data_654
# 
_chem_comp.id                                    654 
_chem_comp.name                                  4-(2-THIENYL)-1-(4-METHYLBENZYL)-1H-IMIDAZOLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 N2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-02-14 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        254.350 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     654 
_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        1I2Z 
_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 
654 S1T  S1T  S 0 1 Y N N 1.635  21.562 129.593 1.281  0.708  -3.600 S1T  654 1  
654 C2T  C2T  C 0 1 Y N N 1.699  22.744 130.852 -0.091 -0.224 -2.944 C2T  654 2  
654 C3T  C3T  C 0 1 Y N N 1.906  24.024 130.356 -0.333 -1.118 -3.952 C3T  654 3  
654 C4T  C4T  C 0 1 Y N N 2.053  24.023 128.952 0.450  -1.066 -5.085 C4T  654 4  
654 C5T  C5T  C 0 1 Y N N 1.886  22.793 128.415 1.440  -0.140 -5.163 C5T  654 5  
654 C1I  C1I  C 0 1 Y N N 1.537  22.410 132.228 -0.785 -0.074 -1.645 C1I  654 6  
654 N2I  N2I  N 0 1 Y N N 1.515  23.244 133.276 -1.822 -0.816 -1.206 N2I  654 7  
654 C3I  C3I  C 0 1 Y N N 1.396  21.118 132.668 -0.494 0.840  -0.681 C3I  654 8  
654 N4I  N4I  N 0 1 Y N N 1.295  21.247 133.972 -1.373 0.621  0.343  N4I  654 9  
654 C5I  C5I  C 0 1 Y N N 1.368  22.513 134.337 -2.174 -0.402 -0.021 C5I  654 10 
654 C1   C1   C 0 1 N N N 1.195  20.124 134.857 -1.438 1.366  1.603  C1   654 11 
654 C2   C2   C 0 1 Y N N -0.186 19.531 134.783 -0.552 0.702  2.625  C2   654 12 
654 C3   C3   C 0 1 Y N N -0.382 18.257 135.245 0.772  1.078  2.740  C3   654 13 
654 C4   C4   C 0 1 Y N N -1.654 17.720 135.183 1.585  0.469  3.678  C4   654 14 
654 C5   C5   C 0 1 Y N N -1.212 20.291 134.265 -1.065 -0.282 3.449  C5   654 15 
654 C6   C6   C 0 1 Y N N -2.480 19.765 134.191 -0.252 -0.894 4.384  C6   654 16 
654 C7   C7   C 0 1 Y N N -2.696 18.477 134.648 1.072  -0.514 4.502  C7   654 17 
654 C8   C8   C 0 1 N N N -4.075 17.896 134.505 1.957  -1.178 5.525  C8   654 18 
654 H3TC CH3T H 0 0 N N N 1.949  24.912 130.969 -1.126 -1.845 -3.865 H3TC 654 19 
654 H4TC CH4T H 0 0 N N N 2.274  24.906 128.371 0.282  -1.755 -5.899 H4TC 654 20 
654 H5TC CH5T H 0 0 N N N 1.908  22.602 127.352 2.142  0.037  -5.964 H5TC 654 21 
654 H3IC CH3I H 0 0 N N N 1.373  20.211 132.082 0.283  1.589  -0.716 H3IC 654 22 
654 H5IC CH5I H 0 0 N N N 1.314  22.880 135.351 -2.977 -0.813 0.572  H5IC 654 23 
654 HC11 1HC1 H 0 0 N N N 1.390  20.457 135.887 -2.466 1.378  1.966  HC11 654 24 
654 HC12 2HC1 H 0 0 N N N 1.933  19.363 134.563 -1.100 2.389  1.438  HC12 654 25 
654 HC3  HC3  H 0 1 N N N 0.440  17.684 135.649 1.173  1.847  2.096  HC3  654 26 
654 HC4  HC4  H 0 1 N N N -1.840 16.720 135.547 2.620  0.762  3.767  HC4  654 27 
654 HC5  HC5  H 0 1 N N N -1.021 21.296 133.919 -2.101 -0.576 3.359  HC5  654 28 
654 HC6  HC6  H 0 1 N N N -3.293 20.347 133.783 -0.652 -1.663 5.027  HC6  654 29 
654 HC81 1HC8 H 0 0 N N N -4.012 16.926 133.990 1.909  -0.623 6.462  HC81 654 30 
654 HC82 2HC8 H 0 0 N N N -4.703 18.583 133.919 1.618  -2.201 5.690  HC82 654 31 
654 HC83 3HC8 H 0 0 N N N -4.519 17.754 135.501 2.985  -1.190 5.162  HC83 654 32 
# 
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 
654 S1T C2T  SING Y N 1  
654 S1T C5T  SING Y N 2  
654 C2T C3T  DOUB Y N 3  
654 C2T C1I  SING N N 4  
654 C3T C4T  SING Y N 5  
654 C3T H3TC SING N N 6  
654 C4T C5T  DOUB Y N 7  
654 C4T H4TC SING N N 8  
654 C5T H5TC SING N N 9  
654 C1I N2I  SING Y N 10 
654 C1I C3I  DOUB Y N 11 
654 N2I C5I  DOUB Y N 12 
654 C3I N4I  SING Y N 13 
654 C3I H3IC SING N N 14 
654 N4I C5I  SING Y N 15 
654 N4I C1   SING N N 16 
654 C5I H5IC SING N N 17 
654 C1  C2   SING N N 18 
654 C1  HC11 SING N N 19 
654 C1  HC12 SING N N 20 
654 C2  C3   DOUB Y N 21 
654 C2  C5   SING Y N 22 
654 C3  C4   SING Y N 23 
654 C3  HC3  SING N N 24 
654 C4  C7   DOUB Y N 25 
654 C4  HC4  SING N N 26 
654 C5  C6   DOUB Y N 27 
654 C5  HC5  SING N N 28 
654 C6  C7   SING Y N 29 
654 C6  HC6  SING N N 30 
654 C7  C8   SING N N 31 
654 C8  HC81 SING N N 32 
654 C8  HC82 SING N N 33 
654 C8  HC83 SING N N 34 
# 
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 
654 SMILES           ACDLabs              10.04 n1cn(cc1c2sccc2)Cc3ccc(cc3)C                                                                 
654 InChI            InChI                1.02b InChI=1/C15H14N2S/c1-12-4-6-13(7-5-12)9-17-10-14(16-11-17)15-3-2-8-18-15/h2-8,10-11H,9H2,1H3 
654 InChIKey         InChI                1.02b UMOFOLLUKPBVQG-UHFFFAOYAN                                                                    
654 SMILES_CANONICAL CACTVS               3.341 Cc1ccc(Cn2cnc(c2)c3sccc3)cc1                                                                 
654 SMILES           CACTVS               3.341 Cc1ccc(Cn2cnc(c2)c3sccc3)cc1                                                                 
654 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)Cn2cc(nc2)c3cccs3                                                                 
654 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)Cn2cc(nc2)c3cccs3                                                                 
# 
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 
654 "SYSTEMATIC NAME" ACDLabs              10.04 1-(4-methylbenzyl)-4-thiophen-2-yl-1H-imidazole      
654 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[(4-methylphenyl)methyl]-4-thiophen-2-yl-imidazole 
# 
