data_2D0
# 
_chem_comp.id                                    2D0 
_chem_comp.name                                  4-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                     2013-09-23 
_chem_comp.pdbx_modified_date                    2014-05-09 
_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                     2D0 
_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        4MSH 
_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 
2D0 C1  C1  C  0 1 Y N N -3.776 -27.783 35.376 -0.144 -0.097 0.002  C1  2D0 1  
2D0 C2  C2  C  0 1 Y N N -4.332 -28.979 34.680 0.499  1.144  0.001  C2  2D0 2  
2D0 C3  C3  C  0 1 Y N N -3.772 -27.764 36.695 -1.555 -0.122 0.001  C3  2D0 3  
2D0 C4  C4  C  0 1 Y N N -4.829 -30.052 35.272 -0.243 2.322  -0.001 C4  2D0 4  
2D0 C5  C5  C  0 1 Y N N -4.330 -28.965 37.383 -2.271 1.050  -0.001 C5  2D0 5  
2D0 C6  C6  C  0 1 Y N N -4.819 -30.026 36.764 -1.620 2.275  -0.002 C6  2D0 6  
2D0 N7  N7  N  0 1 Y N N -3.341 -26.842 34.539 0.718  -1.134 -0.002 N7  2D0 7  
2D0 C8  C8  C  0 1 Y N N -3.366 -26.904 33.267 1.979  -0.869 0.000  C8  2D0 8  
2D0 S9  S9  S  0 1 Y N N -4.153 -28.456 33.006 2.239  0.870  0.002  S9  2D0 9  
2D0 N10 N10 N  0 1 N N N -2.984 -26.079 32.286 2.984  -1.816 -0.003 N10 2D0 10 
2D0 CL1 CL1 CL 0 0 N N N -3.135 -26.385 37.541 -2.391 -1.643 0.001  CL1 2D0 11 
2D0 H1  H1  H  0 1 N N N -5.216 -30.891 34.713 0.262  3.277  -0.002 H1  2D0 12 
2D0 H2  H2  H  0 1 N N N -4.335 -28.968 38.463 -3.351 1.018  -0.002 H2  2D0 13 
2D0 H3  H3  H  0 1 N N N -5.205 -30.861 37.330 -2.192 3.191  -0.004 H3  2D0 14 
2D0 H4  H4  H  0 1 N N N -3.215 -26.483 31.401 2.760  -2.760 -0.007 H4  2D0 15 
2D0 H5  H5  H  0 1 N N N -3.455 -25.202 32.385 3.913  -1.538 -0.001 H5  2D0 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 
2D0 N10 C8  SING N N 1  
2D0 S9  C8  SING Y N 2  
2D0 S9  C2  SING Y N 3  
2D0 C8  N7  DOUB Y N 4  
2D0 N7  C1  SING Y N 5  
2D0 C2  C4  DOUB Y N 6  
2D0 C2  C1  SING Y N 7  
2D0 C4  C6  SING Y N 8  
2D0 C1  C3  DOUB Y N 9  
2D0 C3  C5  SING Y N 10 
2D0 C3  CL1 SING N N 11 
2D0 C6  C5  DOUB Y N 12 
2D0 C4  H1  SING N N 13 
2D0 C5  H2  SING N N 14 
2D0 C6  H3  SING N N 15 
2D0 N10 H4  SING N N 16 
2D0 N10 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 
2D0 SMILES           ACDLabs              12.01 "Clc2cccc1sc(nc12)N"                                              
2D0 InChI            InChI                1.03  "InChI=1S/C7H5ClN2S/c8-4-2-1-3-5-6(4)10-7(9)11-5/h1-3H,(H2,9,10)" 
2D0 InChIKey         InChI                1.03  OEQQFQXMCPMEIH-UHFFFAOYSA-N                                       
2D0 SMILES_CANONICAL CACTVS               3.385 "Nc1sc2cccc(Cl)c2n1"                                              
2D0 SMILES           CACTVS               3.385 "Nc1sc2cccc(Cl)c2n1"                                              
2D0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(c(c1)Cl)nc(s2)N"                                          
2D0 SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc2c(c(c1)Cl)nc(s2)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 
2D0 "SYSTEMATIC NAME" ACDLabs              12.01 4-chloro-1,3-benzothiazol-2-amine    
2D0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 4-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 
2D0 "Create component" 2013-09-23 RCSB 
2D0 "Initial release"  2014-05-14 RCSB 
# 
