data_S7A # _chem_comp.id S7A _chem_comp.name "3,3,3-tris(fluoranyl)-1-piperazin-1-yl-propan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H11 F3 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-05 _chem_comp.pdbx_modified_date 2020-04-17 _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 196.170 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S7A _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 5R85 _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 S7A N1 N1 N 0 1 N N N 38.646 -0.396 74.680 3.891 0.424 0.162 N1 S7A 1 S7A C4 C1 C 0 1 N N N 40.030 0.108 74.743 2.883 1.481 0.315 C4 S7A 2 S7A C5 C2 C 0 1 N N N 37.675 0.579 74.125 3.349 -0.887 0.544 C5 S7A 3 S7A C6 C3 C 0 1 N N N 37.748 1.950 74.784 2.200 -1.256 -0.401 C6 S7A 4 S7A N N2 N 0 1 N N N 39.133 2.409 74.655 1.224 -0.155 -0.400 N S7A 5 S7A C C4 C 0 1 N N N 39.086 5.132 72.005 -2.477 0.212 0.076 C S7A 6 S7A O O1 O 0 1 N N N 40.706 3.711 73.671 -0.473 -1.525 0.009 O S7A 7 S7A C1 C5 C 0 1 N N N 38.442 4.138 73.006 -1.069 0.750 -0.189 C1 S7A 8 S7A C2 C6 C 0 1 N N N 39.526 3.419 73.787 -0.086 -0.393 -0.186 C2 S7A 9 S7A C3 C7 C 0 1 N N N 40.101 1.530 75.344 1.714 1.210 -0.638 C3 S7A 10 S7A F F1 F 0 1 N N N 38.211 5.716 71.231 -2.822 -0.703 -0.924 F S7A 11 S7A F1 F2 F 0 1 N N N 39.818 6.116 72.548 -2.506 -0.425 1.321 F1 S7A 12 S7A F2 F3 F 0 1 N N N 39.914 4.543 71.172 -3.389 1.272 0.073 F2 S7A 13 S7A H1 H1 H 0 1 N N N 38.356 -0.636 75.606 4.723 0.638 0.690 H1 S7A 14 S7A H3 H3 H 0 1 N N N 40.628 -0.572 75.368 2.519 1.492 1.342 H3 S7A 15 S7A H4 H4 H 0 1 N N N 40.446 0.131 73.725 3.330 2.447 0.077 H4 S7A 16 S7A H5 H5 H 0 1 N N N 37.877 0.698 73.050 4.134 -1.640 0.472 H5 S7A 17 S7A H6 H6 H 0 1 N N N 36.660 0.179 74.266 2.979 -0.844 1.568 H6 S7A 18 S7A H7 H7 H 0 1 N N N 37.068 2.650 74.277 2.586 -1.401 -1.409 H7 S7A 19 S7A H8 H8 H 0 1 N N N 37.471 1.875 75.846 1.722 -2.173 -0.056 H8 S7A 20 S7A H9 H9 H 0 1 N N N 37.795 4.690 73.703 -1.046 1.246 -1.159 H9 S7A 21 S7A H10 H10 H 0 1 N N N 37.841 3.401 72.453 -0.800 1.463 0.590 H10 S7A 22 S7A H11 H11 H 0 1 N N N 41.117 1.932 75.214 0.914 1.925 -0.449 H11 S7A 23 S7A H12 H12 H 0 1 N N N 39.858 1.487 76.416 2.054 1.302 -1.670 H12 S7A 24 # # 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 S7A F2 C SING N N 1 S7A F C SING N N 2 S7A C F1 SING N N 3 S7A C C1 SING N N 4 S7A C1 C2 SING N N 5 S7A O C2 DOUB N N 6 S7A C2 N SING N N 7 S7A C5 N1 SING N N 8 S7A C5 C6 SING N N 9 S7A N C6 SING N N 10 S7A N C3 SING N N 11 S7A N1 C4 SING N N 12 S7A C4 C3 SING N N 13 S7A N1 H1 SING N N 14 S7A C4 H3 SING N N 15 S7A C4 H4 SING N N 16 S7A C5 H5 SING N N 17 S7A C5 H6 SING N N 18 S7A C6 H7 SING N N 19 S7A C6 H8 SING N N 20 S7A C1 H9 SING N N 21 S7A C1 H10 SING N N 22 S7A C3 H11 SING N N 23 S7A C3 H12 SING N N 24 # # 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 S7A InChI InChI 1.03 "InChI=1S/C7H11F3N2O/c8-7(9,10)5-6(13)12-3-1-11-2-4-12/h11H,1-5H2" S7A InChIKey InChI 1.03 RUISULBDMIMYAZ-UHFFFAOYSA-N S7A SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)CC(=O)N1CCNCC1" S7A SMILES CACTVS 3.385 "FC(F)(F)CC(=O)N1CCNCC1" S7A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CN(CCN1)C(=O)CC(F)(F)F" S7A SMILES "OpenEye OEToolkits" 2.0.6 "C1CN(CCN1)C(=O)CC(F)(F)F" # _pdbx_chem_comp_identifier.comp_id S7A _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "3,3,3-tris(fluoranyl)-1-piperazin-1-yl-propan-1-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S7A "Create component" 2020-03-05 RCSB S7A "Initial release" 2020-04-22 RCSB ##