data_FQF
#

_chem_comp.id                                   FQF
_chem_comp.name                                 "(2R)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,2-diol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H32 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-06-15
_chem_comp.pdbx_modified_date                   2021-04-23
_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                       296.445
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    FQF
_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       7CAU
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
FQF  C1   C1   C  0  1  N  N  N   -4.345  -25.976  14.339   7.527  -0.653  -0.576  C1   FQF   1  
FQF  C2   C2   C  0  1  N  N  R   -4.320  -26.672  12.988   6.019  -0.842  -0.396  C2   FQF   2  
FQF  C3   C3   C  0  1  N  N  N   -5.508  -26.217  12.147   5.311   0.501  -0.583  C3   FQF   3  
FQF  C7   C4   C  0  1  N  N  N   -8.091  -24.476  11.593   1.667   1.182  -0.625  C7   FQF   4  
FQF  C8   C5   C  0  1  N  N  N   -9.308  -23.991  11.792   0.881   1.878   0.158  C8   FQF   5  
FQF  C9   C6   C  0  1  N  N  N  -10.074  -23.430  10.635  -0.607   1.640   0.137  C9   FQF   6  
FQF  C10  C7   C  0  1  N  N  N   -9.857  -23.987  13.178   1.464   2.918   1.080  C10  FQF   7  
FQF  C11  C8   C  0  1  N  N  N   -9.250  -22.236  10.181  -0.981   0.655   1.247  C11  FQF   8  
FQF  C12  C9   C  0  1  N  N  N   -9.500  -21.129  11.176  -2.469   0.416   1.225  C12  FQF   9  
FQF  C13  C10  C  0  1  N  N  N   -8.543  -20.276  11.577  -2.936  -0.790   1.015  C13  FQF  10  
FQF  C14  C11  C  0  1  N  N  N   -7.137  -20.384  11.065  -1.988  -1.927   0.733  C14  FQF  11  
FQF  C6   C12  C  0  1  N  N  N   -7.349  -25.005  12.784   3.137   1.505  -0.696  C6   FQF  12  
FQF  O6   O1   O  0  1  N  N  N   -4.370  -28.092  13.201   5.754  -1.342   0.916  O6   FQF  13  
FQF  O1   O2   O  0  1  N  N  N   -4.833  -26.897  15.317   8.177  -1.925  -0.517  O1   FQF  14  
FQF  O5   O3   O  0  1  N  N  N   -5.961  -24.930  12.534   3.897   0.305  -0.531  O5   FQF  15  
FQF  C15  C13  C  0  1  N  N  N   -8.912  -19.196  12.577  -4.422  -1.040   1.054  C15  FQF  16  
FQF  C16  C14  C  0  1  N  N  N   -9.067  -17.835  11.896  -4.989  -0.968  -0.365  C16  FQF  17  
FQF  C17  C15  C  0  1  N  N  N  -10.213  -17.848  10.914  -6.475  -1.218  -0.325  C17  FQF  18  
FQF  C18  C16  C  0  1  N  N  N  -10.719  -16.720  10.379  -7.304  -0.310  -0.777  C18  FQF  19  
FQF  C19  C17  C  0  1  N  N  N  -11.875  -16.821   9.421  -8.790  -0.554  -0.723  C19  FQF  20  
FQF  C20  C18  C  0  1  N  N  N  -10.151  -15.379  10.734  -6.772   0.977  -1.352  C20  FQF  21  
FQF  H1   H1   H  0  1  N  N  N   -3.329  -25.653  14.609   7.723  -0.189  -1.542  H1   FQF  22  
FQF  H2   H2   H  0  1  N  N  N   -5.008  -25.099  14.292   7.910  -0.013   0.219  H2   FQF  23  
FQF  H3   H3   H  0  1  N  N  N   -3.391  -26.402  12.465   5.652  -1.553  -1.137  H3   FQF  24  
FQF  H4   H4   H  0  1  N  N  N   -6.330  -26.937  12.272   5.613   1.184   0.212  H4   FQF  25  
FQF  H5   H5   H  0  1  N  N  N   -5.206  -26.186  11.090   5.584   0.925  -1.549  H5   FQF  26  
FQF  H6   H6   H  0  1  N  N  N   -7.649  -24.490  10.608   1.262   0.377  -1.219  H6   FQF  27  
FQF  H7   H7   H  0  1  N  N  N  -11.079  -23.112  10.950  -1.129   2.583   0.298  H7   FQF  28  
FQF  H8   H8   H  0  1  N  N  N  -10.161  -24.173   9.828  -0.895   1.226  -0.829  H8   FQF  29  
FQF  H9   H9   H  0  1  N  N  N   -9.129  -24.446  13.863   1.916   3.715   0.490  H9   FQF  30  
FQF  H10  H10  H  0  1  N  N  N  -10.053  -22.951  13.492   0.674   3.333   1.707  H10  FQF  31  
FQF  H11  H11  H  0  1  N  N  N  -10.795  -24.561  13.202   2.225   2.458   1.712  H11  FQF  32  
FQF  H12  H12  H  0  1  N  N  N   -8.182  -22.497  10.166  -0.459  -0.289   1.086  H12  FQF  33  
FQF  H13  H13  H  0  1  N  N  N   -9.564  -21.919   9.176  -0.693   1.069   2.213  H13  FQF  34  
FQF  H14  H14  H  0  1  N  N  N  -10.494  -21.018  11.584  -3.150   1.239   1.384  H14  FQF  35  
FQF  H15  H15  H  0  1  N  N  N   -6.520  -19.594  11.518  -1.626  -2.340   1.674  H15  FQF  36  
FQF  H16  H16  H  0  1  N  N  N   -6.725  -21.369  11.331  -2.507  -2.703   0.171  H16  FQF  37  
FQF  H17  H17  H  0  1  N  N  N   -7.135  -20.269   9.971  -1.143  -1.559   0.149  H17  FQF  38  
FQF  H18  H18  H  0  1  N  N  N   -7.597  -24.402  13.670   3.365   1.949  -1.664  H18  FQF  39  
FQF  H19  H19  H  0  1  N  N  N   -7.635  -26.052  12.961   3.394   2.208   0.096  H19  FQF  40  
FQF  H20  H20  H  0  1  N  N  N   -3.625  -28.360  13.726   6.056  -0.760   1.627  H20  FQF  41  
FQF  H21  H21  H  0  1  N  N  N   -4.854  -26.475  16.168   9.137  -1.881  -0.623  H21  FQF  42  
FQF  H22  H22  H  0  1  N  N  N   -9.863  -19.465  13.060  -4.613  -2.029   1.472  H22  FQF  43  
FQF  H23  H23  H  0  1  N  N  N   -8.121  -19.127  13.338  -4.901  -0.284   1.676  H23  FQF  44  
FQF  H24  H24  H  0  1  N  N  N   -8.137  -17.593  11.360  -4.798   0.021  -0.782  H24  FQF  45  
FQF  H25  H25  H  0  1  N  N  N   -9.259  -17.069  12.662  -4.510  -1.724  -0.987  H25  FQF  46  
FQF  H26  H26  H  0  1  N  N  N  -10.643  -18.797  10.630  -6.855  -2.145   0.076  H26  FQF  47  
FQF  H27  H27  H  0  1  N  N  N  -12.149  -17.878   9.286  -9.314   0.305  -1.141  H27  FQF  48  
FQF  H28  H28  H  0  1  N  N  N  -12.736  -16.268   9.825  -9.033  -1.445  -1.302  H28  FQF  49  
FQF  H29  H29  H  0  1  N  N  N  -11.586  -16.391   8.451  -9.097  -0.698   0.313  H29  FQF  50  
FQF  H30  H30  H  0  1  N  N  N   -9.319  -15.508  11.442  -6.509   0.827  -2.399  H30  FQF  51  
FQF  H31  H31  H  0  1  N  N  N   -9.784  -14.884   9.823  -7.535   1.752  -1.277  H31  FQF  52  
FQF  H32  H32  H  0  1  N  N  N  -10.934  -14.761  11.198  -5.886   1.285  -0.795  H32  FQF  53  
#   #
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
FQF  C19  C18  SING  N  N   1  
FQF  C11  C9   SING  N  N   2  
FQF  C11  C12  SING  N  N   3  
FQF  C18  C20  SING  N  N   4  
FQF  C18  C17  DOUB  N  N   5  
FQF  C9   C8   SING  N  N   6  
FQF  C17  C16  SING  N  N   7  
FQF  C14  C13  SING  N  N   8  
FQF  C12  C13  DOUB  N  E   9  
FQF  C13  C15  SING  N  N  10  
FQF  C7   C8   DOUB  N  E  11  
FQF  C7   C6   SING  N  N  12  
FQF  C8   C10  SING  N  N  13  
FQF  C16  C15  SING  N  N  14  
FQF  C3   O5   SING  N  N  15  
FQF  C3   C2   SING  N  N  16  
FQF  O5   C6   SING  N  N  17  
FQF  C2   O6   SING  N  N  18  
FQF  C2   C1   SING  N  N  19  
FQF  C1   O1   SING  N  N  20  
FQF  C1   H1   SING  N  N  21  
FQF  C1   H2   SING  N  N  22  
FQF  C2   H3   SING  N  N  23  
FQF  C3   H4   SING  N  N  24  
FQF  C3   H5   SING  N  N  25  
FQF  C7   H6   SING  N  N  26  
FQF  C9   H7   SING  N  N  27  
FQF  C9   H8   SING  N  N  28  
FQF  C10  H9   SING  N  N  29  
FQF  C10  H10  SING  N  N  30  
FQF  C10  H11  SING  N  N  31  
FQF  C11  H12  SING  N  N  32  
FQF  C11  H13  SING  N  N  33  
FQF  C12  H14  SING  N  N  34  
FQF  C14  H15  SING  N  N  35  
FQF  C14  H16  SING  N  N  36  
FQF  C14  H17  SING  N  N  37  
FQF  C6   H18  SING  N  N  38  
FQF  C6   H19  SING  N  N  39  
FQF  O6   H20  SING  N  N  40  
FQF  O1   H21  SING  N  N  41  
FQF  C15  H22  SING  N  N  42  
FQF  C15  H23  SING  N  N  43  
FQF  C16  H24  SING  N  N  44  
FQF  C16  H25  SING  N  N  45  
FQF  C17  H26  SING  N  N  46  
FQF  C19  H27  SING  N  N  47  
FQF  C19  H28  SING  N  N  48  
FQF  C19  H29  SING  N  N  49  
FQF  C20  H30  SING  N  N  50  
FQF  C20  H31  SING  N  N  51  
FQF  C20  H32  SING  N  N  52  
#   #
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
FQF  InChI             InChI                 1.03   "InChI=1S/C18H32O3/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-21-14-18(20)13-19/h7,9,11,18-20H,5-6,8,10,12-14H2,1-4H3/b16-9+,17-11+/t18-/m1/s1"  
FQF  InChIKey          InChI                 1.03   VGIZXGYRSPTVQF-LEAVJPGDSA-N  
FQF  SMILES_CANONICAL  CACTVS                3.385  "CC(C)=CCCC(/C)=C/CC/C(C)=C/COC[C@H](O)CO"  
FQF  SMILES            CACTVS                3.385  "CC(C)=CCCC(C)=CCCC(C)=CCOC[CH](O)CO"  
FQF  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(=CCC/C(=C/CC/C(=C/COC[C@@H](CO)O)/C)/C)C"  
FQF  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(=CCCC(=CCCC(=CCOCC(CO)O)C)C)C"  
#
_pdbx_chem_comp_identifier.comp_id          FQF
_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       "(2~{R})-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,2-diol"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
FQF  "Create component"  2020-06-15  PDBJ  
FQF  "Initial release"   2021-04-28  RCSB  
##
