data_54T
# 
_chem_comp.id                                    54T 
_chem_comp.name                                  6-chloro-1,3-benzothiazol-2-amine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 Cl N2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-07-24 
_chem_comp.pdbx_modified_date                    2015-09-04 
_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                        184.646 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     54T 
_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        5CU8 
_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 
54T N1 N1  N  0 1 Y N N 15.724 38.964 29.834 1.959  -1.149 -0.000 N1 54T 1  
54T C4 C1  C  0 1 Y N N 12.398 40.411 30.027 -1.014 0.859  0.001  C4 54T 2  
54T C5 C2  C  0 1 Y N N 12.681 41.747 30.242 -2.031 -0.072 0.001  C5 54T 3  
54T C6 C3  C  0 1 Y N N 15.222 37.757 29.655 2.748  -0.129 -0.000 C6 54T 4  
54T CL CL1 CL 0 0 N N N 11.378 42.892 30.419 -3.687 0.451  -0.000 CL 54T 5  
54T C  C4  C  0 1 Y N N 14.004 42.183 30.316 -1.731 -1.427 0.000  C  54T 6  
54T C3 C5  C  0 1 Y N N 13.455 39.525 29.899 0.315  0.443  -0.000 C3 54T 7  
54T S  S1  S  0 1 Y N N 13.532 37.864 29.650 1.818  1.363  -0.000 S  54T 8  
54T N  N2  N  0 1 N N N 15.889 36.622 29.489 4.126  -0.199 0.000  N  54T 9  
54T C2 C6  C  0 1 Y N N 14.814 39.957 29.974 0.631  -0.919 -0.000 C2 54T 10 
54T C1 C7  C  0 1 Y N N 15.070 41.316 30.179 -0.427 -1.853 -0.000 C1 54T 11 
54T H1 H1  H  0 1 N N N 11.377 40.066 29.960 -1.249 1.913  0.000  H1 54T 12 
54T H2 H2  H  0 1 N N N 14.201 43.231 30.486 -2.531 -2.152 0.001  H2 54T 13 
54T H3 H3  H  0 1 N N N 15.242 35.870 29.365 4.568  -1.062 0.001  H3 54T 14 
54T H4 H4  H  0 1 N N N 16.474 36.695 28.681 4.653  0.616  0.000  H4 54T 15 
54T H5 H5  H  0 1 N N N 16.085 41.682 30.229 -0.208 -2.910 -0.000 H5 54T 16 
# 
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 
54T N  C6 SING N N 1  
54T S  C6 SING Y N 2  
54T S  C3 SING Y N 3  
54T C6 N1 DOUB Y N 4  
54T N1 C2 SING Y N 5  
54T C3 C2 DOUB Y N 6  
54T C3 C4 SING Y N 7  
54T C2 C1 SING Y N 8  
54T C4 C5 DOUB Y N 9  
54T C1 C  DOUB Y N 10 
54T C5 C  SING Y N 11 
54T C5 CL SING N N 12 
54T C4 H1 SING N N 13 
54T C  H2 SING N N 14 
54T N  H3 SING N N 15 
54T N  H4 SING N N 16 
54T C1 H5 SING N N 17 
# 
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 
54T SMILES           ACDLabs              12.01 "n2c1c(cc(cc1)Cl)sc2N"                                            
54T InChI            InChI                1.03  "InChI=1S/C7H5ClN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)" 
54T InChIKey         InChI                1.03  VMNXKIDUTPOHPO-UHFFFAOYSA-N                                       
54T SMILES_CANONICAL CACTVS               3.385 "Nc1sc2cc(Cl)ccc2n1"                                              
54T SMILES           CACTVS               3.385 "Nc1sc2cc(Cl)ccc2n1"                                              
54T SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1Cl)sc(n2)N"                                            
54T SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1Cl)sc(n2)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 
54T "SYSTEMATIC NAME" ACDLabs              12.01 6-chloro-1,3-benzothiazol-2-amine    
54T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 6-chloranyl-1,3-benzothiazol-2-amine 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
54T "Create component" 2015-07-24 RCSB 
54T "Initial release"  2015-09-09 RCSB 
#