data_D9Z
# 
_chem_comp.id                                    D9Z 
_chem_comp.name                                  5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H6 Cl N3 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-06-03 
_chem_comp.pdbx_modified_date                    2009-02-27 
_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                        275.735 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     D9Z 
_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        3D9Z 
_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 
D9Z O2   O2   O  0 1 N N N -7.433 0.679  16.665 -3.675 0.747  -1.248 O2   D9Z 1  
D9Z S1   S1   S  0 1 N N N -6.040 0.434  16.896 -3.435 0.110  -0.000 S1   D9Z 2  
D9Z O1   O1   O  0 1 N N N -5.660 0.528  18.267 -3.677 0.737  1.252  O1   D9Z 3  
D9Z N3   N3   N  0 1 N N N -5.617 -0.984 16.324 -4.329 -1.284 -0.006 N3   D9Z 4  
D9Z C8   C8   C  0 1 Y N N -5.256 1.687  16.170 -1.737 -0.360 -0.001 C8   D9Z 5  
D9Z S2   S2   S  0 1 Y N N -5.845 2.955  15.177 -0.405 0.718  0.004  S2   D9Z 6  
D9Z N2   N2   N  0 1 Y N N -3.918 1.698  16.311 -1.293 -1.575 0.001  N2   D9Z 7  
D9Z N1   N1   N  0 1 Y N N -3.360 2.698  15.557 -0.042 -1.747 0.000  N1   D9Z 8  
D9Z C7   C7   C  0 1 Y N N -4.221 3.480  14.885 0.690  -0.665 -0.000 C7   D9Z 9  
D9Z C1   C1   C  0 1 Y N N -3.771 4.560  14.123 2.168  -0.609 0.001  C1   D9Z 10 
D9Z C6   C6   C  0 1 Y N N -2.418 4.846  14.019 2.913  -1.788 -0.003 C6   D9Z 11 
D9Z C2   C2   C  0 1 Y N N -4.680 5.352  13.486 2.823  0.624  0.000  C2   D9Z 12 
D9Z C3   C3   C  0 1 Y N N -4.339 6.423  12.690 4.203  0.668  0.001  C3   D9Z 13 
D9Z C4   C4   C  0 1 Y N N -2.974 6.710  12.572 4.936  -0.506 0.002  C4   D9Z 14 
D9Z C5   C5   C  0 1 Y N N -2.027 5.945  13.230 4.292  -1.730 -0.002 C5   D9Z 15 
D9Z CL1  CL1  CL 0 0 N N N -6.376 5.316  13.427 1.905  2.097  -0.002 CL1  D9Z 16 
D9Z HN3  HN3  H  0 1 N N N -5.528 -0.930 15.329 -3.884 -2.145 -0.009 HN3  D9Z 17 
D9Z HN3A HN3A H  0 0 N N N -4.741 -1.256 16.723 -5.298 -1.238 -0.006 HN3A D9Z 18 
D9Z H6   H6   H  0 1 N N N -1.683 4.242  14.530 2.412  -2.745 -0.006 H6   D9Z 19 
D9Z H3   H3   H  0 1 N N N -5.088 7.012  12.182 4.712  1.621  -0.000 H3   D9Z 20 
D9Z H4   H4   H  0 1 N N N -2.655 7.540  11.959 6.015  -0.466 0.003  H4   D9Z 21 
D9Z H5   H5   H  0 1 N N N -0.980 6.193  13.138 4.870  -2.642 -0.005 H5   D9Z 22 
# 
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 
D9Z O2 S1   DOUB N N 1  
D9Z S1 O1   DOUB N N 2  
D9Z S1 N3   SING N N 3  
D9Z S1 C8   SING N N 4  
D9Z C8 S2   SING N N 5  
D9Z C8 N2   DOUB N N 6  
D9Z S2 C7   SING Y N 7  
D9Z N2 N1   SING Y N 8  
D9Z N1 C7   DOUB Y N 9  
D9Z C7 C1   SING Y N 10 
D9Z C1 C6   DOUB Y N 11 
D9Z C1 C2   SING N N 12 
D9Z C6 C5   SING Y N 13 
D9Z C2 C3   DOUB Y N 14 
D9Z C2 CL1  SING Y N 15 
D9Z C3 C4   SING N N 16 
D9Z C4 C5   DOUB Y N 17 
D9Z N3 HN3  SING N N 18 
D9Z N3 HN3A SING Y N 19 
D9Z C6 H6   SING N N 20 
D9Z C3 H3   SING Y N 21 
D9Z C4 H4   SING N N 22 
D9Z C5 H5   SING N N 23 
# 
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 
D9Z SMILES           ACDLabs              10.04 O=S(=O)(c1nnc(s1)c2c(Cl)cccc2)N                                                              
D9Z InChI            InChI                1.02b InChI=1/C8H6ClN3O2S2/c9-6-4-2-1-3-5(6)7-11-12-8(15-7)16(10,13)14/h1-4H,(H2,10,13,14)/f/h10H2 
D9Z InChIKey         InChI                1.02b PZVGOWIIHCUHAO-GIMVELNWCH                                                                    
D9Z SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)c1sc(nn1)c2ccccc2Cl                                                              
D9Z SMILES           CACTVS               3.341 N[S](=O)(=O)c1sc(nn1)c2ccccc2Cl                                                              
D9Z SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)c2nnc(s2)S(=O)(=O)N)Cl                                                            
D9Z SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)c2nnc(s2)S(=O)(=O)N)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 
D9Z "SYSTEMATIC NAME" ACDLabs              10.04 5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide 
D9Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide 
# 
