data_SG1
# 
_chem_comp.id                                    SG1 
_chem_comp.name                                  3-NITRO-4-(2-OXO-PYRROLIDIN-1-YL)-BENZENESULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H11 N3 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-02-21 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        285.276 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SG1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1KWQ 
_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 
SG1 S1   S1   S 0  1 N N N -6.050 0.985  16.786 -3.606 0.219  0.091  S1   SG1 1  
SG1 C2   C2   C 0  1 Y N N -5.292 2.257  15.785 -1.848 0.319  0.126  C2   SG1 2  
SG1 C3   C3   C 0  1 Y N N -4.092 2.047  15.114 -1.228 1.554  0.200  C3   SG1 3  
SG1 C4   C4   C 0  1 Y N N -3.513 3.103  14.401 0.150  1.636  0.228  C4   SG1 4  
SG1 C5   C5   C 0  1 Y N N -4.128 4.352  14.319 0.914  0.477  0.182  C5   SG1 5  
SG1 N6   N6   N 0  1 N N N -3.576 5.335  13.446 2.311  0.557  0.210  N6   SG1 6  
SG1 C7   C7   C 0  1 N N N -3.739 5.340  12.120 3.088  0.651  -0.883 C7   SG1 7  
SG1 O8   O8   O 0  1 N N N -4.362 4.514  11.439 2.680  0.676  -2.025 O8   SG1 8  
SG1 C9   C9   C 0  1 N N N -3.016 6.516  11.513 4.544  0.731  -0.481 C9   SG1 9  
SG1 C10  C10  C 0  1 N N N -2.366 7.229  12.713 4.505  1.080  1.025  C10  SG1 10 
SG1 C11  C11  C 0  1 N N N -2.832 6.474  13.968 3.116  0.541  1.437  C11  SG1 11 
SG1 C12  C12  C 0  1 Y N N -5.259 4.601  15.119 0.289  -0.761 0.107  C12  SG1 12 
SG1 N13  N13  N 1  1 N N N -5.767 5.848  15.328 1.100  -1.998 0.058  N13  SG1 13 
SG1 O14  O14  O -1 1 N N N -5.348 6.469  16.287 0.551  -3.084 -0.007 O14  SG1 14 
SG1 O15  O15  O 0  1 N N N -6.612 6.264  14.556 2.316  -1.931 0.082  O15  SG1 15 
SG1 C16  C16  C 0  1 Y N N -5.881 3.528  15.750 -1.090 -0.836 0.085  C16  SG1 16 
SG1 N17  N17  N 0  1 N N N -5.540 -0.380 16.066 -4.074 0.272  -1.497 N17  SG1 17 
SG1 O18  O18  O 0  1 N N N -7.487 1.109  16.630 -4.074 1.428  0.672  O18  SG1 18 
SG1 O19  O19  O 0  1 N N N -5.484 1.010  18.103 -3.928 -1.089 0.544  O19  SG1 19 
SG1 H31  1H3  H 0  1 N N N -3.606 1.057  15.147 -1.823 2.454  0.237  H31  SG1 20 
SG1 H41  1H4  H 0  1 N N N -2.548 2.947  13.891 0.633  2.600  0.286  H41  SG1 21 
SG1 H91  1H9  H 0  1 N N N -3.663 7.175  10.888 5.054  1.515  -1.040 H91  SG1 22 
SG1 H92  2H9  H 0  1 N N N -2.300 6.242  10.704 5.032  -0.230 -0.637 H92  SG1 23 
SG1 H101 1H10 H 0  0 N N N -2.582 8.322  12.748 4.566  2.157  1.178  H101 SG1 24 
SG1 H102 2H10 H 0  0 N N N -1.257 7.311  12.632 5.299  0.565  1.566  H102 SG1 25 
SG1 H111 1H11 H 0  0 N N N -2.009 6.200  14.668 2.669  1.189  2.190  H111 SG1 26 
SG1 H112 2H11 H 0  0 N N N -3.404 7.100  14.692 3.204  -0.476 1.818  H112 SG1 27 
SG1 H161 1H16 H 0  0 N N N -6.860 3.688  16.232 -1.576 -1.799 0.027  H161 SG1 28 
SG1 H171 1H17 H 0  0 N N N -4.528 -0.459 15.966 -3.406 0.347  -2.197 H171 SG1 29 
SG1 H172 2H17 H 0  0 N N N -5.973 -1.106 16.637 -5.015 0.225  -1.728 H172 SG1 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 
SG1 S1  C2   SING N N 1  
SG1 S1  N17  SING N N 2  
SG1 S1  O18  DOUB N N 3  
SG1 S1  O19  DOUB N N 4  
SG1 C2  C3   DOUB Y N 5  
SG1 C2  C16  SING Y N 6  
SG1 C3  C4   SING Y N 7  
SG1 C3  H31  SING N N 8  
SG1 C4  C5   DOUB Y N 9  
SG1 C4  H41  SING N N 10 
SG1 C5  N6   SING N N 11 
SG1 C5  C12  SING Y N 12 
SG1 N6  C7   SING N N 13 
SG1 N6  C11  SING N N 14 
SG1 C7  O8   DOUB N N 15 
SG1 C7  C9   SING N N 16 
SG1 C9  C10  SING N N 17 
SG1 C9  H91  SING N N 18 
SG1 C9  H92  SING N N 19 
SG1 C10 C11  SING N N 20 
SG1 C10 H101 SING N N 21 
SG1 C10 H102 SING N N 22 
SG1 C11 H111 SING N N 23 
SG1 C11 H112 SING N N 24 
SG1 C12 N13  SING N N 25 
SG1 C12 C16  DOUB Y N 26 
SG1 N13 O14  SING N N 27 
SG1 N13 O15  DOUB N N 28 
SG1 C16 H161 SING N N 29 
SG1 N17 H171 SING N N 30 
SG1 N17 H172 SING N N 31 
# 
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 
SG1 SMILES           ACDLabs              10.04 O=S(=O)(c1cc(c(cc1)N2C(=O)CCC2)[N+]([O-])=O)N                                                                   
SG1 InChI            InChI                1.02b InChI=1/C10H11N3O5S/c11-19(17,18)7-3-4-8(9(6-7)13(15)16)12-5-1-2-10(12)14/h3-4,6H,1-2,5H2,(H2,11,17,18)/f/h11H2 
SG1 InChIKey         InChI                1.02b FPCPYSKJIRSWIG-QMLCPYSLCF                                                                                       
SG1 SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)c1ccc(N2CCCC2=O)c(c1)[N+]([O-])=O                                                                   
SG1 SMILES           CACTVS               3.341 N[S](=O)(=O)c1ccc(N2CCCC2=O)c(c1)[N+]([O-])=O                                                                   
SG1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1S(=O)(=O)N)[N+](=O)[O-])N2CCCC2=O                                                                     
SG1 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1S(=O)(=O)N)[N+](=O)[O-])N2CCCC2=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 
SG1 "SYSTEMATIC NAME" ACDLabs              10.04 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide 
SG1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide 
# 
