data_YPQ
# 
_chem_comp.id                                    YPQ 
_chem_comp.name                                  "4,4,4-tris(fluoranyl)-1-[3-(trifluoromethyl)-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                               "C12 H14 F6 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-08 
_chem_comp.pdbx_modified_date                    2025-10-24 
_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                        332.242 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YPQ 
_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        8RCX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
YPQ F1  F1  F 0 1 N N N N N N 36.589 -28.799 0.268  -5.521 1.272  -1.292 F1  YPQ 1  
YPQ C1  C1  C 0 1 N N N N N N 36.056 -28.346 -0.865 -5.534 0.901  0.056  C1  YPQ 2  
YPQ F2  F2  F 0 1 N N N N N N 37.037 -27.655 -1.458 -5.050 1.957  0.836  F2  YPQ 3  
YPQ F3  F3  F 0 1 N N N N N N 35.772 -29.401 -1.662 -6.844 0.599  0.444  F3  YPQ 4  
YPQ C2  C2  C 0 1 N N N N N N 34.862 -27.542 -0.588 -4.647 -0.329 0.256  C2  YPQ 5  
YPQ C3  C3  C 0 1 N N N N N N 34.205 -26.930 -1.813 -3.214 0.002  -0.168 C3  YPQ 6  
YPQ C4  C4  C 0 1 N N N N N N 32.895 -26.230 -1.582 -2.340 -1.210 0.028  C4  YPQ 7  
YPQ O1  O1  O 0 1 N N N N N N 32.469 -26.074 -0.435 -2.815 -2.237 0.464  O1  YPQ 8  
YPQ N1  N1  N 0 1 N N N N N N 32.199 -25.799 -2.659 -1.029 -1.152 -0.281 N1  YPQ 9  
YPQ C5  C5  C 0 1 N N N N N N 30.887 -25.157 -2.534 -0.165 -2.326 -0.095 C5  YPQ 10 
YPQ C6  C6  C 0 1 N N N N N N 29.863 -25.972 -3.259 1.030  -1.923 0.777  C6  YPQ 11 
YPQ C7  C7  C 0 1 N N N N N N 30.213 -26.232 -4.701 1.714  -0.705 0.171  C7  YPQ 12 
YPQ C8  C8  C 0 1 N N N N N N 29.182 -27.202 -5.366 2.957  -0.319 0.996  C8  YPQ 13 
YPQ C9  C9  C 0 1 N N N N N N 28.314 -26.281 -6.117 3.947  0.087  -0.081 C9  YPQ 14 
YPQ N2  N2  N 0 1 N N N N N N 28.900 -25.095 -6.098 3.511  -0.327 -1.208 N2  YPQ 15 
YPQ O2  O2  O 0 1 N N N N N N 30.091 -24.940 -5.327 2.281  -1.020 -1.109 O2  YPQ 16 
YPQ C10 C10 C 0 1 N N N N N N 27.039 -26.722 -6.770 5.228  0.849  0.142  C10 YPQ 17 
YPQ F4  F4  F 0 1 N N N N N N 25.987 -26.900 -5.962 5.877  1.039  -1.083 F4  YPQ 18 
YPQ F5  F5  F 0 1 N N N N N N 27.109 -27.922 -7.313 4.937  2.093  0.712  F5  YPQ 19 
YPQ F6  F6  F 0 1 N N N N N N 26.534 -25.820 -7.600 6.059  0.124  1.003  F6  YPQ 20 
YPQ C11 C11 C 0 1 N N N N N N 31.627 -26.749 -4.853 0.757  0.474  0.066  C11 YPQ 21 
YPQ C12 C12 C 0 1 N N N N N N 32.583 -25.890 -4.075 -0.441 0.084  -0.815 C12 YPQ 22 
YPQ H1  H1  H 0 1 N N N N N N 34.123 -28.188 -0.091 -4.657 -0.618 1.306  H1  YPQ 23 
YPQ H2  H2  H 0 1 N N N N N N 35.150 -26.725 0.090  -5.024 -1.152 -0.352 H2  YPQ 24 
YPQ H3  H3  H 0 1 N N N N N N 34.906 -26.198 -2.240 -3.204 0.291  -1.219 H3  YPQ 25 
YPQ H4  H4  H 0 1 N N N N N N 34.031 -27.737 -2.539 -2.837 0.825  0.439  H4  YPQ 26 
YPQ H6  H5  H 0 1 N N N N N N 30.613 -25.085 -1.471 -0.726 -3.119 0.398  H6  YPQ 27 
YPQ H5  H6  H 0 1 N N N N N N 30.929 -24.148 -2.971 0.191  -2.675 -1.064 H5  YPQ 28 
YPQ H7  H7  H 0 1 N N N N N N 29.761 -26.939 -2.746 0.682  -1.681 1.781  H7  YPQ 29 
YPQ H8  H8  H 0 1 N N N N N N 28.903 -25.436 -3.225 1.738  -2.750 0.828  H8  YPQ 30 
YPQ H10 H9  H 0 1 N N N N N N 29.683 -27.913 -6.039 2.738  0.520  1.657  H10 YPQ 31 
YPQ H9  H10 H 0 1 N N N N N N 28.611 -27.756 -4.607 3.328  -1.174 1.561  H9  YPQ 32 
YPQ H11 H11 H 0 1 N N N N N N 31.678 -27.781 -4.477 0.405  0.746  1.062  H11 YPQ 33 
YPQ H12 H12 H 0 1 N N N N N N 31.907 -26.732 -5.917 1.274  1.323  -0.381 H12 YPQ 34 
YPQ H14 H13 H 0 1 N N N N N N 33.591 -26.325 -4.144 -0.105 -0.084 -1.839 H14 YPQ 35 
YPQ H13 H14 H 0 1 N N N N N N 32.589 -24.879 -4.509 -1.184 0.880  -0.798 H13 YPQ 36 
# 
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 
YPQ F1  C1  SING N N 1  
YPQ C1  F2  SING N N 2  
YPQ C1  F3  SING N N 3  
YPQ C1  C2  SING N N 4  
YPQ C2  C3  SING N N 5  
YPQ C3  C4  SING N N 6  
YPQ C4  O1  DOUB N N 7  
YPQ C4  N1  SING N N 8  
YPQ N1  C5  SING N N 9  
YPQ C5  C6  SING N N 10 
YPQ C6  C7  SING N N 11 
YPQ C7  C8  SING N N 12 
YPQ C8  C9  SING N N 13 
YPQ C9  N2  DOUB N N 14 
YPQ N2  O2  SING N N 15 
YPQ C9  C10 SING N N 16 
YPQ C10 F4  SING N N 17 
YPQ C10 F5  SING N N 18 
YPQ C10 F6  SING N N 19 
YPQ C7  C11 SING N N 20 
YPQ C11 C12 SING N N 21 
YPQ N1  C12 SING N N 22 
YPQ C7  O2  SING N N 23 
YPQ C2  H1  SING N N 24 
YPQ C2  H2  SING N N 25 
YPQ C3  H3  SING N N 26 
YPQ C3  H4  SING N N 27 
YPQ C5  H6  SING N N 28 
YPQ C5  H5  SING N N 29 
YPQ C6  H7  SING N N 30 
YPQ C6  H8  SING N N 31 
YPQ C8  H10 SING N N 32 
YPQ C8  H9  SING N N 33 
YPQ C11 H11 SING N N 34 
YPQ C11 H12 SING N N 35 
YPQ C12 H14 SING N N 36 
YPQ C12 H13 SING N N 37 
# 
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 
YPQ InChI            InChI                1.06  "InChI=1S/C12H14F6N2O2/c13-11(14,15)2-1-9(21)20-5-3-10(4-6-20)7-8(19-22-10)12(16,17)18/h1-7H2" 
YPQ InChIKey         InChI                1.06  ZEAVKHMQTZBUND-UHFFFAOYSA-N                                                                    
YPQ SMILES_CANONICAL CACTVS               3.385 "FC(F)(F)CCC(=O)N1CCC2(CC1)CC(=NO2)C(F)(F)F"                                                   
YPQ SMILES           CACTVS               3.385 "FC(F)(F)CCC(=O)N1CCC2(CC1)CC(=NO2)C(F)(F)F"                                                   
YPQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CN(CCC12CC(=NO2)C(F)(F)F)C(=O)CCC(F)(F)F"                                                   
YPQ SMILES           "OpenEye OEToolkits" 2.0.7 "C1CN(CCC12CC(=NO2)C(F)(F)F)C(=O)CCC(F)(F)F"                                                   
# 
_pdbx_chem_comp_identifier.comp_id           YPQ 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "4,4,4-tris(fluoranyl)-1-[3-(trifluoromethyl)-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 
YPQ "Create component" 2023-12-08 PDBE 
YPQ "Initial release"  2025-10-29 RCSB 
# 
