data_F4P # _chem_comp.id F4P _chem_comp.name "1-[bis(4-fluorophenyl)methyl]-4-(1H-1,2,4-triazol-1-ylcarbonyl)piperazine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 F2 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-09-28 _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 383.395 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F4P _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 3JWE _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 F4P C12 C12 C 0 1 Y N N 8.589 9.574 9.210 2.235 -2.240 1.405 C12 F4P 1 F4P C16 C16 C 0 1 Y N N 6.691 8.752 10.393 1.639 -1.815 -0.876 C16 F4P 2 F4P C17 C17 C 0 1 Y N N 5.750 12.078 8.425 3.273 1.446 1.417 C17 F4P 3 F4P C21 C21 C 0 1 Y N N 8.103 12.464 8.429 2.548 1.408 -0.866 C21 F4P 4 F4P C13 C13 C 0 1 Y N N 8.943 8.288 8.881 2.626 -3.521 1.066 C13 F4P 5 F4P C15 C15 C 0 1 Y N N 7.037 7.465 10.062 2.030 -3.096 -1.218 C15 F4P 6 F4P C18 C18 C 0 1 Y N N 5.637 12.751 7.231 4.276 2.337 1.085 C18 F4P 7 F4P C20 C20 C 0 1 Y N N 7.996 13.136 7.235 3.550 2.299 -1.200 C20 F4P 8 F4P C5 C5 C 0 1 Y N N 7.719 16.257 16.144 -5.750 -1.519 -0.032 C5 F4P 9 F4P C7 C7 C 0 1 Y N N 7.101 14.840 14.727 -6.064 0.584 0.359 C7 F4P 10 F4P C11 C11 C 0 1 Y N N 7.468 9.805 9.971 1.742 -1.387 0.434 C11 F4P 11 F4P C8 C8 C 0 1 Y N N 6.980 11.943 9.027 2.409 0.982 0.442 C8 F4P 12 F4P C14 C14 C 0 1 Y N N 8.163 7.239 9.308 2.524 -3.951 -0.247 C14 F4P 13 F4P C19 C19 C 0 1 Y N N 6.763 13.275 6.643 4.416 2.765 -0.225 C19 F4P 14 F4P C1 C1 C 0 1 N N N 9.031 13.329 15.002 -3.845 1.396 -0.136 C1 F4P 15 F4P C23 C23 C 0 1 N N N 9.137 11.519 13.431 -1.526 2.108 -0.496 C23 F4P 16 F4P C25 C25 C 0 1 N N N 8.683 13.736 12.608 -2.164 -0.333 -0.586 C25 F4P 17 F4P C22 C22 C 0 1 N N N 8.158 10.936 12.447 -0.356 1.717 0.414 C22 F4P 18 F4P C26 C26 C 0 1 N N N 7.739 13.211 11.550 -0.970 -0.628 0.327 C26 F4P 19 F4P C9 C9 C 0 1 N N N 7.101 11.202 10.305 1.316 0.010 0.805 C9 F4P 20 F4P N6 N6 N 0 1 Y N N 6.714 15.977 15.257 -6.633 -0.592 0.345 N6 F4P 21 F4P N4 N4 N 0 1 Y N N 8.708 15.356 16.188 -4.601 -0.943 -0.266 N4 F4P 22 F4P N2 N2 N 0 1 Y N N 8.289 14.460 15.283 -4.776 0.428 -0.020 N2 F4P 23 F4P N24 N24 N 0 1 N N N 8.732 12.854 13.745 -2.563 1.070 -0.396 N24 F4P 24 F4P N10 N10 N 0 1 N N N 8.081 11.800 11.244 0.090 0.358 0.076 N10 F4P 25 F4P O3 O3 O 0 1 N N N 9.814 12.899 15.838 -4.161 2.562 -0.008 O3 F4P 26 F4P F28 F28 F 0 1 N N N 8.502 5.977 8.990 2.906 -5.203 -0.580 F28 F4P 27 F4P F27 F27 F 0 1 N N N 6.654 13.922 5.475 5.395 3.636 -0.550 F27 F4P 28 F4P H12 H12 H 0 1 N N N 9.192 10.404 8.871 2.310 -1.906 2.429 H12 F4P 29 F4P H16 H16 H 0 1 N N N 5.807 8.937 10.986 1.255 -1.148 -1.633 H16 F4P 30 F4P H17 H17 H 0 1 N N N 4.872 11.655 8.891 3.167 1.109 2.437 H17 F4P 31 F4P H21 H21 H 0 1 N N N 9.069 12.345 8.897 1.873 1.045 -1.626 H21 F4P 32 F4P H13 H13 H 0 1 N N N 9.828 8.102 8.291 3.011 -4.187 1.824 H13 F4P 33 F4P H15 H15 H 0 1 N N N 6.428 6.636 10.392 1.949 -3.430 -2.241 H15 F4P 34 F4P H18 H18 H 0 1 N N N 4.672 12.867 6.760 4.950 2.700 1.846 H18 F4P 35 F4P H20 H20 H 0 1 N N N 8.875 13.552 6.765 3.659 2.631 -2.222 H20 F4P 36 F4P H5 H5 H 0 1 N N N 7.714 17.141 16.764 -5.952 -2.576 -0.126 H5 F4P 37 F4P H7 H7 H 0 1 N N N 6.563 14.290 13.969 -6.540 1.516 0.624 H7 F4P 38 F4P H23 H23 H 0 1 N N N 9.150 10.910 14.347 -1.934 3.066 -0.175 H23 F4P 39 F4P H23A H23A H 0 0 N N N 10.144 11.531 12.990 -1.179 2.181 -1.527 H23A F4P 40 F4P H25 H25 H 0 1 N N N 9.692 13.818 12.177 -1.879 -0.495 -1.626 H25 F4P 41 F4P H25A H25A H 0 0 N N N 8.333 14.725 12.939 -2.995 -0.988 -0.325 H25A F4P 42 F4P H22 H22 H 0 1 N N N 8.492 9.930 12.153 0.467 2.416 0.269 H22 F4P 43 F4P H22A H22A H 0 0 N N N 7.164 10.873 12.915 -0.679 1.745 1.454 H22A F4P 44 F4P H26 H26 H 0 1 N N N 6.705 13.267 11.920 -1.285 -0.567 1.369 H26 F4P 45 F4P H26A H26A H 0 0 N N N 7.834 13.819 10.638 -0.592 -1.629 0.119 H26A F4P 46 F4P H9 H9 H 0 1 N N N 6.138 11.248 10.834 1.128 0.060 1.878 H9 F4P 47 # 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 F4P C12 C13 DOUB Y N 1 F4P C12 C11 SING Y N 2 F4P C16 C15 SING Y N 3 F4P C16 C11 DOUB Y N 4 F4P C17 C18 DOUB Y N 5 F4P C17 C8 SING Y N 6 F4P C21 C20 SING Y N 7 F4P C21 C8 DOUB Y N 8 F4P C13 C14 SING Y N 9 F4P C15 C14 DOUB Y N 10 F4P C18 C19 SING Y N 11 F4P C20 C19 DOUB Y N 12 F4P C5 N6 SING Y N 13 F4P C5 N4 DOUB Y N 14 F4P C7 N6 DOUB Y N 15 F4P C7 N2 SING Y N 16 F4P C11 C9 SING N N 17 F4P C8 C9 SING N N 18 F4P C14 F28 SING N N 19 F4P C19 F27 SING N N 20 F4P C1 N2 SING N N 21 F4P C1 N24 SING N N 22 F4P C1 O3 DOUB N N 23 F4P C23 C22 SING N N 24 F4P C23 N24 SING N N 25 F4P C25 C26 SING N N 26 F4P C25 N24 SING N N 27 F4P C22 N10 SING N N 28 F4P C26 N10 SING N N 29 F4P C9 N10 SING N N 30 F4P N4 N2 SING Y N 31 F4P C12 H12 SING N N 32 F4P C16 H16 SING N N 33 F4P C17 H17 SING N N 34 F4P C21 H21 SING N N 35 F4P C13 H13 SING N N 36 F4P C15 H15 SING N N 37 F4P C18 H18 SING N N 38 F4P C20 H20 SING N N 39 F4P C5 H5 SING N N 40 F4P C7 H7 SING N N 41 F4P C23 H23 SING N N 42 F4P C23 H23A SING N N 43 F4P C25 H25 SING N N 44 F4P C25 H25A SING N N 45 F4P C22 H22 SING N N 46 F4P C22 H22A SING N N 47 F4P C26 H26 SING N N 48 F4P C26 H26A SING N N 49 F4P C9 H9 SING N N 50 # 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 F4P SMILES ACDLabs 11.02 "O=C(N3CCN(C(c1ccc(F)cc1)c2ccc(F)cc2)CC3)n4ncnc4" F4P SMILES_CANONICAL CACTVS 3.352 "Fc1ccc(cc1)C(N2CCN(CC2)C(=O)n3cncn3)c4ccc(F)cc4" F4P SMILES CACTVS 3.352 "Fc1ccc(cc1)C(N2CCN(CC2)C(=O)n3cncn3)c4ccc(F)cc4" F4P SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1C(c2ccc(cc2)F)N3CCN(CC3)C(=O)n4cncn4)F" F4P SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1C(c2ccc(cc2)F)N3CCN(CC3)C(=O)n4cncn4)F" F4P InChI InChI 1.03 "InChI=1S/C20H19F2N5O/c21-17-5-1-15(2-6-17)19(16-3-7-18(22)8-4-16)25-9-11-26(12-10-25)20(28)27-14-23-13-24-27/h1-8,13-14,19H,9-12H2" F4P InChIKey InChI 1.03 UIOVHJYJUUSVIG-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 F4P "SYSTEMATIC NAME" ACDLabs 11.02 "{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}(1H-1,2,4-triazol-1-yl)methanone" F4P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(1,2,4-triazol-1-yl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F4P "Create component" 2009-09-28 RCSB F4P "Modify aromatic_flag" 2011-06-04 RCSB F4P "Modify descriptor" 2011-06-04 RCSB #