data_XO9
# 
_chem_comp.id                                    XO9 
_chem_comp.name                                  "1,3-benzothiazole-2(3H)-thione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 N S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-mercaptobenzothiazole, thione tautomer" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-12-02 
_chem_comp.pdbx_modified_date                    2023-11-02 
_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                        167.251 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XO9 
_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        8FAL 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
XO9 C02  C1 C 0 1 N N N N N N 15.110 1.587 16.434 1.572  0.158  -0.002 C02  XO9 1  
XO9 C04  C2 C 0 1 Y N N N N N 16.282 3.086 14.695 -0.700 0.713  0.006  C04  XO9 2  
XO9 C05  C3 C 0 1 Y N N N N N 17.117 3.567 13.726 -1.841 1.531  0.004  C05  XO9 3  
XO9 C06  C4 C 0 1 Y N N N N N 16.992 4.904 13.305 -3.101 0.980  -0.001 C06  XO9 4  
XO9 C07  C5 C 0 1 Y N N N N N 15.983 5.734 13.903 -3.275 -0.394 -0.006 C07  XO9 5  
XO9 C08  C6 C 0 1 Y N N N N N 15.126 5.238 14.910 -2.167 -1.218 -0.005 C08  XO9 6  
XO9 C09  C7 C 0 1 Y N N N N N 15.242 3.936 15.334 -0.897 -0.668 0.001  C09  XO9 7  
XO9 N03  N1 N 0 1 N N N N N N 16.209 1.571 15.395 0.627  1.103  -0.000 N03  XO9 8  
XO9 S01  S1 S 0 1 N N N N N N 14.755 0.276 17.277 3.267  0.399  -0.003 S01  XO9 9  
XO9 S10  S2 S 0 1 N N N N N N 14.445 3.071 16.497 0.716  -1.393 0.004  S10  XO9 10 
XO9 H051 H1 H 0 0 N N N N N N 17.867 2.926 13.287 -1.728 2.605  0.008  H051 XO9 11 
XO9 H061 H2 H 0 0 N N N N N N 17.646 5.301 12.543 -3.966 1.627  -0.002 H061 XO9 12 
XO9 H071 H3 H 0 0 N N N N N N 15.878 6.758 13.576 -4.268 -0.817 -0.010 H071 XO9 13 
XO9 H081 H4 H 0 0 N N N N N N 14.378 5.883 15.348 -2.291 -2.291 -0.008 H081 XO9 14 
XO9 H1   H5 H 0 1 N N N N N N 16.790 0.790 15.167 0.866  2.043  -0.002 H1   XO9 15 
# 
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 
XO9 C06 C05  DOUB Y N 1  
XO9 C06 C07  SING Y N 2  
XO9 C05 C04  SING Y N 3  
XO9 C07 C08  DOUB Y N 4  
XO9 C04 C09  DOUB Y N 5  
XO9 C04 N03  SING N N 6  
XO9 C08 C09  SING Y N 7  
XO9 C09 S10  SING N N 8  
XO9 N03 C02  SING N N 9  
XO9 C02 S10  SING N N 10 
XO9 C02 S01  DOUB N N 11 
XO9 C05 H051 SING N N 12 
XO9 C06 H061 SING N N 13 
XO9 C07 H071 SING N N 14 
XO9 C08 H081 SING N N 15 
XO9 N03 H1   SING N N 16 
# 
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 
XO9 SMILES           ACDLabs              12.01 S=C1Nc2ccccc2S1                                            
XO9 InChI            InChI                1.06  "InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)" 
XO9 InChIKey         InChI                1.06  YXIWHUQXZSMYRE-UHFFFAOYSA-N                                
XO9 SMILES_CANONICAL CACTVS               3.385 S=C1Nc2ccccc2S1                                            
XO9 SMILES           CACTVS               3.385 S=C1Nc2ccccc2S1                                            
XO9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)NC(=S)S2"                                      
XO9 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)NC(=S)S2"                                      
# 
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 
XO9 "SYSTEMATIC NAME" ACDLabs              12.01 "1,3-benzothiazole-2(3H)-thione"   
XO9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3~{H}-1,3-benzothiazole-2-thione" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      XO9 
_pdbx_chem_comp_synonyms.name         "2-mercaptobenzothiazole, thione tautomer" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         "common pesticide name and drug name" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XO9 "Create component" 2022-12-02 RCSB 
XO9 "Initial release"  2023-03-01 RCSB 
XO9 "Modify synonyms"  2023-11-02 RCSB 
# 
