data_GH5 # _chem_comp.id GH5 _chem_comp.name "4,4,4-tris(fluoranyl)-1-[4-(3-phenyl-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 "C17 H18 F3 N3 O2" _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 353.339 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GH5 _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 6HNZ _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 GH5 C4 C1 C 0 1 N N N -13.669 -28.958 1.943 -3.254 1.157 -0.264 C4 GH5 1 GH5 C14 C2 C 0 1 Y N N -2.963 -28.431 5.342 7.743 -1.273 -0.632 C14 GH5 2 GH5 C5 C3 C 0 1 N N N -12.362 -28.909 4.090 -1.497 0.380 1.253 C5 GH5 3 GH5 C6 C4 C 0 1 N N N -10.908 -28.940 4.563 -0.181 -0.238 0.771 C6 GH5 4 GH5 C11 C5 C 0 1 Y N N -6.643 -27.852 4.805 4.144 -0.257 -0.237 C11 GH5 5 GH5 C7 C6 C 0 1 N N N -10.180 -27.759 4.047 0.792 0.879 0.389 C7 GH5 6 GH5 C8 C7 C 0 1 N N N -10.111 -27.852 2.519 0.199 1.706 -0.755 C8 GH5 7 GH5 C9 C8 C 0 1 N N N -11.523 -27.663 2.007 -1.113 2.345 -0.290 C9 GH5 8 GH5 C10 C9 C 0 1 Y N N -8.822 -27.759 4.604 2.100 0.276 -0.054 C10 GH5 9 GH5 C12 C10 C 0 1 Y N N -5.180 -27.964 4.523 5.608 -0.365 -0.015 C12 GH5 10 GH5 C13 C11 C 0 1 Y N N -4.321 -28.246 5.569 6.382 -1.176 -0.842 C13 GH5 11 GH5 N1 N1 N 0 1 N N N -12.474 -28.575 2.625 -2.001 1.289 0.215 N1 GH5 12 GH5 N2 N2 N 0 1 Y N N -7.250 -27.762 5.984 3.453 -0.864 -1.166 N2 GH5 13 GH5 C3 C12 C 0 1 N N N -14.800 -29.776 2.510 -4.152 0.069 0.264 C3 GH5 14 GH5 N3 N3 N 0 1 Y N N -7.667 -27.864 3.931 3.275 0.483 0.488 N3 GH5 15 GH5 F1 F1 F 0 1 N N N -17.327 -29.746 2.738 -5.833 -2.213 -0.145 F1 GH5 16 GH5 C1 C13 C 0 1 N N N -17.004 -30.522 1.761 -6.420 -0.965 0.094 C1 GH5 17 GH5 F2 F2 F 0 1 N N N -17.964 -30.490 0.895 -7.660 -0.901 -0.551 F2 GH5 18 GH5 F3 F3 F 0 1 N N N -16.799 -31.765 2.206 -6.602 -0.793 1.471 F3 GH5 19 GH5 C2 C14 C 0 1 N N N -15.734 -29.995 1.239 -5.508 0.139 -0.442 C2 GH5 20 GH5 O1 O1 O 0 1 N N N -13.850 -28.498 0.819 -3.659 1.918 -1.118 O1 GH5 21 GH5 O2 O2 O 0 1 Y N N -8.592 -27.680 5.829 2.281 -0.564 -1.077 O2 GH5 22 GH5 C15 C15 C 0 1 Y N N -2.453 -28.305 4.067 8.337 -0.571 0.402 C15 GH5 23 GH5 C16 C16 C 0 1 Y N N -3.308 -28.084 3.014 7.572 0.231 1.229 C16 GH5 24 GH5 C17 C17 C 0 1 Y N N -4.667 -27.907 3.257 6.210 0.335 1.028 C17 GH5 25 GH5 H1 H1 H 0 1 N N N -2.306 -28.674 6.164 8.344 -1.901 -1.272 H1 GH5 26 GH5 H2 H2 H 0 1 N N N -12.908 -28.150 4.670 -2.227 -0.410 1.433 H2 GH5 27 GH5 H3 H3 H 0 1 N N N -12.813 -29.897 4.264 -1.325 0.934 2.176 H3 GH5 28 GH5 H4 H4 H 0 1 N N N -10.424 -29.856 4.193 0.252 -0.840 1.570 H4 GH5 29 GH5 H5 H5 H 0 1 N N N -10.883 -28.931 5.663 -0.371 -0.868 -0.097 H5 GH5 30 GH5 H6 H6 H 0 1 N N N -10.708 -26.837 4.332 0.963 1.523 1.252 H6 GH5 31 GH5 H7 H7 H 0 1 N N N -9.727 -28.837 2.216 0.903 2.487 -1.042 H7 GH5 32 GH5 H8 H8 H 0 1 N N N -9.455 -27.064 2.121 0.005 1.057 -1.609 H8 GH5 33 GH5 H9 H9 H 0 1 N N N -11.838 -26.630 2.218 -0.909 3.062 0.505 H9 GH5 34 GH5 H10 H10 H 0 1 N N N -11.528 -27.833 0.920 -1.589 2.853 -1.129 H10 GH5 35 GH5 H11 H11 H 0 1 N N N -4.710 -28.323 6.574 5.919 -1.727 -1.647 H11 GH5 36 GH5 H12 H12 H 0 1 N N N -15.329 -29.227 3.303 -3.695 -0.902 0.077 H12 GH5 37 GH5 H13 H13 H 0 1 N N N -14.437 -30.735 2.907 -4.294 0.204 1.337 H13 GH5 38 GH5 H14 H14 H 0 1 N N N -15.276 -30.716 0.547 -5.965 1.111 -0.255 H14 GH5 39 GH5 H15 H15 H 0 1 N N N -15.901 -29.041 0.717 -5.366 0.005 -1.515 H15 GH5 40 GH5 H16 H16 H 0 1 N N N -1.389 -28.379 3.897 9.402 -0.650 0.563 H16 GH5 41 GH5 H17 H17 H 0 1 N N N -2.928 -28.048 2.004 8.040 0.774 2.037 H17 GH5 42 GH5 H18 H18 H 0 1 N N N -5.332 -27.720 2.426 5.614 0.962 1.674 H18 GH5 43 # 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 GH5 O1 C4 DOUB N N 1 GH5 F2 C1 SING N N 2 GH5 C2 C1 SING N N 3 GH5 C2 C3 SING N N 4 GH5 C1 F3 SING N N 5 GH5 C1 F1 SING N N 6 GH5 C4 C3 SING N N 7 GH5 C4 N1 SING N N 8 GH5 C9 C8 SING N N 9 GH5 C9 N1 SING N N 10 GH5 C8 C7 SING N N 11 GH5 N1 C5 SING N N 12 GH5 C16 C17 DOUB Y N 13 GH5 C16 C15 SING Y N 14 GH5 C17 C12 SING Y N 15 GH5 N3 C10 DOUB Y N 16 GH5 N3 C11 SING Y N 17 GH5 C7 C6 SING N N 18 GH5 C7 C10 SING N N 19 GH5 C15 C14 DOUB Y N 20 GH5 C5 C6 SING N N 21 GH5 C12 C11 SING N N 22 GH5 C12 C13 DOUB Y N 23 GH5 C10 O2 SING Y N 24 GH5 C11 N2 DOUB Y N 25 GH5 C14 C13 SING Y N 26 GH5 O2 N2 SING Y N 27 GH5 C14 H1 SING N N 28 GH5 C5 H2 SING N N 29 GH5 C5 H3 SING N N 30 GH5 C6 H4 SING N N 31 GH5 C6 H5 SING N N 32 GH5 C7 H6 SING N N 33 GH5 C8 H7 SING N N 34 GH5 C8 H8 SING N N 35 GH5 C9 H9 SING N N 36 GH5 C9 H10 SING N N 37 GH5 C13 H11 SING N N 38 GH5 C3 H12 SING N N 39 GH5 C3 H13 SING N N 40 GH5 C2 H14 SING N N 41 GH5 C2 H15 SING N N 42 GH5 C15 H16 SING N N 43 GH5 C16 H17 SING N N 44 GH5 C17 H18 SING N N 45 # 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 GH5 InChI InChI 1.03 "InChI=1S/C17H18F3N3O2/c18-17(19,20)9-6-14(24)23-10-7-13(8-11-23)16-21-15(22-25-16)12-4-2-1-3-5-12/h1-5,13H,6-11H2" GH5 InChIKey InChI 1.03 ROEPMLPFAFHQCH-UHFFFAOYSA-N GH5 SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)CCC(=O)N1CCC(CC1)c2onc(n2)c3ccccc3" GH5 SMILES CACTVS 3.385 "FC(F)(F)CCC(=O)N1CCC(CC1)c2onc(n2)c3ccccc3" GH5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2nc(on2)C3CCN(CC3)C(=O)CCC(F)(F)F" GH5 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2nc(on2)C3CCN(CC3)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 GH5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4,4,4-tris(fluoranyl)-1-[4-(3-phenyl-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 GH5 "Create component" 2018-09-17 RCSB GH5 "Initial release" 2018-12-26 RCSB #