data_FDF
# 
_chem_comp.id                                    FDF 
_chem_comp.name                                  "(2E,6E)-12-fluoro-11-(fluoromethyl)-3,7-dimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H26 F2 O7 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-03-20 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        418.307 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FDF 
_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        3CKE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
FDF PA   PA   P 0 1 N N S -3.226 -79.583 24.671 -4.820 0.527  0.201  PA   FDF 1  
FDF PB   PB   P 0 1 N N N -4.267 -77.814 23.099 -6.826 -1.599 -0.293 PB   FDF 2  
FDF C1   C1   C 0 1 N N N -4.231 -81.756 25.155 -2.413 1.679  0.081  C1   FDF 3  
FDF O1   O1   O 0 1 N N N -3.773 -80.575 25.815 -3.213 0.496  0.116  O1   FDF 4  
FDF O1A  O1A  O 0 1 N N N -1.819 -79.226 24.959 -5.271 1.170  1.607  O1A  FDF 5  
FDF O1B  O1B  O 0 1 N N N -2.939 -77.857 22.451 -7.845 -1.398 0.937  O1B  FDF 6  
FDF C2   C2   C 0 1 N N N -3.722 -82.970 25.888 -0.957 1.299  0.002  C2   FDF 7  
FDF O2A  O2A  O 0 1 N N N -3.312 -80.316 23.242 -5.358 1.343  -0.910 O2A  FDF 8  
FDF O2B  O2B  O 0 1 N N N -5.265 -78.829 22.349 -7.358 -0.914 -1.492 O2B  FDF 9  
FDF C3   C3   C 0 1 N N N -4.559 -83.747 26.527 -0.086 1.870  0.798  C3   FDF 10 
FDF O3A  O3A  O 0 1 N N N -4.125 -78.247 24.643 -5.392 -0.974 0.090  O3A  FDF 11 
FDF O3B  O3B  O 0 1 N N N -4.858 -76.319 23.014 -6.661 -3.170 -0.602 O3B  FDF 12 
FDF C4   C4   C 0 1 N N N -6.021 -83.388 26.591 -0.515 3.003  1.694  C4   FDF 13 
FDF C5   C5   C 0 1 N N N -4.060 -84.999 27.201 1.343  1.393  0.817  C5   FDF 14 
FDF C6   C6   C 0 1 N N N -2.533 -85.042 27.133 2.182  2.260  -0.124 C6   FDF 15 
FDF C7   C7   C 0 1 N N N -2.103 -85.970 26.025 3.612  1.783  -0.105 C7   FDF 16 
FDF C8   C8   C 0 1 N N N -1.156 -85.607 25.197 4.177  1.363  -1.210 C8   FDF 17 
FDF C9   C9   C 0 1 N N N -0.775 -86.504 24.047 5.647  1.030  -1.225 C9   FDF 18 
FDF C10  C10  C 0 1 N N N -0.446 -84.292 25.395 3.357  1.211  -2.465 C10  FDF 19 
FDF C11  C11  C 0 1 N N N -0.830 -85.710 22.742 5.833  -0.470 -0.990 C11  FDF 20 
FDF C12  C12  C 0 1 N N N -1.765 -84.540 22.904 7.303  -0.803 -1.006 C12  FDF 21 
FDF C13  C13  C 0 1 N N N -1.472 -83.387 22.354 7.876  -1.286 0.068  C13  FDF 22 
FDF C14  C14  C 0 1 N N N -2.428 -82.260 22.549 9.338  -1.650 0.043  C14  FDF 23 
FDF C15  C15  C 0 1 N N N -0.218 -83.241 21.533 7.074  -1.476 1.330  C15  FDF 24 
FDF F1   F1   F 0 1 N N N 0.849  -83.997 21.650 6.486  -2.746 1.321  F1   FDF 25 
FDF F2   F2   F 0 1 N N N -1.881 -81.101 22.053 10.095 -0.578 0.526  F2   FDF 26 
FDF H1   H1   H 0 1 N N N -5.331 -81.768 25.146 -2.681 2.273  -0.792 H1   FDF 27 
FDF H1A  H1A  H 0 1 N N N -3.855 -81.768 24.121 -2.587 2.263  0.985  H1A  FDF 28 
FDF HO1A HO1A H 0 0 N N N -1.338 -79.149 24.143 -4.954 0.686  2.381  HO1A FDF 29 
FDF HO1B HO1B H 0 0 N N N -3.047 -77.866 21.507 -7.560 -1.822 1.758  HO1B FDF 30 
FDF H2   H2   H 0 1 N N N -2.667 -83.199 25.886 -0.631 0.556  -0.710 H2   FDF 31 
FDF HO3B HO3B H 0 0 N N N -4.974 -75.974 23.891 -7.487 -3.613 -0.841 HO3B FDF 32 
FDF H4   H4   H 0 1 N N N -6.332 -83.301 27.643 -0.942 2.599  2.611  H4   FDF 33 
FDF H4A  H4A  H 0 1 N N N -6.185 -82.428 26.079 0.350  3.620  1.937  H4A  FDF 34 
FDF H4B  H4B  H 0 1 N N N -6.613 -84.173 26.098 -1.261 3.609  1.181  H4B  FDF 35 
FDF H5   H5   H 0 1 N N N -4.380 -85.001 28.253 1.738  1.469  1.830  H5   FDF 36 
FDF H5A  H5A  H 0 1 N N N -4.474 -85.880 26.689 1.384  0.355  0.488  H5A  FDF 37 
FDF H6   H6   H 0 1 N N N -2.147 -84.031 26.935 1.788  2.184  -1.137 H6   FDF 38 
FDF H6A  H6A  H 0 1 N N N -2.134 -85.407 28.091 2.141  3.298  0.205  H6A  FDF 39 
FDF H7   H7   H 0 1 N N N -2.576 -86.934 25.914 4.171  1.788  0.819  H7   FDF 40 
FDF H9   H9   H 0 1 N N N 0.245  -86.885 24.202 6.070  1.302  -2.192 H9   FDF 41 
FDF H9A  H9A  H 0 1 N N N -1.478 -87.349 23.992 6.153  1.587  -0.437 H9A  FDF 42 
FDF H10  H10  H 0 1 N N N -0.273 -84.126 26.469 3.288  2.173  -2.973 H10  FDF 43 
FDF H10A H10A H 0 0 N N N 0.519  -84.313 24.867 3.833  0.486  -3.125 H10A FDF 44 
FDF H10B H10B H 0 0 N N N -1.066 -83.477 24.993 2.356  0.864  -2.206 H10B FDF 45 
FDF H11  H11  H 0 1 N N N 0.177  -85.343 22.494 5.409  -0.742 -0.024 H11  FDF 46 
FDF H11A H11A H 0 0 N N N -1.194 -86.360 21.933 5.326  -1.027 -1.779 H11A FDF 47 
FDF H12  H12  H 0 1 N N N -2.676 -84.651 23.473 7.883  -0.642 -1.902 H12  FDF 48 
FDF H14  H14  H 0 1 N N N -3.366 -82.479 22.017 9.505  -2.526 0.670  H14  FDF 49 
FDF H14A H14A H 0 0 N N N -2.634 -82.137 23.623 9.639  -1.875 -0.981 H14A FDF 50 
FDF H15  H15  H 0 1 N N N -0.548 -83.386 20.494 7.731  -1.385 2.195  H15  FDF 51 
FDF H15A H15A H 0 0 N N N 0.165  -82.279 21.904 6.295  -0.716 1.384  H15A FDF 52 
# 
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 
FDF O2A PA   DOUB N N 1  
FDF O3A PA   SING N N 2  
FDF PA  O1A  SING N N 3  
FDF PA  O1   SING N N 4  
FDF O2B PB   DOUB N N 5  
FDF O1B PB   SING N N 6  
FDF O3B PB   SING N N 7  
FDF PB  O3A  SING N N 8  
FDF C1  O1   SING N N 9  
FDF C1  C2   SING N N 10 
FDF C1  H1   SING N E 11 
FDF C1  H1A  SING N N 12 
FDF O1A HO1A SING N N 13 
FDF O1B HO1B SING N N 14 
FDF C2  C3   DOUB N N 15 
FDF C2  H2   SING N N 16 
FDF C3  C4   SING N N 17 
FDF C3  C5   SING N N 18 
FDF O3B HO3B SING N N 19 
FDF C4  H4   SING N N 20 
FDF C4  H4A  SING N N 21 
FDF C4  H4B  SING N N 22 
FDF C6  C5   SING N N 23 
FDF C5  H5   SING N N 24 
FDF C5  H5A  SING N N 25 
FDF C7  C6   SING N N 26 
FDF C6  H6   SING N N 27 
FDF C6  H6A  SING N N 28 
FDF C8  C7   DOUB N N 29 
FDF C7  H7   SING N E 30 
FDF C9  C8   SING N N 31 
FDF C8  C10  SING N N 32 
FDF C11 C9   SING N N 33 
FDF C9  H9   SING N N 34 
FDF C9  H9A  SING N N 35 
FDF C10 H10  SING N N 36 
FDF C10 H10A SING N N 37 
FDF C10 H10B SING N N 38 
FDF C11 C12  SING N N 39 
FDF C11 H11  SING N N 40 
FDF C11 H11A SING N N 41 
FDF C13 C12  DOUB N N 42 
FDF C12 H12  SING N N 43 
FDF C15 C13  SING N N 44 
FDF C13 C14  SING N N 45 
FDF F2  C14  SING N N 46 
FDF C14 H14  SING N N 47 
FDF C14 H14A SING N N 48 
FDF C15 F1   SING N N 49 
FDF C15 H15  SING N N 50 
FDF C15 H15A SING N N 51 
# 
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 
FDF SMILES           ACDLabs              10.04 "FC/C(=C\CCC(=C\CC/C(=C/COP(=O)(OP(=O)(O)O)O)C)\C)CF"                                                                                                           
FDF SMILES_CANONICAL CACTVS               3.341 "CC(/CCC=C(CF)CF)=C\CCC(/C)=C/CO[P@@](O)(=O)O[P](O)(O)=O"                                                                                                       
FDF SMILES           CACTVS               3.341 "CC(CCC=C(CF)CF)=CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=O"                                                                                                             
FDF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C/C(=C\CC/C(=C/CO[P@](=O)(O)OP(=O)(O)O)/C)/CCC=C(CF)CF"                                                                                                        
FDF SMILES           "OpenEye OEToolkits" 1.5.0 "CC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)CCC=C(CF)CF"                                                                                                                 
FDF InChI            InChI                1.03  "InChI=1S/C15H26F2O7P2/c1-13(7-4-8-15(11-16)12-17)5-3-6-14(2)9-10-23-26(21,22)24-25(18,19)20/h5,8-9H,3-4,6-7,10-12H2,1-2H3,(H,21,22)(H2,18,19,20)/b13-5+,14-9+" 
FDF InChIKey         InChI                1.03  PVNRGYDHHSWPHV-HJAIQHMZSA-N                                                                                                                                     
# 
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 
FDF "SYSTEMATIC NAME" ACDLabs              10.04 "(2E,6E)-12-fluoro-11-(fluoromethyl)-3,7-dimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate"      
FDF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2E,6E)-12-fluoro-11-(fluoromethyl)-3,7-dimethyl-dodeca-2,6,10-trienyl] phosphono hydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
FDF "Create component"  2008-03-20 RCSB 
FDF "Modify descriptor" 2011-06-04 RCSB 
# 
