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 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 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 Y 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 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" 654 InChI InChI 1.03 "InChI=1S/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 1.03 UMOFOLLUKPBVQG-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 654 "Create component" 2001-02-14 RCSB 654 "Modify aromatic_flag" 2011-06-04 RCSB 654 "Modify descriptor" 2011-06-04 RCSB #