data_69Y # _chem_comp.id 69Y _chem_comp.name "4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 F3 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-23 _chem_comp.pdbx_modified_date 2017-04-21 _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 340.340 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 69Y _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 5ICJ _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 69Y C1 C1 C 0 1 N N N -19.399 -6.485 -5.980 3.663 0.030 0.395 C1 69Y 1 69Y C2 C2 C 0 1 Y N N -20.840 -6.707 -6.334 5.085 0.242 0.061 C2 69Y 2 69Y C5 C3 C 0 1 Y N N -23.530 -7.085 -6.999 7.753 0.640 -0.567 C5 69Y 3 69Y C6 C4 C 0 1 Y N N -21.825 -6.685 -5.355 6.055 -0.651 0.522 C6 69Y 4 69Y C11 C5 C 0 1 N N N -13.295 -4.324 -6.186 -2.623 -0.893 -0.535 C11 69Y 5 69Y C12 C6 C 0 1 N N N -13.013 -2.896 -6.546 -3.704 -0.069 0.114 C12 69Y 6 69Y C13 C7 C 0 1 N N N -11.512 -2.658 -6.597 -5.020 -0.268 -0.640 C13 69Y 7 69Y C14 C8 C 0 1 N N N -11.140 -1.168 -6.683 -6.118 0.569 0.019 C14 69Y 8 69Y C15 C9 C 0 1 N N N -15.688 -3.683 -6.093 -0.307 -1.674 -0.660 C15 69Y 9 69Y C16 C10 C 0 1 N N N -16.920 -4.335 -6.704 0.869 -0.749 -0.998 C16 69Y 10 69Y O1 O1 O 0 1 N N N -12.369 -5.143 -6.129 -2.879 -1.574 -1.506 O1 69Y 11 69Y F2 F1 F 0 1 N N N -9.825 -1.137 -6.834 -7.321 0.387 -0.671 F2 69Y 12 69Y F1 F2 F 0 1 N N N -11.750 -0.508 -7.676 -6.277 0.165 1.349 F1 69Y 13 69Y F F3 F 0 1 N N N -11.449 -0.561 -5.558 -5.759 1.921 -0.018 F 69Y 14 69Y N1 N1 N 0 1 N N N -14.574 -4.614 -5.897 -1.371 -0.875 -0.037 N1 69Y 15 69Y C10 C11 C 0 1 N N N -14.923 -5.885 -5.270 -1.046 -0.055 1.138 C10 69Y 16 69Y C9 C12 C 0 1 N N N -15.957 -6.560 -6.167 0.134 0.859 0.789 C9 69Y 17 69Y C C13 C 0 1 N N N -17.211 -5.724 -6.189 1.283 0.019 0.249 C 69Y 18 69Y C8 C14 C 0 1 N N N -18.290 -6.428 -7.003 2.506 0.911 -0.040 C8 69Y 19 69Y N N2 N 0 1 N N N -18.928 -6.229 -4.833 3.189 -0.941 1.103 N 69Y 20 69Y O O2 O 0 1 N N N -17.827 -5.613 -4.910 1.783 -0.873 1.257 O 69Y 21 69Y C7 C15 C 0 1 Y N N -23.171 -6.879 -5.674 7.382 -0.447 0.206 C7 69Y 22 69Y C4 C16 C 0 1 Y N N -22.541 -7.092 -7.971 6.797 1.525 -1.031 C4 69Y 23 69Y C3 C17 C 0 1 Y N N -21.202 -6.896 -7.659 5.466 1.333 -0.722 C3 69Y 24 69Y H1 H1 H 0 1 N N N -24.565 -7.238 -7.269 8.794 0.795 -0.811 H1 69Y 25 69Y H2 H2 H 0 1 N N N -21.544 -6.514 -4.326 5.766 -1.499 1.125 H2 69Y 26 69Y H3 H3 H 0 1 N N N -13.461 -2.235 -5.790 -3.828 -0.383 1.150 H3 69Y 27 69Y H4 H4 H 0 1 N N N -13.450 -2.676 -7.531 -3.425 0.985 0.085 H4 69Y 28 69Y H5 H5 H 0 1 N N N -11.106 -3.172 -7.481 -4.896 0.047 -1.677 H5 69Y 29 69Y H6 H6 H 0 1 N N N -11.060 -3.080 -5.687 -5.300 -1.321 -0.611 H6 69Y 30 69Y H7 H7 H 0 1 N N N -15.354 -2.875 -6.760 -0.683 -2.135 -1.573 H7 69Y 31 69Y H8 H8 H 0 1 N N N -15.965 -3.260 -5.116 0.022 -2.449 0.032 H8 69Y 32 69Y H9 H9 H 0 1 N N N -16.773 -4.395 -7.792 1.709 -1.345 -1.354 H9 69Y 33 69Y H10 H10 H 0 1 N N N -17.790 -3.698 -6.486 0.567 -0.047 -1.775 H10 69Y 34 69Y H11 H11 H 0 1 N N N -15.348 -5.709 -4.271 -1.910 0.552 1.411 H11 69Y 35 69Y H12 H12 H 0 1 N N N -14.029 -6.520 -5.181 -0.776 -0.702 1.972 H12 69Y 36 69Y H13 H13 H 0 1 N N N -16.188 -7.561 -5.774 -0.176 1.580 0.032 H13 69Y 37 69Y H14 H14 H 0 1 N N N -15.557 -6.650 -7.188 0.461 1.389 1.684 H14 69Y 38 69Y H15 H15 H 0 1 N N N -18.581 -5.842 -7.887 2.469 1.824 0.555 H15 69Y 39 69Y H16 H16 H 0 1 N N N -17.973 -7.433 -7.317 2.574 1.143 -1.103 H16 69Y 40 69Y H17 H17 H 0 1 N N N -23.923 -6.869 -4.899 8.133 -1.137 0.562 H17 69Y 41 69Y H18 H18 H 0 1 N N N -22.820 -7.255 -9.001 7.093 2.369 -1.637 H18 69Y 42 69Y H19 H19 H 0 1 N N N -20.453 -6.891 -8.437 4.721 2.025 -1.086 H19 69Y 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 69Y C4 C3 DOUB Y N 1 69Y C4 C5 SING Y N 2 69Y F1 C14 SING N N 3 69Y C3 C2 SING Y N 4 69Y C8 C SING N N 5 69Y C8 C1 SING N N 6 69Y C5 C7 DOUB Y N 7 69Y F2 C14 SING N N 8 69Y C16 C SING N N 9 69Y C16 C15 SING N N 10 69Y C14 C13 SING N N 11 69Y C14 F SING N N 12 69Y C13 C12 SING N N 13 69Y C12 C11 SING N N 14 69Y C2 C1 SING N N 15 69Y C2 C6 DOUB Y N 16 69Y C C9 SING N N 17 69Y C O SING N N 18 69Y C11 O1 DOUB N N 19 69Y C11 N1 SING N N 20 69Y C9 C10 SING N N 21 69Y C15 N1 SING N N 22 69Y C1 N DOUB N N 23 69Y N1 C10 SING N N 24 69Y C7 C6 SING Y N 25 69Y O N SING N N 26 69Y C5 H1 SING N N 27 69Y C6 H2 SING N N 28 69Y C12 H3 SING N N 29 69Y C12 H4 SING N N 30 69Y C13 H5 SING N N 31 69Y C13 H6 SING N N 32 69Y C15 H7 SING N N 33 69Y C15 H8 SING N N 34 69Y C16 H9 SING N N 35 69Y C16 H10 SING N N 36 69Y C10 H11 SING N N 37 69Y C10 H12 SING N N 38 69Y C9 H13 SING N N 39 69Y C9 H14 SING N N 40 69Y C8 H15 SING N N 41 69Y C8 H16 SING N N 42 69Y C7 H17 SING N N 43 69Y C4 H18 SING N N 44 69Y C3 H19 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 69Y SMILES ACDLabs 12.01 "C2(=NOC1(CCN(C(=O)CCC(F)(F)F)CC1)C2)c3ccccc3" 69Y InChI InChI 1.03 "InChI=1S/C17H19F3N2O2/c18-17(19,20)7-6-15(23)22-10-8-16(9-11-22)12-14(21-24-16)13-4-2-1-3-5-13/h1-5H,6-12H2" 69Y InChIKey InChI 1.03 IBVDSAFESRHIBV-UHFFFAOYSA-N 69Y SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)CCC(=O)N1CCC2(CC1)CC(=NO2)c3ccccc3" 69Y SMILES CACTVS 3.385 "FC(F)(F)CCC(=O)N1CCC2(CC1)CC(=NO2)c3ccccc3" 69Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)C2=NOC3(C2)CCN(CC3)C(=O)CCC(F)(F)F" 69Y SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)C2=NOC3(C2)CCN(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 69Y "SYSTEMATIC NAME" ACDLabs 12.01 "4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butan-1-one" 69Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4,4,4-tris(fluoranyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-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 69Y "Create component" 2016-02-23 EBI 69Y "Initial release" 2017-04-26 RCSB #