data_GFK # _chem_comp.id GFK _chem_comp.name "4,4,4-tris(fluoranyl)-1-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 F3 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-17 _chem_comp.pdbx_modified_date 2018-12-21 _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 440.439 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GFK _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 6HO0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 GFK C4 C1 C 0 1 Y N N -2.634 -28.151 1.909 -6.566 -1.138 1.210 C4 GFK 1 GFK C14 C2 C 0 1 N N N -11.321 -27.339 1.963 3.174 -2.249 -0.848 C14 GFK 2 GFK C5 C3 C 0 1 Y N N -3.380 -27.872 3.034 -5.614 -0.387 0.483 C5 GFK 3 GFK C6 C4 C 0 1 Y N N -5.169 -27.447 4.329 -3.606 0.263 -0.307 C6 GFK 4 GFK C11 C5 C 0 1 N N N -10.033 -27.414 4.037 1.207 -0.994 0.045 C11 GFK 5 GFK C7 C6 C 0 1 Y N N -2.682 -27.807 4.237 -6.068 0.679 -0.304 C7 GFK 6 GFK C8 C7 C 0 1 Y N N -1.293 -27.971 4.378 -7.426 0.984 -0.362 C8 GFK 7 GFK C9 C8 C 0 1 Y N N -6.577 -27.258 4.800 -2.136 0.222 -0.475 C9 GFK 8 GFK C10 C9 C 0 1 Y N N -8.751 -27.253 4.657 -0.092 -0.321 -0.317 C10 GFK 9 GFK C12 C10 C 0 1 N N N -10.631 -28.711 4.469 2.137 0.019 0.717 C12 GFK 10 GFK C13 C11 C 0 1 N N N -12.107 -28.625 4.088 3.442 -0.678 1.115 C13 GFK 11 GFK N1 N1 N 0 1 Y N N -4.757 -27.682 3.073 -4.287 -0.547 0.429 N1 GFK 12 GFK N2 N2 N 0 1 Y N N -7.122 -26.903 5.956 -1.415 1.027 -1.213 N2 GFK 13 GFK C3 C12 C 0 1 Y N N -1.264 -28.301 1.986 -7.889 -0.828 1.144 C3 GFK 14 GFK N3 N3 N 0 1 Y N N -7.615 -27.472 3.994 -1.284 -0.652 0.111 N3 GFK 15 GFK C1 C13 C 0 1 N N N 1.363 -29.511 2.543 -10.540 -0.288 1.077 C1 GFK 16 GFK O1 O1 O 0 1 N N N 0.730 -28.387 3.159 -9.659 0.530 0.303 O1 GFK 17 GFK C2 C14 C 0 1 Y N N -0.606 -28.225 3.195 -8.334 0.233 0.358 C2 GFK 18 GFK S1 S1 S 0 1 Y N N -3.852 -27.472 5.433 -4.674 1.423 -1.085 S1 GFK 19 GFK O2 O2 O 0 1 Y N N -8.539 -26.903 5.819 -0.242 0.727 -1.133 O2 GFK 20 GFK N4 N4 N 0 1 N N N -12.240 -28.203 2.648 4.014 -1.324 -0.075 N4 GFK 21 GFK C15 C15 C 0 1 N N N -9.921 -27.396 2.545 1.871 -1.535 -1.224 C15 GFK 22 GFK C16 C16 C 0 1 N N N -13.386 -28.523 1.939 5.285 -1.075 -0.448 C16 GFK 23 GFK O3 O3 O 0 1 N N N -13.487 -28.051 0.814 5.745 -1.615 -1.431 O3 GFK 24 GFK C17 C17 C 0 1 N N N -14.491 -29.328 2.470 6.133 -0.124 0.356 C17 GFK 25 GFK C18 C18 C 0 1 N N N -15.420 -29.584 1.179 7.522 -0.020 -0.277 C18 GFK 26 GFK C19 C19 C 0 1 N N N -16.650 -30.211 1.713 8.384 0.946 0.539 C19 GFK 27 GFK F1 F1 F 0 1 N N N -16.844 -29.371 2.697 7.782 2.208 0.555 F1 GFK 28 GFK F2 F2 F 0 1 N N N -16.454 -31.474 2.153 8.504 0.469 1.849 F2 GFK 29 GFK F3 F3 F 0 1 N N N -17.662 -30.090 0.888 9.654 1.041 -0.040 F3 GFK 30 GFK H1 H1 H 0 1 N N N -3.128 -28.254 0.954 -6.241 -1.968 1.820 H1 GFK 31 GFK H2 H2 H 0 1 N N N -11.690 -26.305 2.034 3.700 -2.549 -1.755 H2 GFK 32 GFK H3 H3 H 0 1 N N N -11.276 -27.640 0.906 2.948 -3.129 -0.246 H3 GFK 33 GFK H4 H4 H 0 1 N N N -10.699 -26.596 4.350 1.010 -1.818 0.731 H4 GFK 34 GFK H5 H5 H 0 1 N N N -0.796 -27.905 5.334 -7.769 1.808 -0.970 H5 GFK 35 GFK H6 H6 H 0 1 N N N -10.147 -29.550 3.948 2.354 0.830 0.023 H6 GFK 36 GFK H7 H7 H 0 1 N N N -10.521 -28.842 5.556 1.653 0.421 1.607 H7 GFK 37 GFK H8 H8 H 0 1 N N N -12.608 -27.887 4.732 4.145 0.059 1.503 H8 GFK 38 GFK H9 H9 H 0 1 N N N -12.577 -29.610 4.224 3.239 -1.428 1.879 H9 GFK 39 GFK H10 H10 H 0 1 N N N -0.698 -28.481 1.084 -8.602 -1.413 1.706 H10 GFK 40 GFK H11 H11 H 0 1 N N N 2.455 -29.418 2.643 -10.458 -1.323 0.747 H11 GFK 41 GFK H12 H12 H 0 1 N N N 1.028 -30.436 3.035 -10.268 -0.219 2.130 H12 GFK 42 GFK H13 H13 H 0 1 N N N 1.094 -29.545 1.477 -11.565 0.056 0.943 H13 GFK 43 GFK H14 H14 H 0 1 N N N -9.411 -28.307 2.199 2.091 -0.709 -1.900 H14 GFK 44 GFK H15 H15 H 0 1 N N N -9.349 -26.512 2.226 1.199 -2.239 -1.714 H15 GFK 45 GFK H16 H16 H 0 1 N N N -15.041 -28.778 3.248 5.665 0.860 0.369 H16 GFK 46 GFK H17 H17 H 0 1 N N N -14.122 -30.278 2.884 6.227 -0.495 1.377 H17 GFK 47 GFK H18 H18 H 0 1 N N N -14.919 -30.258 0.469 7.991 -1.003 -0.290 H18 GFK 48 GFK H19 H19 H 0 1 N N N -15.656 -28.634 0.678 7.429 0.351 -1.298 H19 GFK 49 # 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 GFK O3 C16 DOUB N N 1 GFK F3 C19 SING N N 2 GFK C18 C19 SING N N 3 GFK C18 C17 SING N N 4 GFK C19 F2 SING N N 5 GFK C19 F1 SING N N 6 GFK C4 C3 DOUB Y N 7 GFK C4 C5 SING Y N 8 GFK C16 C17 SING N N 9 GFK C16 N4 SING N N 10 GFK C14 C15 SING N N 11 GFK C14 N4 SING N N 12 GFK C3 C2 SING Y N 13 GFK C1 O1 SING N N 14 GFK C15 C11 SING N N 15 GFK N4 C13 SING N N 16 GFK C5 N1 SING Y N 17 GFK C5 C7 DOUB Y N 18 GFK N1 C6 DOUB Y N 19 GFK O1 C2 SING N N 20 GFK C2 C8 DOUB Y N 21 GFK N3 C10 DOUB Y N 22 GFK N3 C9 SING Y N 23 GFK C11 C12 SING N N 24 GFK C11 C10 SING N N 25 GFK C13 C12 SING N N 26 GFK C7 C8 SING Y N 27 GFK C7 S1 SING Y N 28 GFK C6 C9 SING N N 29 GFK C6 S1 SING Y N 30 GFK C10 O2 SING Y N 31 GFK C9 N2 DOUB Y N 32 GFK O2 N2 SING Y N 33 GFK C4 H1 SING N N 34 GFK C14 H2 SING N N 35 GFK C14 H3 SING N N 36 GFK C11 H4 SING N N 37 GFK C8 H5 SING N N 38 GFK C12 H6 SING N N 39 GFK C12 H7 SING N N 40 GFK C13 H8 SING N N 41 GFK C13 H9 SING N N 42 GFK C3 H10 SING N N 43 GFK C1 H11 SING N N 44 GFK C1 H12 SING N N 45 GFK C1 H13 SING N N 46 GFK C15 H14 SING N N 47 GFK C15 H15 SING N N 48 GFK C17 H16 SING N N 49 GFK C17 H17 SING N N 50 GFK C18 H18 SING N N 51 GFK C18 H19 SING N N 52 # 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 GFK InChI InChI 1.03 "InChI=1S/C19H19F3N4O3S/c1-28-12-2-3-13-14(10-12)30-18(23-13)16-24-17(29-25-16)11-5-8-26(9-6-11)15(27)4-7-19(20,21)22/h2-3,10-11H,4-9H2,1H3" GFK InChIKey InChI 1.03 MDFQKZXRTVTODM-UHFFFAOYSA-N GFK SMILES_CANONICAL CACTVS 3.385 "COc1ccc2nc(sc2c1)c3noc(n3)C4CCN(CC4)C(=O)CCC(F)(F)F" GFK SMILES CACTVS 3.385 "COc1ccc2nc(sc2c1)c3noc(n3)C4CCN(CC4)C(=O)CCC(F)(F)F" GFK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(c1)sc(n2)c3nc(on3)C4CCN(CC4)C(=O)CCC(F)(F)F" GFK SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(c1)sc(n2)c3nc(on3)C4CCN(CC4)C(=O)CCC(F)(F)F" # 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 GFK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4,4,4-tris(fluoranyl)-1-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-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 GFK "Create component" 2018-09-17 EBI GFK "Initial release" 2018-12-26 RCSB #