data_SW1
# 
_chem_comp.id                                    SW1 
_chem_comp.name                                  "1-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methanamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 N2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-06-08 
_chem_comp.pdbx_modified_date                    2011-08-19 
_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                        196.293 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SW1 
_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        3RXM 
_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 
SW1 C1   C1   C 0 1 N N N -1.811 -13.278 18.317 -3.406 1.066  -0.477 C1   SW1 1  
SW1 N1   N1   N 0 1 N N N -3.110 -13.484 18.922 -3.799 1.632  0.820  N1   SW1 2  
SW1 S1   S1   S 0 1 Y N N -1.207 -14.571 14.514 -0.855 -1.957 0.064  S1   SW1 3  
SW1 C2   C2   C 0 1 Y N N -1.738 -13.992 16.986 -2.252 0.116  -0.282 C2   SW1 4  
SW1 N2   N2   N 0 1 Y N N -2.293 -15.228 16.764 -1.006 0.531  -0.245 N2   SW1 5  
SW1 S2   S2   S 0 1 Y N N -3.909 -17.788 15.852 2.125  1.455  -0.137 S2   SW1 6  
SW1 C3   C3   C 0 1 Y N N -1.097 -13.480 15.852 -2.434 -1.200 -0.137 C3   SW1 7  
SW1 C4   C4   C 0 1 Y N N -2.097 -15.672 15.504 -0.086 -0.377 -0.071 C4   SW1 8  
SW1 C5   C5   C 0 1 Y N N -2.620 -16.986 15.045 1.362  -0.124 -0.001 C5   SW1 9  
SW1 C6   C6   C 0 1 Y N N -2.134 -17.689 13.950 2.312  -1.068 0.179  C6   SW1 10 
SW1 C7   C7   C 0 1 Y N N -2.828 -18.898 13.775 3.602  -0.586 0.211  C7   SW1 11 
SW1 C8   C8   C 0 1 Y N N -3.826 -19.096 14.724 3.718  0.738  0.060  C8   SW1 12 
SW1 H1   H1   H 0 1 N N N -1.650 -12.201 18.160 -4.250 0.529  -0.910 H1   SW1 13 
SW1 H1A  H1A  H 0 1 N N N -1.033 -13.675 18.985 -3.105 1.870  -1.148 H1A  SW1 14 
SW1 HN1  HN1  H 0 1 N N N -3.148 -13.008 19.801 -3.016 2.080  1.271  HN1  SW1 15 
SW1 HN1A HN1A H 0 0 N N N -3.820 -13.124 18.317 -4.571 2.273  0.716  HN1A SW1 16 
SW1 H3   H3   H 0 1 N N N -0.596 -12.524 15.817 -3.385 -1.712 -0.142 H3   SW1 17 
SW1 H6   H6   H 0 1 N N N -1.328 -17.350 13.316 2.078  -2.116 0.289  H6   SW1 18 
SW1 H7   H7   H 0 1 N N N -2.609 -19.601 12.985 4.458  -1.230 0.348  H7   SW1 19 
SW1 H8   H8   H 0 1 N N N -4.471 -19.962 14.753 4.649  1.284  0.059  H8   SW1 20 
# 
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 
SW1 C1 N1   SING N N 1  
SW1 C1 C2   SING N N 2  
SW1 S1 C3   SING Y N 3  
SW1 S1 C4   SING Y N 4  
SW1 C2 N2   SING Y N 5  
SW1 C2 C3   DOUB Y N 6  
SW1 N2 C4   DOUB Y N 7  
SW1 S2 C5   SING Y N 8  
SW1 S2 C8   SING Y N 9  
SW1 C4 C5   SING N N 10 
SW1 C5 C6   DOUB Y N 11 
SW1 C6 C7   SING Y N 12 
SW1 C7 C8   DOUB Y N 13 
SW1 C1 H1   SING N N 14 
SW1 C1 H1A  SING N N 15 
SW1 N1 HN1  SING N N 16 
SW1 N1 HN1A SING N N 17 
SW1 C3 H3   SING N N 18 
SW1 C6 H6   SING N N 19 
SW1 C7 H7   SING N N 20 
SW1 C8 H8   SING N N 21 
# 
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 
SW1 SMILES           ACDLabs              12.01 "s1cccc1c2nc(cs2)CN"                                              
SW1 InChI            InChI                1.03  "InChI=1S/C8H8N2S2/c9-4-6-5-12-8(10-6)7-2-1-3-11-7/h1-3,5H,4,9H2" 
SW1 InChIKey         InChI                1.03  VZBJIPJKJKKWPH-UHFFFAOYSA-N                                       
SW1 SMILES_CANONICAL CACTVS               3.370 "NCc1csc(n1)c2sccc2"                                              
SW1 SMILES           CACTVS               3.370 "NCc1csc(n1)c2sccc2"                                              
SW1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(sc1)c2nc(cs2)CN"                                            
SW1 SMILES           "OpenEye OEToolkits" 1.7.2 "c1cc(sc1)c2nc(cs2)CN"                                            
# 
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 
SW1 "SYSTEMATIC NAME" ACDLabs              12.01 "1-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methanamine" 
SW1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2-thiophen-2-yl-1,3-thiazol-4-yl)methanamine"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
SW1 "Create component" 2011-06-08 PDBJ 
# 
