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 
# 
