data_PF4 # _chem_comp.id PF4 _chem_comp.name "4,5-bis(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H18 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-09 _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 362.445 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PF4 _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 3HQW _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 PF4 C7 C7 C 0 1 Y N N 10.706 15.814 40.857 -0.818 2.839 0.469 C7 PF4 1 PF4 C9 C9 C 0 1 Y N N 9.076 17.803 37.419 2.531 0.186 -0.002 C9 PF4 2 PF4 C13 C13 C 0 1 Y N N 13.467 16.208 40.945 -3.063 1.870 -0.848 C13 PF4 3 PF4 C20 C20 C 0 1 Y N N 12.685 22.192 40.082 -2.831 -3.281 0.285 C20 PF4 4 PF4 C8 C8 C 0 1 Y N N 12.675 16.953 40.064 -1.926 1.092 -0.775 C8 PF4 5 PF4 C18 C18 C 0 1 Y N N 7.425 18.293 35.562 4.709 1.443 -0.113 C18 PF4 6 PF4 C16 C16 C 0 1 Y N N 12.193 21.242 40.969 -2.828 -2.114 1.038 C16 PF4 7 PF4 C26 C26 C 0 1 N N N 13.710 24.403 39.914 -3.830 -5.312 -0.445 C26 PF4 8 PF4 O24 O24 O 0 1 N N N 13.364 23.242 40.661 -3.891 -4.129 0.356 O24 PF4 9 PF4 C15 C15 C 0 1 Y N N 12.486 22.044 38.694 -1.758 -3.582 -0.544 C15 PF4 10 PF4 C10 C10 C 0 1 Y N N 11.777 20.924 38.208 -0.681 -2.725 -0.618 C10 PF4 11 PF4 C11 C11 C 0 1 Y N N 11.506 20.134 40.495 -1.755 -1.251 0.970 C11 PF4 12 PF4 C5 C5 C 0 1 Y N N 11.314 19.981 39.127 -0.670 -1.552 0.142 C5 PF4 13 PF4 C2 C2 C 0 1 Y N N 10.546 18.825 38.648 0.480 -0.632 0.066 C2 PF4 14 PF4 N6 N6 N 0 1 Y N N 9.604 18.978 37.633 1.815 -0.975 0.094 N6 PF4 15 PF4 C14 C14 C 0 1 Y N N 8.033 17.500 36.462 3.998 0.285 -0.016 C14 PF4 16 PF4 S19 S19 S 0 1 Y N N 7.291 15.931 36.370 5.111 -1.073 0.090 S19 PF4 17 PF4 C23 C23 C 0 1 Y N N 6.164 16.333 35.089 6.493 0.009 -0.003 C23 PF4 18 PF4 C22 C22 C 0 1 Y N N 6.378 17.613 34.783 6.076 1.274 -0.110 C22 PF4 19 PF4 N4 N4 N 0 1 Y N N 9.609 16.891 38.266 1.697 1.200 -0.087 N4 PF4 20 PF4 C1 C1 C 0 1 Y N N 10.515 17.534 39.048 0.433 0.747 -0.050 C1 PF4 21 PF4 C3 C3 C 0 1 Y N N 11.301 16.771 40.036 -0.794 1.575 -0.120 C3 PF4 22 PF4 C12 C12 C 0 1 Y N N 11.478 15.064 41.749 -1.961 3.607 0.401 C12 PF4 23 PF4 C17 C17 C 0 1 Y N N 12.872 15.267 41.804 -3.085 3.126 -0.256 C17 PF4 24 PF4 O21 O21 O 0 1 N N N 13.596 14.508 42.683 -4.207 3.890 -0.329 O21 PF4 25 PF4 C25 C25 C 0 1 N N N 15.030 14.637 42.792 -4.161 5.171 0.302 C25 PF4 26 PF4 H7 H7 H 0 1 N N N 9.640 15.651 40.803 0.056 3.214 0.982 H7 PF4 27 PF4 H13 H13 H 0 1 N N N 14.537 16.356 40.965 -3.939 1.499 -1.359 H13 PF4 28 PF4 H8 H8 H 0 1 N N N 13.136 17.672 39.403 -1.909 0.116 -1.236 H8 PF4 29 PF4 H18 H18 H 0 1 N N N 7.681 19.333 35.424 4.239 2.412 -0.190 H18 PF4 30 PF4 H16 H16 H 0 1 N N N 12.346 21.367 42.031 -3.666 -1.882 1.677 H16 PF4 31 PF4 H26 H26 H 0 1 N N N 13.799 25.264 40.593 -4.736 -5.898 -0.295 H26 PF4 32 PF4 H26A H26A H 0 0 N N N 14.670 24.238 39.404 -3.746 -5.035 -1.496 H26A PF4 33 PF4 H26B H26B H 0 0 N N N 12.928 24.605 39.168 -2.962 -5.903 -0.154 H26B PF4 34 PF4 H15 H15 H 0 1 N N N 12.873 22.782 38.007 -1.767 -4.489 -1.130 H15 PF4 35 PF4 H10 H10 H 0 1 N N N 11.597 20.800 37.150 0.153 -2.960 -1.263 H10 PF4 36 PF4 H11 H11 H 0 1 N N N 11.123 19.396 41.184 -1.753 -0.344 1.556 H11 PF4 37 PF4 H23 H23 H 0 1 N N N 5.439 15.673 34.636 7.527 -0.303 0.019 H23 PF4 38 PF4 H22 H22 H 0 1 N N N 5.818 18.119 34.011 6.762 2.106 -0.181 H22 PF4 39 PF4 H12 H12 H 0 1 N N N 11.009 14.334 42.392 -1.982 4.584 0.861 H12 PF4 40 PF4 H25 H25 H 0 1 N N N 15.473 14.670 41.786 -5.119 5.676 0.169 H25 PF4 41 PF4 H25A H25A H 0 0 N N N 15.275 15.564 43.331 -3.962 5.045 1.366 H25A PF4 42 PF4 H25B H25B H 0 0 N N N 15.435 13.775 43.343 -3.369 5.770 -0.148 H25B PF4 43 PF4 HN6 HN6 H 0 1 N N N 9.375 19.828 37.158 2.178 -1.872 0.169 HN6 PF4 44 # 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 PF4 C3 C7 DOUB Y N 1 PF4 C7 C12 SING Y N 2 PF4 C7 H7 SING N N 3 PF4 C14 C9 SING Y N 4 PF4 C9 N6 SING Y N 5 PF4 C9 N4 DOUB Y N 6 PF4 C8 C13 DOUB Y N 7 PF4 C13 C17 SING Y N 8 PF4 C13 H13 SING N N 9 PF4 C15 C20 DOUB Y N 10 PF4 C20 O24 SING N N 11 PF4 C20 C16 SING Y N 12 PF4 C3 C8 SING Y N 13 PF4 C8 H8 SING N N 14 PF4 C22 C18 SING Y N 15 PF4 C18 C14 DOUB Y N 16 PF4 C18 H18 SING N N 17 PF4 C11 C16 DOUB Y N 18 PF4 C16 H16 SING N N 19 PF4 C26 O24 SING N N 20 PF4 C26 H26 SING N N 21 PF4 C26 H26A SING N N 22 PF4 C26 H26B SING N N 23 PF4 C10 C15 SING Y N 24 PF4 C15 H15 SING N N 25 PF4 C10 C5 DOUB Y N 26 PF4 C10 H10 SING N N 27 PF4 C5 C11 SING Y N 28 PF4 C11 H11 SING N N 29 PF4 C2 C5 SING Y N 30 PF4 N6 C2 SING Y N 31 PF4 C2 C1 DOUB Y N 32 PF4 S19 C14 SING Y N 33 PF4 C23 S19 SING Y N 34 PF4 C22 C23 DOUB Y N 35 PF4 C23 H23 SING N N 36 PF4 C22 H22 SING N N 37 PF4 N4 C1 SING Y N 38 PF4 C1 C3 SING Y N 39 PF4 C12 C17 DOUB Y N 40 PF4 C12 H12 SING N N 41 PF4 C17 O21 SING N N 42 PF4 O21 C25 SING N N 43 PF4 C25 H25 SING N N 44 PF4 C25 H25A SING N N 45 PF4 C25 H25B SING N N 46 PF4 N6 HN6 SING N N 47 # 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 PF4 SMILES ACDLabs 10.04 "n2c(c(c1ccc(OC)cc1)nc2c3sccc3)c4ccc(OC)cc4" PF4 SMILES_CANONICAL CACTVS 3.341 "COc1ccc(cc1)c2[nH]c(nc2c3ccc(OC)cc3)c4sccc4" PF4 SMILES CACTVS 3.341 "COc1ccc(cc1)c2[nH]c(nc2c3ccc(OC)cc3)c4sccc4" PF4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)c2c(nc([nH]2)c3cccs3)c4ccc(cc4)OC" PF4 SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)c2c(nc([nH]2)c3cccs3)c4ccc(cc4)OC" PF4 InChI InChI 1.03 "InChI=1S/C21H18N2O2S/c1-24-16-9-5-14(6-10-16)19-20(15-7-11-17(25-2)12-8-15)23-21(22-19)18-4-3-13-26-18/h3-13H,1-2H3,(H,22,23)" PF4 InChIKey InChI 1.03 XBMULXNXJLWLLD-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 PF4 "SYSTEMATIC NAME" ACDLabs 10.04 "4,5-bis(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole" PF4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4,5-bis(4-methoxyphenyl)-2-thiophen-2-yl-1H-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 PF4 "Create component" 2009-06-09 RCSB PF4 "Modify aromatic_flag" 2011-06-04 RCSB PF4 "Modify descriptor" 2011-06-04 RCSB #