data_TRU
# 
_chem_comp.id                                    TRU 
_chem_comp.name                                  "6-CHLORO-3-(DICHLOROMETHYL)-3,4-DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 Cl3 N3 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-09-13 
_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                        380.656 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TRU 
_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        1ZGF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
TRU S1   S1   S  0 1 N N N 16.985 4.372 12.318 -1.426 1.808  -0.397 S1   TRU 1  
TRU O17  O17  O  0 1 N N N 15.852 4.047 11.466 -1.843 1.871  0.960  O17  TRU 2  
TRU O16  O16  O  0 1 N N N 18.106 3.478 12.490 -1.034 2.916  -1.197 O16  TRU 3  
TRU N10  N10  N  0 1 N N N 17.524 5.729 11.944 -2.659 1.050  -1.227 N10  TRU 4  
TRU C9   C9   C  0 1 N N R 16.679 6.884 12.055 -2.795 -0.402 -0.991 C9   TRU 5  
TRU C18  C18  C  0 1 N N N 17.135 8.081 11.208 -3.103 -0.658 0.486  C18  TRU 6  
TRU CL20 CL20 CL 0 0 N N N 17.470 7.515 9.558  -4.576 0.266  0.962  CL20 TRU 7  
TRU CL19 CL19 CL 0 0 N N N 15.802 9.257 11.122 -3.390 -2.420 0.743  CL19 TRU 8  
TRU N8   N8   N  0 1 N N N 16.300 7.188 13.433 -1.540 -1.056 -1.350 N8   TRU 9  
TRU C3   C3   C  0 1 Y N N 15.997 6.091 14.265 -0.296 -0.630 -0.892 C3   TRU 10 
TRU C4   C4   C  0 1 Y N N 15.426 6.357 15.494 0.766  -1.533 -0.893 C4   TRU 11 
TRU C5   C5   C  0 1 Y N N 15.128 5.267 16.314 2.018  -1.132 -0.472 C5   TRU 12 
TRU CL11 CL11 CL 0 0 N N N 14.414 5.657 17.844 3.335  -2.264 -0.477 CL11 TRU 13 
TRU C6   C6   C  0 1 Y N N 15.381 3.952 15.942 2.226  0.164  -0.035 C6   TRU 14 
TRU S12  S12  S  0 1 N N N 14.973 2.627 17.040 3.826  0.670  0.500  S12  TRU 15 
TRU N15  N15  N  0 1 N N N 15.545 1.391 16.450 4.188  -0.193 1.866  N15  TRU 16 
TRU O14  O14  O  0 1 N N N 15.686 2.855 18.294 3.683  2.019  0.923  O14  TRU 17 
TRU O13  O13  O  0 1 N N N 13.536 2.581 17.012 4.730  0.212  -0.496 O13  TRU 18 
TRU C7   C7   C  0 1 Y N N 15.955 3.691 14.706 1.175  1.064  -0.025 C7   TRU 19 
TRU C2   C2   C  0 1 Y N N 16.256 4.769 13.881 -0.077 0.666  -0.445 C2   TRU 20 
TRU H10  H10  H  0 1 N N N 18.304 5.895 12.547 -3.249 1.532  -1.827 H10  TRU 21 
TRU H9   H9   H  0 1 N N N 15.728 6.606 11.578 -3.603 -0.798 -1.607 H9   TRU 22 
TRU H18  H18  H  0 1 N N N 18.031 8.538 11.653 -2.259 -0.335 1.094  H18  TRU 23 
TRU HN8  HN8  H  0 1 N N N 17.070 7.670 13.850 -1.574 -1.826 -1.939 HN8  TRU 24 
TRU H4   H4   H  0 1 N N N 15.218 7.369 15.809 0.610  -2.547 -1.229 H4   TRU 25 
TRU H151 1H15 H  0 0 N N N 16.427 1.194 16.879 4.363  0.269  2.700  H151 TRU 26 
TRU H152 2H15 H  0 0 N N N 15.674 1.519 15.467 4.220  -1.162 1.833  H152 TRU 27 
TRU H7   H7   H  0 1 N N N 16.162 2.678 14.393 1.335  2.077  0.312  H7   TRU 28 
# 
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 
TRU S1  O17  DOUB N N 1  
TRU S1  O16  DOUB N N 2  
TRU S1  N10  SING N N 3  
TRU S1  C2   SING N N 4  
TRU N10 C9   SING N N 5  
TRU N10 H10  SING N N 6  
TRU C9  C18  SING N N 7  
TRU C9  N8   SING N N 8  
TRU C9  H9   SING N N 9  
TRU C18 CL20 SING N N 10 
TRU C18 CL19 SING N N 11 
TRU C18 H18  SING N N 12 
TRU N8  C3   SING N N 13 
TRU N8  HN8  SING N N 14 
TRU C3  C4   DOUB Y N 15 
TRU C3  C2   SING Y N 16 
TRU C4  C5   SING Y N 17 
TRU C4  H4   SING N N 18 
TRU C5  CL11 SING N N 19 
TRU C5  C6   DOUB Y N 20 
TRU C6  S12  SING N N 21 
TRU C6  C7   SING Y N 22 
TRU S12 N15  SING N N 23 
TRU S12 O14  DOUB N N 24 
TRU S12 O13  DOUB N N 25 
TRU N15 H151 SING N N 26 
TRU N15 H152 SING N N 27 
TRU C7  C2   DOUB Y N 28 
TRU C7  H7   SING N N 29 
# 
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 
TRU SMILES           ACDLabs              10.04 O=S(=O)(c1c(Cl)cc2c(c1)S(=O)(=O)NC(N2)C(Cl)Cl)N                                                                               
TRU InChI            InChI                1.02b InChI=1/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)/t8-/m1/s1/f/h12H2 
TRU InChIKey         InChI                1.02b LMJSLTNSBFUCMU-ICMNSZIJDK                                                                                                     
TRU SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)c1cc2c(N[C@H](N[S]2(=O)=O)C(Cl)Cl)cc1Cl                                                                           
TRU SMILES           CACTVS               3.341 N[S](=O)(=O)c1cc2c(N[CH](N[S]2(=O)=O)C(Cl)Cl)cc1Cl                                                                            
TRU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N[C@@H](N2)C(Cl)Cl                                                                          
TRU SMILES           "OpenEye OEToolkits" 1.5.0 c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)C(Cl)Cl                                                                               
# 
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 
TRU "SYSTEMATIC NAME" ACDLabs              10.04 "(3R)-6-chloro-3-(dichloromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" 
TRU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3R)-6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 
# 
