data_THZ
# 
_chem_comp.id                                    THZ 
_chem_comp.name                                  BENZOTHIAZOLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 N S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                         BOT 
_chem_comp.formula_weight                        135.186 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     THZ 
_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        1B5G 
_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 
THZ C1 C1 C 0 1 Y N N 15.614 -11.240 17.272 -0.777 -0.000 -2.219 C1 THZ 1  
THZ N1 N1 N 0 1 Y N N 16.808 -10.924 17.106 -1.426 0.000  -1.089 N1 THZ 2  
THZ C2 C2 C 0 1 Y N N 17.422 -11.619 16.075 -0.800 0.000  0.105  C2 THZ 3  
THZ C3 C3 C 0 1 Y N N 18.758 -11.479 15.634 -1.358 0.000  1.402  C3 THZ 4  
THZ C4 C4 C 0 1 Y N N 19.214 -12.240 14.530 -0.558 -0.000 2.503  C4 THZ 5  
THZ C5 C5 C 0 1 Y N N 18.348 -13.138 13.887 0.825  -0.000 2.397  C5 THZ 6  
THZ C6 C6 C 0 1 Y N N 17.005 -13.258 14.322 1.410  0.000  1.145  C6 THZ 7  
THZ C7 C7 C 0 1 Y N N 16.598 -12.480 15.412 0.611  0.000  0.028  C7 THZ 8  
THZ S1 S1 S 0 1 Y N N 15.032 -12.458 16.084 0.887  -0.000 -1.725 S1 THZ 9  
THZ H1 H1 H 0 1 N N N 15.225 -10.667 18.131 -1.177 -0.000 -3.222 H1 THZ 10 
THZ H3 H3 H 0 1 N N N 19.440 -10.780 16.147 -2.431 0.000  1.522  H3 THZ 11 
THZ H4 H4 H 0 1 N N N 20.250 -12.132 14.168 -1.011 -0.000 3.484  H4 THZ 12 
THZ H5 H5 H 0 1 N N N 18.720 -13.745 13.045 1.439  0.000  3.285  H5 THZ 13 
THZ H6 H6 H 0 1 N N N 16.294 -13.939 13.824 2.486  0.000  1.045  H6 THZ 14 
# 
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 
THZ C1 N1 DOUB Y N 1  
THZ C1 S1 SING Y N 2  
THZ C1 H1 SING N N 3  
THZ N1 C2 SING Y N 4  
THZ C2 C3 DOUB Y N 5  
THZ C2 C7 SING Y N 6  
THZ C3 C4 SING Y N 7  
THZ C3 H3 SING N N 8  
THZ C4 C5 DOUB Y N 9  
THZ C4 H4 SING N N 10 
THZ C5 C6 SING Y N 11 
THZ C5 H5 SING N N 12 
THZ C6 C7 DOUB Y N 13 
THZ C6 H6 SING N N 14 
THZ C7 S1 SING Y N 15 
# 
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 
THZ SMILES           ACDLabs              10.04 n1c2ccccc2sc1                               
THZ InChI            InChI                1.02b InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H 
THZ InChIKey         InChI                1.02b IOJUPLGTWVMSFF-UHFFFAOYAC                   
THZ SMILES_CANONICAL CACTVS               3.341 s1cnc2ccccc12                               
THZ SMILES           CACTVS               3.341 s1cnc2ccccc12                               
THZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)ncs2                             
THZ SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)ncs2                             
# 
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 
THZ "SYSTEMATIC NAME" ACDLabs              10.04 1,3-benzothiazole 
THZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1,3-benzothiazole 
# 
