 N N N 1.700  -4.742 2.874  -3.295 -0.804 1.202  HN1  HS4 22 
HS4 H12  H12  H 0 1 N N N 0.366  -2.814 2.501  -2.053 1.270  -0.108 H12  HS4 23 
HS4 H12A H12A H 0 0 N N N -0.390 -3.241 4.090  -3.068 0.510  -1.358 H12A HS4 24 
HS4 H10  H10  H 0 1 N N N 2.960  -7.252 3.999  0.205  -1.970 1.778  H10  HS4 25 
HS4 H5   H5   H 0 1 N N N 4.856  -7.656 5.512  2.503  -1.101 1.905  H5   HS4 26 
HS4 H11  H11  H 0 1 N N N 1.064  -4.826 6.973  -0.249 -0.250 -2.099 H11  HS4 27 
HS4 H8   H8   H 0 1 N N N 2.971  -5.227 8.489  2.047  0.628  -1.989 H8   HS4 28 
HS4 H4   H4   H 0 1 N N N 6.786  -6.566 6.571  3.732  1.277  -1.898 H4   HS4 29 
HS4 H7   H7   H 0 1 N N N 8.570  -7.108 8.192  6.030  2.147  -1.771 H7   HS4 30 
HS4 H9   H9   H 0 1 N N N 8.003  -7.643 10.535 7.403  1.719  0.225  H9   HS4 31 
HS4 H6   H6   H 0 1 N N N 5.640  -7.611 11.261 6.487  0.419  2.102  H6   HS4 32 
HS4 H3   H3   H 0 1 N N N 3.862  -7.068 9.650  4.188  -0.450 1.996  H3   HS4 33 
# 
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 
HS4 O4  S1   DOUB N N 1  
HS4 S1  O3   DOUB N N 2  
HS4 S1  N1   SING N N 3  
HS4 S1  C13  SING N N 4  
HS4 N1  C12  SING N N 5  
HS4 C12 C14  SING N N 6  
HS4 C14 O1   DOUB N N 7  
HS4 C14 N2   SING N N 8  
HS4 N2  O2   DOUB N N 9  
HS4 C13 C10  DOUB N N 10 
HS4 C13 C11  SING N N 11 
HS4 C10 C5   SING N N 12 
HS4 C5  C2   DOUB Y N 13 
HS4 C11 C8   DOUB Y N 14 
HS4 C8  C2   SING Y N 15 
HS4 C2  C1   SING N N 16 
HS4 C1  C4   DOUB Y N 17 
HS4 C1  C3   SING N N 18 
HS4 C4  C7   SING Y N 19 
HS4 C7  C9   DOUB N N 20 
HS4 C9  C6   SING Y N 21 
HS4 C6  C3   DOUB N N 22 
HS4 N1  HN1  SING N N 23 
HS4 C12 H12  SING Y N 24 
HS4 C12 H12A SING Y N 25 
HS4 C10 H10  SING Y N 26 
HS4 C5  H5   SING N N 27 
HS4 C11 H11  SING Y N 28 
HS4 C8  H8   SING N N 29 
HS4 C4  H4   SING Y N 30 
HS4 C7  H7   SING N N 31 
HS4 C9  H9   SING Y N 32 
HS4 C6  H6   SING N N 33 
HS4 C3  H3   SING N N 34 
# 
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 
HS4 SMILES           ACDLabs              10.04 O=NC(=O)CNS(=O)(=O)c2ccc(c1ccccc1)cc2                                                          
HS4 InChI            InChI                1.02b InChI=1/C14H12N2O4S/c17-14(16-18)10-15-21(19,20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,15H,10H2 
HS4 InChIKey         InChI                1.02b OGRPZMQLAVBWPV-UHFFFAOYAH                                                                      
HS4 SMILES_CANONICAL CACTVS               3.341 O=NC(=O)CN[S](=O)(=O)c1ccc(cc1)c2ccccc2                                                        
HS4 SMILES           CACTVS               3.341 O=NC(=O)CN[S](=O)(=O)c1ccc(cc1)c2ccccc2                                                        
HS4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2ccc(cc2)S(=O)(=O)NCC(=O)N=O                                                        
HS4 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2ccc(cc2)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 
HS4 "SYSTEMATIC NAME" ACDLabs              10.04 N~2~-(biphenyl-4-ylsulfonyl)-N-oxoglycinamide     
HS4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-oxo-2-[(4-phenylphenyl)sulfonylamino]ethanamide 
# 
