data_GNZ # _chem_comp.id GNZ _chem_comp.name "(1~{S},5~{R})-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 F3 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-29 _chem_comp.pdbx_modified_date 2019-02-22 _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 297.315 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GNZ _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 6HS2 _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 GNZ C4 C1 C 0 1 N N N 21.106 16.753 14.578 3.460 -0.784 1.498 C4 GNZ 1 GNZ C14 C2 C 0 1 N N N 28.616 14.158 10.757 -4.804 -0.359 0.169 C14 GNZ 2 GNZ C5 C3 C 0 1 N N S 19.969 16.004 12.073 3.489 0.545 -1.089 C5 GNZ 3 GNZ C6 C4 C 0 1 N N N 20.360 17.475 12.175 3.091 -0.942 -1.068 C6 GNZ 4 GNZ C11 C5 C 0 1 Y N N 25.635 14.158 13.065 -1.616 1.662 0.264 C11 GNZ 5 GNZ C7 C6 C 0 1 N N N 20.497 17.778 13.651 3.644 -1.551 0.204 C7 GNZ 6 GNZ C8 C7 C 0 1 N N N 22.378 15.284 12.212 1.546 0.748 0.368 C8 GNZ 7 GNZ C9 C8 C 0 1 N N N 23.202 14.133 12.731 0.652 1.316 -0.735 C9 GNZ 8 GNZ C10 C9 C 0 1 Y N N 24.592 14.153 12.186 -0.772 0.881 -0.502 C10 GNZ 9 GNZ C12 C10 C 0 1 Y N N 26.926 14.168 12.597 -2.921 1.260 0.483 C12 GNZ 10 GNZ C13 C11 C 0 1 Y N N 27.192 14.161 11.234 -3.382 0.080 -0.070 C13 GNZ 11 GNZ N1 N1 N 0 1 N N N 20.968 15.136 12.689 2.934 1.172 0.141 N1 GNZ 12 GNZ C3 C12 C 0 1 N N N 18.696 15.789 12.905 5.021 0.632 -0.907 C3 GNZ 13 GNZ C1 C13 C 0 1 N N R 20.700 15.359 14.127 3.823 0.688 1.229 C1 GNZ 14 GNZ C2 C14 C 0 1 N N N 19.185 15.292 14.258 5.240 0.724 0.617 C2 GNZ 15 GNZ O1 O1 O 0 1 N N N 20.065 18.852 14.136 4.215 -2.615 0.187 O1 GNZ 16 GNZ F1 F1 F 0 1 N N N 28.855 13.334 9.737 -5.234 0.112 1.414 F1 GNZ 17 GNZ F2 F2 F 0 1 N N N 29.372 13.789 11.779 -5.627 0.160 -0.836 F2 GNZ 18 GNZ F3 F3 F 0 1 N N N 28.848 15.396 10.388 -4.870 -1.756 0.150 F3 GNZ 19 GNZ C15 C15 C 0 1 Y N N 26.141 14.133 10.348 -2.539 -0.698 -0.841 C15 GNZ 20 GNZ C16 C16 C 0 1 Y N N 24.843 14.131 10.833 -1.233 -0.299 -1.055 C16 GNZ 21 GNZ H1 H1 H 0 1 N N N 22.202 16.842 14.554 2.423 -0.855 1.825 H1 GNZ 22 GNZ H2 H2 H 0 1 N N N 20.747 16.926 15.603 4.118 -1.192 2.266 H2 GNZ 23 GNZ H3 H3 H 0 1 N N N 19.790 15.727 11.024 3.147 1.046 -1.995 H3 GNZ 24 GNZ H4 H4 H 0 1 N N N 21.316 17.651 11.660 2.005 -1.033 -1.079 H4 GNZ 25 GNZ H5 H5 H 0 1 N N N 19.580 18.108 11.727 3.514 -1.449 -1.936 H5 GNZ 26 GNZ H6 H6 H 0 1 N N N 25.446 14.154 14.128 -1.256 2.584 0.697 H6 GNZ 27 GNZ H7 H7 H 0 1 N N N 22.396 15.283 11.112 1.207 1.117 1.336 H7 GNZ 28 GNZ H8 H8 H 0 1 N N N 22.794 16.232 12.584 1.492 -0.340 0.355 H8 GNZ 29 GNZ H9 H9 H 0 1 N N N 22.719 13.189 12.438 0.706 2.405 -0.722 H9 GNZ 30 GNZ H10 H10 H 0 1 N N N 23.249 14.196 13.828 0.991 0.948 -1.704 H10 GNZ 31 GNZ H11 H11 H 0 1 N N N 27.746 14.182 13.299 -3.579 1.867 1.086 H11 GNZ 32 GNZ H13 H13 H 0 1 N N N 18.144 16.734 13.017 5.501 -0.263 -1.303 H13 GNZ 33 GNZ H14 H14 H 0 1 N N N 18.046 15.039 12.430 5.411 1.522 -1.401 H14 GNZ 34 GNZ H15 H15 H 0 1 N N N 21.181 14.590 14.750 3.740 1.299 2.128 H15 GNZ 35 GNZ H16 H16 H 0 1 N N N 18.830 15.944 15.070 5.826 -0.126 0.967 H16 GNZ 36 GNZ H17 H17 H 0 1 N N N 18.850 14.261 14.444 5.739 1.659 0.872 H17 GNZ 37 GNZ H18 H18 H 0 1 N N N 26.325 14.113 9.284 -2.899 -1.620 -1.273 H18 GNZ 38 GNZ H19 H19 H 0 1 N N N 24.016 14.112 10.139 -0.574 -0.907 -1.658 H19 GNZ 39 # # 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 GNZ F1 C14 SING N N 1 GNZ C15 C16 DOUB Y N 2 GNZ C15 C13 SING Y N 3 GNZ F3 C14 SING N N 4 GNZ C14 C13 SING N N 5 GNZ C14 F2 SING N N 6 GNZ C16 C10 SING Y N 7 GNZ C13 C12 DOUB Y N 8 GNZ C5 C6 SING N N 9 GNZ C5 N1 SING N N 10 GNZ C5 C3 SING N N 11 GNZ C6 C7 SING N N 12 GNZ C10 C9 SING N N 13 GNZ C10 C11 DOUB Y N 14 GNZ C8 N1 SING N N 15 GNZ C8 C9 SING N N 16 GNZ C12 C11 SING Y N 17 GNZ N1 C1 SING N N 18 GNZ C3 C2 SING N N 19 GNZ C7 O1 DOUB N N 20 GNZ C7 C4 SING N N 21 GNZ C1 C2 SING N N 22 GNZ C1 C4 SING N N 23 GNZ C4 H1 SING N N 24 GNZ C4 H2 SING N N 25 GNZ C5 H3 SING N N 26 GNZ C6 H4 SING N N 27 GNZ C6 H5 SING N N 28 GNZ C11 H6 SING N N 29 GNZ C8 H7 SING N N 30 GNZ C8 H8 SING N N 31 GNZ C9 H9 SING N N 32 GNZ C9 H10 SING N N 33 GNZ C12 H11 SING N N 34 GNZ C3 H13 SING N N 35 GNZ C3 H14 SING N N 36 GNZ C1 H15 SING N N 37 GNZ C2 H16 SING N N 38 GNZ C2 H17 SING N N 39 GNZ C15 H18 SING N N 40 GNZ C16 H19 SING N N 41 # # 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 GNZ InChI InChI 1.03 "InChI=1S/C16H18F3NO/c17-16(18,19)12-3-1-11(2-4-12)7-8-20-13-5-6-14(20)10-15(21)9-13/h1-4,13-14H,5-10H2/t13-,14+" GNZ InChIKey InChI 1.03 AOEXBMYHDDUFNM-OKILXGFUSA-N GNZ SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1ccc(CCN2[C@H]3CC[C@@H]2CC(=O)C3)cc1" GNZ SMILES CACTVS 3.385 "FC(F)(F)c1ccc(CCN2[CH]3CC[CH]2CC(=O)C3)cc1" GNZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CCN2[C@@H]3CC[C@H]2CC(=O)C3)C(F)(F)F" GNZ SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CCN2C3CCC2CC(=O)C3)C(F)(F)F" # _pdbx_chem_comp_identifier.comp_id GNZ _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 "(1~{S},5~{R})-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-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 GNZ "Create component" 2018-09-29 EBI GNZ "Initial release" 2019-02-27 RCSB ##