data_XFQ
# 
_chem_comp.id                                    XFQ 
_chem_comp.name                                  furanodienone 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H18 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "3,6,10-trimethyl-8,11-dihydro-7~{H}-cyclodeca[b]furan-4-one" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-11-01 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        230.302 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XFQ 
_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        8R00 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
XFQ C1  C1  C 0 1 N N N N N N 13.001 72.472 -1.148 3.284  2.185  0.927  C1  XFQ 1  
XFQ C2  C2  C 0 1 N N N N N N 12.093 72.817 -2.292 2.367  1.269  0.155  C2  XFQ 2  
XFQ C3  C3  C 0 1 N N N N N N 11.285 73.880 -2.266 1.046  1.444  0.244  C3  XFQ 3  
XFQ C4  C4  C 0 1 N N N N N N 9.860  73.838 -2.026 0.140  0.577  -0.484 C4  XFQ 4  
XFQ C5  C5  C 0 1 Y N N N N N 8.897  74.461 -2.935 -1.274 0.350  -0.208 C5  XFQ 5  
XFQ C8  C6  C 0 1 N N N N N N 9.850  72.353 -5.284 0.308  -1.962 0.255  C8  XFQ 6  
XFQ C6  C7  C 0 1 Y N N N N N 8.943  74.487 -4.299 -1.852 -0.889 -0.101 C6  XFQ 7  
XFQ C7  C8  C 0 1 N N N N N N 9.836  73.866 -5.317 -1.106 -2.199 -0.228 C7  XFQ 8  
XFQ C10 C9  C 0 1 N N N N N N 9.777  71.659 -4.160 1.223  -1.583 -0.597 C10 XFQ 9  
XFQ C11 C10 C 0 1 N N N N N N 10.899 70.957 -3.467 2.607  -1.204 -0.142 C11 XFQ 10 
XFQ C12 C11 C 0 1 N N N N N N 12.142 71.860 -3.457 2.948  0.180  -0.705 C12 XFQ 11 
XFQ C14 C12 C 0 1 Y N N N N N 7.143  75.575 -3.711 -3.462 0.576  0.238  C14 XFQ 12 
XFQ C15 C13 C 0 1 Y N N N N N 7.700  75.182 -2.563 -2.353 1.309  0.042  C15 XFQ 13 
XFQ C16 C14 C 0 1 N N N N N N 7.173  75.409 -1.170 -2.242 2.811  0.074  C16 XFQ 14 
XFQ C9  C15 C 0 1 N N N N N N 9.973  71.683 -6.610 0.650  -2.172 1.707  C9  XFQ 15 
XFQ O13 O1  O 0 1 Y N N N N N 7.874  75.171 -4.800 -3.152 -0.727 0.136  O13 XFQ 16 
XFQ O17 O2  O 0 1 N N N N N N 9.404  73.232 -1.048 0.611  -0.028 -1.429 O17 XFQ 17 
XFQ H1  H1  H 0 1 N N N N N N 12.893 73.225 -0.353 2.689  2.909  1.485  H1  XFQ 18 
XFQ H2  H2  H 0 1 N N N N N N 12.733 71.481 -0.753 3.886  1.598  1.621  H2  XFQ 19 
XFQ H3  H3  H 0 1 N N N N N N 14.043 72.457 -1.499 3.940  2.712  0.234  H3  XFQ 20 
XFQ H5  H5  H 0 1 N N N N N N 11.732 74.848 -2.438 0.669  2.246  0.868  H5  XFQ 21 
XFQ H8  H8  H 0 1 N N N N N N 10.861 74.225 -5.143 -1.093 -2.519 -1.270 H8  XFQ 22 
XFQ H9  H9  H 0 1 N N N N N N 9.500  74.187 -6.314 -1.586 -2.960 0.388  H9  XFQ 23 
XFQ H10 H10 H 0 1 N N N N N N 8.805  71.593 -3.695 0.984  -1.542 -1.653 H10 XFQ 24 
XFQ H12 H12 H 0 1 N N N N N N 10.604 70.728 -2.432 2.638  -1.167 0.946  H12 XFQ 25 
XFQ H13 H13 H 0 1 N N N N N N 11.130 70.022 -3.998 3.326  -1.937 -0.508 H13 XFQ 26 
XFQ H14 H14 H 0 1 N N N N N N 13.043 71.234 -3.373 2.544  0.266  -1.713 H14 XFQ 27 
XFQ H15 H15 H 0 1 N N N N N N 12.180 72.434 -4.395 4.032  0.293  -0.743 H15 XFQ 28 
XFQ H16 H16 H 0 1 N N N N N N 6.227  76.143 -3.775 -4.445 0.972  0.444  H16 XFQ 29 
XFQ H17 H17 H 0 1 N N N N N N 6.509  74.579 -0.889 -2.417 3.210  -0.925 H17 XFQ 30 
XFQ H18 H18 H 0 1 N N N N N N 8.015  75.460 -0.464 -2.985 3.216  0.762  H18 XFQ 31 
XFQ H19 H19 H 0 1 N N N N N N 6.611  76.354 -1.140 -1.244 3.095  0.409  H19 XFQ 32 
XFQ H20 H20 H 0 1 N N N N N N 9.973  70.592 -6.471 0.939  -1.221 2.153  H20 XFQ 33 
XFQ H21 H21 H 0 1 N N N N N N 9.124  71.972 -7.247 -0.219 -2.570 2.231  H21 XFQ 34 
XFQ H22 H22 H 0 1 N N N N N N 10.913 71.992 -7.091 1.477  -2.877 1.787  H22 XFQ 35 
# 
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 
XFQ C9  C8  SING N N 1  
XFQ C7  C8  SING N N 2  
XFQ C7  C6  SING N N 3  
XFQ C8  C10 DOUB N Z 4  
XFQ O13 C6  SING Y N 5  
XFQ O13 C14 SING Y N 6  
XFQ C6  C5  DOUB Y N 7  
XFQ C10 C11 SING N N 8  
XFQ C14 C15 DOUB Y N 9  
XFQ C11 C12 SING N N 10 
XFQ C12 C2  SING N N 11 
XFQ C5  C15 SING Y N 12 
XFQ C5  C4  SING N N 13 
XFQ C15 C16 SING N N 14 
XFQ C2  C3  DOUB N E 15 
XFQ C2  C1  SING N N 16 
XFQ C3  C4  SING N N 17 
XFQ C4  O17 DOUB N N 18 
XFQ C1  H1  SING N N 19 
XFQ C1  H2  SING N N 20 
XFQ C1  H3  SING N N 21 
XFQ C3  H5  SING N N 22 
XFQ C7  H8  SING N N 23 
XFQ C7  H9  SING N N 24 
XFQ C10 H10 SING N N 25 
XFQ C11 H12 SING N N 26 
XFQ C11 H13 SING N N 27 
XFQ C12 H14 SING N N 28 
XFQ C12 H15 SING N N 29 
XFQ C14 H16 SING N N 30 
XFQ C16 H17 SING N N 31 
XFQ C16 H18 SING N N 32 
XFQ C16 H19 SING N N 33 
XFQ C9  H20 SING N N 34 
XFQ C9  H21 SING N N 35 
XFQ C9  H22 SING N N 36 
# 
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 
XFQ InChI            InChI                1.06  "InChI=1S/C15H18O2/c1-10-5-4-6-11(2)8-14-15(13(16)7-10)12(3)9-17-14/h6-7,9H,4-5,8H2,1-3H3" 
XFQ InChIKey         InChI                1.06  XVOHELPNOXGRBQ-UHFFFAOYSA-N                                                                
XFQ SMILES_CANONICAL CACTVS               3.385 "C\C1=C/C(=O)c2c(C)coc2C\C(=C/CC1)C"                                                       
XFQ SMILES           CACTVS               3.385 "CC1=CC(=O)c2c(C)coc2CC(=CCC1)C"                                                           
XFQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1coc2c1C(=O)C=C(CCC=C(C2)C)C"                                                           
XFQ SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1coc2c1C(=O)C=C(CCC=C(C2)C)C"                                                           
# 
_pdbx_chem_comp_identifier.comp_id           XFQ 
_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        "3,6,10-trimethyl-8,11-dihydro-7~{H}-cyclodeca[b]furan-4-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 
XFQ "Create component" 2023-11-01 PDBE 
XFQ "Initial release"  2025-04-16 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      XFQ 
_pdbx_chem_comp_synonyms.name         "3,6,10-trimethyl-8,11-dihydro-7~{H}-cyclodeca[b]furan-4-one" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
