data_TMG
# 
_chem_comp.id                                    TMG 
_chem_comp.name                                  "2-(1,3-THIAZOL-4-YL)-1H-BENZIMIDAZOLE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H7 N3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-02-25 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        201.248 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TMG 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1YVM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
TMG C2  C2  C 0 1 Y N N 24.347 -13.385 8.308  1.907  0.702  0.000  C2  TMG 1  
TMG N7  N7  N 0 1 Y N N 23.439 -12.544 7.785  0.600  1.061  0.002  N7  TMG 2  
TMG C9  C9  C 0 1 Y N N 23.806 -12.177 6.606  -0.152 -0.014 -0.001 C9  TMG 3  
TMG C10 C10 C 0 1 Y N N 23.028 -11.142 5.925  -1.629 -0.018 -0.001 C10 TMG 4  
TMG C14 C14 C 0 1 Y N N 23.239 -10.582 4.734  -2.341 1.155  0.003  C14 TMG 5  
TMG S13 S13 S 0 1 Y N N 21.855 -9.547  4.235  -4.013 0.524  0.002  S13 TMG 6  
TMG C12 C12 C 0 1 Y N N 21.043 -9.982  5.759  -3.620 -1.167 -0.004 C12 TMG 7  
TMG N11 N11 N 0 1 Y N N 21.711 -10.824 6.416  -2.311 -1.155 -0.010 N11 TMG 8  
TMG N8  N8  N 0 1 Y N N 25.073 -12.530 6.306  0.639  -1.132 0.007  N8  TMG 9  
TMG C6  C6  C 0 1 Y N N 25.360 -13.429 7.362  1.953  -0.703 0.004  C6  TMG 10 
TMG C5  C5  C 0 1 Y N N 26.559 -14.080 7.627  3.177  -1.356 0.003  C5  TMG 11 
TMG C4  C4  C 0 1 Y N N 26.557 -14.864 8.787  4.346  -0.623 -0.001 C4  TMG 12 
TMG C3  C3  C 0 1 Y N N 25.501 -14.870 9.714  4.307  0.764  -0.004 C3  TMG 13 
TMG C1  C1  C 0 1 Y N N 24.347 -14.114 9.490  3.102  1.429  -0.004 C1  TMG 14 
TMG H14 H14 H 0 1 N N N 24.215 -10.872 4.310  -1.989 2.176  0.007  H14 TMG 15 
TMG H12 H12 H 0 1 N N N 20.117 -9.727  6.301  -4.288 -2.016 -0.006 H12 TMG 16 
TMG HN8 HN8 H 0 1 N N N 25.729 -11.756 6.197  0.334  -2.053 0.009  HN8 TMG 17 
TMG H5  H5  H 0 1 N N N 27.440 -13.982 6.970  3.215  -2.435 0.006  H5  TMG 18 
TMG H4  H4  H 0 1 N N N 27.430 -15.508 8.980  5.298  -1.133 -0.001 H4  TMG 19 
TMG H3  H3  H 0 1 N N N 25.579 -15.477 10.631 5.229  1.326  -0.007 H3  TMG 20 
TMG H1  H1  H 0 1 N N N 23.498 -14.094 10.194 3.079  2.509  -0.006 H1  TMG 21 
# 
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 
TMG C2  N7  SING Y N 1  
TMG C2  C6  DOUB Y N 2  
TMG C2  C1  SING Y N 3  
TMG N7  C9  DOUB Y N 4  
TMG C9  C10 SING Y N 5  
TMG C9  N8  SING Y N 6  
TMG C10 C14 DOUB Y N 7  
TMG C10 N11 SING Y N 8  
TMG C14 S13 SING Y N 9  
TMG C14 H14 SING N N 10 
TMG S13 C12 SING Y N 11 
TMG C12 N11 DOUB Y N 12 
TMG C12 H12 SING N N 13 
TMG N8  C6  SING Y N 14 
TMG N8  HN8 SING N N 15 
TMG C6  C5  SING Y N 16 
TMG C5  C4  DOUB Y N 17 
TMG C5  H5  SING N N 18 
TMG C4  C3  SING Y N 19 
TMG C4  H4  SING N N 20 
TMG C3  C1  DOUB Y N 21 
TMG C3  H3  SING N N 22 
TMG C1  H1  SING N N 23 
# 
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 
TMG SMILES           ACDLabs              10.04 "n2c1c(cccc1)nc2c3ncsc3"                                                    
TMG SMILES_CANONICAL CACTVS               3.341 "[nH]1c2ccccc2nc1c3cscn3"                                                   
TMG SMILES           CACTVS               3.341 "[nH]1c2ccccc2nc1c3cscn3"                                                   
TMG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)[nH]c(n2)c3cscn3"                                               
TMG SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)[nH]c(n2)c3cscn3"                                               
TMG InChI            InChI                1.03  "InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)" 
TMG InChIKey         InChI                1.03  WJCNZQLZVWNLKY-UHFFFAOYSA-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 
TMG "SYSTEMATIC NAME" ACDLabs              10.04 "2-(1,3-thiazol-4-yl)-1H-benzimidazole" 
TMG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(1,3-thiazol-4-yl)-1H-benzimidazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TMG "Create component"     2005-02-25 EBI  
TMG "Modify aromatic_flag" 2011-06-04 RCSB 
TMG "Modify descriptor"    2011-06-04 RCSB 
# 
