data_S0F
# 
_chem_comp.id                                    S0F 
_chem_comp.name                                  "5-(4-bromobenzyl)-1,3-thiazol-2-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H9 Br N2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-11-06 
_chem_comp.pdbx_modified_date                    2014-04-11 
_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                        269.161 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     S0F 
_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        3WK9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
S0F C13 C13 C  0 1 Y N N -16.468 -12.091 68.497 0.326  0.448  -1.408 C13 S0F 1  
S0F C14 C14 C  0 1 Y N N -18.840 -11.821 68.741 0.464  1.489  0.744  C14 S0F 2  
S0F C11 C11 C  0 1 Y N N -16.578 -13.453 68.663 1.587  -0.090 -1.229 C11 S0F 3  
S0F C12 C12 C  0 1 Y N N -18.931 -13.171 68.902 1.724  0.951  0.924  C12 S0F 4  
S0F C5  C5  C  0 1 Y N N -16.368 -7.850  68.939 -3.121 0.837  1.156  C5  S0F 5  
S0F C8  C8  C  0 1 Y N N -17.595 -11.310 68.537 -0.235 1.237  -0.422 C8  S0F 6  
S0F C9  C9  C  0 1 Y N N -17.828 -14.009 68.857 2.287  0.162  -0.063 C9  S0F 7  
S0F C4  C4  C  0 1 Y N N -16.873 -9.060  69.313 -2.645 0.866  -0.089 C4  S0F 8  
S0F C1  C1  C  0 1 Y N N -15.886 -7.817  71.065 -4.336 -0.863 0.376  C1  S0F 9  
S0F C7  C7  C  0 1 N N N -17.529 -9.889  68.331 -1.609 1.824  -0.618 C7  S0F 10 
S0F N2  N2  N  0 1 Y N N -15.808 -7.153  69.943 -4.026 -0.099 1.377  N2  S0F 11 
S0F N6  N6  N  0 1 N N N -15.366 -7.220  72.156 -5.261 -1.894 0.420  N6  S0F 12 
S0F S3  S3  S  0 1 Y N N -16.648 -9.384  70.995 -3.437 -0.411 -1.007 S3  S0F 13 
S0F BR1 BR1 BR 0 0 N N N -18.078 -15.946 69.070 4.011  -0.575 0.183  BR1 S0F 14 
S0F H1  H1  H  0 1 N N N -15.500 -11.640 68.336 -0.218 0.255  -2.321 H1  S0F 15 
S0F H2  H2  H  0 1 N N N -19.714 -11.187 68.774 0.025  2.106  1.514  H2  S0F 16 
S0F H3  H3  H  0 1 N N N -15.698 -14.079 68.642 2.025  -0.707 -2.000 H3  S0F 17 
S0F H4  H4  H  0 1 N N N -19.904 -13.607 69.072 2.271  1.148  1.834  H4  S0F 18 
S0F H5  H5  H  0 1 N N N -16.414 -7.483  67.924 -2.790 1.522  1.923  H5  S0F 19 
S0F H6  H6  H  0 1 N N N -17.008 -9.728  67.376 -1.680 2.770  -0.081 H6  S0F 20 
S0F H7  H7  H  0 1 N N N -18.565 -9.529  68.249 -1.783 1.996  -1.681 H7  S0F 21 
S0F H8  H8  H  0 1 N N N -14.993 -6.328  71.902 -5.731 -2.089 1.245  H8  S0F 22 
S0F H9  H9  H  0 1 N N N -16.083 -7.098  72.843 -5.438 -2.421 -0.375 H9  S0F 23 
# 
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 
S0F C7  C8  SING N N 1  
S0F C7  C4  SING N N 2  
S0F C13 C8  DOUB Y N 3  
S0F C13 C11 SING Y N 4  
S0F C8  C14 SING Y N 5  
S0F C11 C9  DOUB Y N 6  
S0F C14 C12 DOUB Y N 7  
S0F C9  C12 SING Y N 8  
S0F C9  BR1 SING N N 9  
S0F C5  C4  DOUB Y N 10 
S0F C5  N2  SING Y N 11 
S0F C4  S3  SING Y N 12 
S0F N2  C1  DOUB Y N 13 
S0F S3  C1  SING Y N 14 
S0F C1  N6  SING N N 15 
S0F C13 H1  SING N N 16 
S0F C14 H2  SING N N 17 
S0F C11 H3  SING N N 18 
S0F C12 H4  SING N N 19 
S0F C5  H5  SING N N 20 
S0F C7  H6  SING N N 21 
S0F C7  H7  SING N N 22 
S0F N6  H8  SING N N 23 
S0F N6  H9  SING N N 24 
# 
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 
S0F SMILES           ACDLabs              12.01 "Brc1ccc(cc1)Cc2sc(nc2)N"                                                          
S0F InChI            InChI                1.03  "InChI=1S/C10H9BrN2S/c11-8-3-1-7(2-4-8)5-9-6-13-10(12)14-9/h1-4,6H,5H2,(H2,12,13)" 
S0F InChIKey         InChI                1.03  HGWLTZOMQZIUBW-UHFFFAOYSA-N                                                        
S0F SMILES_CANONICAL CACTVS               3.385 "Nc1sc(Cc2ccc(Br)cc2)cn1"                                                          
S0F SMILES           CACTVS               3.385 "Nc1sc(Cc2ccc(Br)cc2)cn1"                                                          
S0F SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1Cc2cnc(s2)N)Br"                                                          
S0F SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1Cc2cnc(s2)N)Br"                                                          
# 
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 
S0F "SYSTEMATIC NAME" ACDLabs              12.01 "5-(4-bromobenzyl)-1,3-thiazol-2-amine"         
S0F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[(4-bromophenyl)methyl]-1,3-thiazol-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 
S0F "Create component" 2013-11-06 PDBJ 
S0F "Initial release"  2014-04-16 RCSB 
# 
