data_SG2
# 
_chem_comp.id                                    SG2 
_chem_comp.name                                  "1-METHYL-3-OXO-1,3-DIHYDRO-BENZO[C]ISOTHIAZOLE-5-SULFONIC ACID AMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 N2 O3 S2" 
_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                        244.291 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SG2 
_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        1KWR 
_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 
SG2 S1   S1   S 0 1 N N N -5.702 1.007  16.681 -0.071 -0.102 -3.033 S1   SG2 1  
SG2 C2   C2   C 0 1 Y N N -5.063 2.306  15.679 0.263  -0.064 -1.303 C2   SG2 2  
SG2 C3   C3   C 0 1 Y N N -3.707 2.260  15.412 1.576  -0.047 -0.852 C3   SG2 3  
SG2 C4   C4   C 0 1 Y N N -3.166 3.251  14.630 1.845  -0.018 0.491  C4   SG2 4  
SG2 C5   C5   C 0 1 Y N N -3.979 4.269  14.082 0.800  0.000  1.438  C5   SG2 5  
SG2 N    N    N 0 1 Y N N -3.494 5.313  13.251 0.981  0.024  2.812  N    SG2 6  
SG2 C6   C6   C 0 1 N N N -2.094 5.440  12.850 2.256  0.046  3.533  C6   SG2 7  
SG2 S7   S7   S 0 1 Y N N -4.810 6.284  12.842 -0.578 0.029  3.490  S7   SG2 8  
SG2 C8   C8   C 0 1 Y N N -6.065 5.437  13.700 -1.534 -0.004 2.052  C8   SG2 9  
SG2 O9   O9   O 0 1 N N N -7.238 5.759  13.735 -2.749 -0.012 1.947  O9   SG2 10 
SG2 C10  C10  C 0 1 Y N N -5.353 4.305  14.355 -0.514 -0.021 0.976  C10  SG2 11 
SG2 C11  C11  C 0 1 Y N N -5.908 3.308  15.156 -0.764 -0.050 -0.412 C11  SG2 12 
SG2 N12  N12  N 0 1 N N N -5.296 -0.504 15.924 -0.174 1.467  -3.552 N12  SG2 13 
SG2 O13  O13  O 0 1 N N N -7.141 1.164  16.717 1.097  -0.634 -3.641 O13  SG2 14 
SG2 O14  O14  O 0 1 N N N -5.148 1.064  18.013 -1.381 -0.637 -3.160 O14  SG2 15 
SG2 H31  1H3  H 0 1 N N N -3.072 1.452  15.813 2.389  -0.058 -1.562 H31  SG2 16 
SG2 H41  1H4  H 0 1 N N N -2.079 3.229  14.442 2.871  -0.006 0.828  H41  SG2 17 
SG2 H61  1H6  H 0 1 N N N -1.797 4.475  12.376 2.066  0.066  4.607  H61  SG2 18 
SG2 H62  2H6  H 0 1 N N N -1.713 6.260  12.197 2.830  -0.845 3.283  H62  SG2 19 
SG2 H63  3H6  H 0 1 N N N -1.483 5.449  13.782 2.820  0.933  3.247  H63  SG2 20 
SG2 H111 1H11 H 0 0 N N N -6.990 3.312  15.371 -1.782 -0.063 -0.771 H111 SG2 21 
SG2 H121 1H12 H 0 0 N N N -4.296 -0.599 15.744 -0.355 1.658  -4.486 H121 SG2 22 
SG2 H122 2H12 H 0 0 N N N -5.666 -1.257 16.505 -0.053 2.195  -2.922 H122 SG2 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 
SG2 S1  C2   SING N N 1  
SG2 S1  N12  SING N N 2  
SG2 S1  O13  DOUB N N 3  
SG2 S1  O14  DOUB N N 4  
SG2 C2  C3   DOUB Y N 5  
SG2 C2  C11  SING Y N 6  
SG2 C3  C4   SING Y N 7  
SG2 C3  H31  SING N N 8  
SG2 C4  C5   DOUB Y N 9  
SG2 C4  H41  SING N N 10 
SG2 C5  N    SING Y N 11 
SG2 C5  C10  SING Y N 12 
SG2 N   C6   SING N N 13 
SG2 N   S7   SING Y N 14 
SG2 C6  H61  SING N N 15 
SG2 C6  H62  SING N N 16 
SG2 C6  H63  SING N N 17 
SG2 S7  C8   SING Y N 18 
SG2 C8  O9   DOUB N N 19 
SG2 C8  C10  SING Y N 20 
SG2 C10 C11  DOUB Y N 21 
SG2 C11 H111 SING N N 22 
SG2 N12 H121 SING N N 23 
SG2 N12 H122 SING N N 24 
# 
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 
SG2 SMILES           ACDLabs              10.04 O=S(=O)(c1cc2C(=O)SN(c2cc1)C)N                                                             
SG2 InChI            InChI                1.02b InChI=1/C8H8N2O3S2/c1-10-7-3-2-5(15(9,12)13)4-6(7)8(11)14-10/h2-4H,1H3,(H2,9,12,13)/f/h9H2 
SG2 InChIKey         InChI                1.02b DFPYCCVFXMWMJM-JSGPKCTECR                                                                  
SG2 SMILES_CANONICAL CACTVS               3.341 CN1SC(=O)c2cc(ccc12)[S](N)(=O)=O                                                           
SG2 SMILES           CACTVS               3.341 CN1SC(=O)c2cc(ccc12)[S](N)(=O)=O                                                           
SG2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1c2ccc(cc2C(=O)S1)S(=O)(=O)N                                                             
SG2 SMILES           "OpenEye OEToolkits" 1.5.0 CN1c2ccc(cc2C(=O)S1)S(=O)(=O)N                                                             
# 
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 
SG2 "SYSTEMATIC NAME" ACDLabs              10.04 1-methyl-3-oxo-1,3-dihydro-2,1-benzisothiazole-5-sulfonamide 
SG2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide               
# 
