data_2CF
# 
_chem_comp.id                                    2CF 
_chem_comp.name                                  "(2E,6E)-2-fluoro-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H27 F O7 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-03-23 
_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                        400.317 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2CF 
_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        3M00 
_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 
2CF F    F    F 0 1 N N N 110.079 43.501 47.007 -1.686 -4.013 0.491  F    2CF 1  
2CF C1   C1   C 0 1 N N N 110.394 42.217 46.943 -0.783 -3.039 0.243  C1   2CF 2  
2CF C2   C2   C 0 1 N N N 111.262 41.763 45.977 0.310  -3.313 -0.432 C2   2CF 3  
2CF C3   C3   C 0 1 N N N 111.696 40.309 45.793 1.248  -2.203 -0.828 C3   2CF 4  
2CF C4   C4   C 0 1 N N N 111.878 42.712 44.972 0.625  -4.737 -0.810 C4   2CF 5  
2CF C5   C5   C 0 1 N N N 112.904 39.869 46.646 2.343  -2.058 0.231  C5   2CF 6  
2CF C6   C6   C 0 1 N N N 112.450 38.871 47.683 3.282  -0.948 -0.166 C6   2CF 7  
2CF C7   C7   C 0 1 N N N 112.510 38.933 49.040 4.570  -1.173 -0.236 C7   2CF 8  
2CF C8   C8   C 0 1 N N N 111.978 37.824 49.962 5.494  -0.109 -0.769 C8   2CF 9  
2CF C9   C9   C 0 1 N N N 110.786 36.924 49.515 6.068  0.699  0.396  C9   2CF 10 
2CF PA   PA   P 0 1 N N N 109.082 42.199 50.505 -2.759 0.373  0.383  PA   2CF 11 
2CF PB   PB   P 0 1 N N N 106.433 40.988 50.894 -5.334 1.665  -0.312 PB   2CF 12 
2CF C10  C10  C 0 1 N N N 109.503 37.660 49.153 6.992  1.764  -0.138 C10  2CF 13 
2CF C11  C11  C 0 1 N N N 108.321 37.151 48.726 6.722  3.029  0.070  C11  2CF 14 
2CF C12  C12  C 0 1 N N N 107.155 38.063 48.413 5.469  3.421  0.809  C12  2CF 15 
2CF C13  C13  C 0 1 N N N 108.005 35.689 48.511 7.665  4.092  -0.431 C13  2CF 16 
2CF C14  C14  C 0 1 N N N 113.098 40.097 49.824 5.129  -2.497 0.218  C14  2CF 17 
2CF C15  C15  C 0 1 N N N 109.712 41.352 48.008 -1.033 -1.637 0.735  C15  2CF 18 
2CF O1A  O1A  O 0 1 N N N 108.834 42.048 48.905 -2.196 -1.108 0.094  O1A  2CF 19 
2CF O2A  O2A  O 0 1 N N N 110.265 41.195 50.862 -2.989 0.539  1.836  O2A  2CF 20 
2CF O3A  O3A  O 0 1 N N N 109.504 43.800 50.980 -1.685 1.462  -0.118 O3A  2CF 21 
2CF OB1  OB1  O 0 1 N N N 105.365 41.832 51.710 -4.901 3.008  -1.088 OB1  2CF 22 
2CF OB2  OB2  O 0 1 N N N 106.155 41.315 49.363 -5.601 1.981  1.109  OB2  2CF 23 
2CF OB3  OB3  O 0 1 N N N 106.292 39.300 51.195 -6.665 1.061  -0.987 OB3  2CF 24 
2CF OB4  OB4  O 0 1 N N N 107.826 41.636 51.325 -4.146 0.583  -0.407 OB4  2CF 25 
2CF H3   H3   H 0 1 N N N 110.844 39.670 46.069 1.703  -2.438 -1.791 H3   2CF 26 
2CF H3A  H3A  H 0 1 N N N 111.969 40.175 44.736 0.693  -1.268 -0.907 H3A  2CF 27 
2CF H4   H4   H 0 1 N N N 112.537 42.151 44.293 0.186  -4.960 -1.783 H4   2CF 28 
2CF H4A  H4A  H 0 1 N N N 111.081 43.198 44.390 1.705  -4.869 -0.860 H4A  2CF 29 
2CF H4B  H4B  H 0 1 N N N 112.464 43.477 45.502 0.210  -5.412 -0.061 H4B  2CF 30 
2CF H5   H5   H 0 1 N N N 113.662 39.405 45.997 1.888  -1.823 1.193  H5   2CF 31 
2CF H5A  H5A  H 0 1 N N N 113.338 40.747 47.147 2.898  -2.993 0.310  H5A  2CF 32 
2CF H6   H6   H 0 1 N N N 112.009 37.968 47.286 2.892  0.034  -0.392 H6   2CF 33 
2CF H8   H8   H 0 1 N N N 112.824 37.142 50.132 6.307  -0.578 -1.323 H8   2CF 34 
2CF H8A  H8A  H 0 1 N N N 111.646 38.329 50.881 4.938  0.555  -1.432 H8A  2CF 35 
2CF H9   H9   H 0 1 N N N 111.110 36.367 48.623 5.255  1.168  0.949  H9   2CF 36 
2CF H9A  H9A  H 0 1 N N N 110.553 36.246 50.350 6.624  0.035  1.059  H9A  2CF 37 
2CF H10  H10  H 0 1 N N N 109.540 38.735 49.250 7.876  1.484  -0.691 H10  2CF 38 
2CF H12  H12  H 0 1 N N N 106.295 37.460 48.085 5.656  3.388  1.883  H12  2CF 39 
2CF H12A H12A H 0 0 N N N 106.882 38.631 49.315 5.178  4.431  0.521  H12A 2CF 40 
2CF H12B H12B H 0 0 N N N 107.440 38.761 47.612 4.667  2.726  0.559  H12B 2CF 41 
2CF H13  H13  H 0 1 N N N 106.967 35.585 48.162 8.508  3.621  -0.937 H13  2CF 42 
2CF H13A H13A H 0 0 N N N 108.689 35.273 47.756 7.140  4.744  -1.130 H13A 2CF 43 
2CF H13B H13B H 0 0 N N N 108.130 35.144 49.458 8.030  4.681  0.411  H13B 2CF 44 
2CF H14  H14  H 0 1 N N N 113.020 39.890 50.902 5.057  -3.220 -0.596 H14  2CF 45 
2CF H14A H14A H 0 0 N N N 114.156 40.226 49.551 6.174  -2.373 0.501  H14A 2CF 46 
2CF H14B H14B H 0 0 N N N 112.543 41.017 49.586 4.560  -2.858 1.075  H14B 2CF 47 
2CF H15  H15  H 0 1 N N N 109.113 40.593 47.483 -1.188 -1.653 1.814  H15  2CF 48 
2CF H15A H15A H 0 0 N N N 110.504 40.889 48.615 -0.173 -1.011 0.501  H15A 2CF 49 
2CF HO3A HO3A H 0 0 N N N 110.370 43.797 51.371 -1.485 1.412  -1.063 HO3A 2CF 50 
2CF HOB1 HOB1 H 0 0 N N N 104.821 42.324 51.106 -4.710 2.875  -2.027 HOB1 2CF 51 
2CF HOB3 HOB3 H 0 0 N N N 106.071 38.851 50.387 -7.424 1.661  -0.966 HOB3 2CF 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 
2CF C1  F    SING N N 1  
2CF C2  C1   DOUB N N 2  
2CF C1  C15  SING N E 3  
2CF C4  C2   SING N N 4  
2CF C3  C2   SING N N 5  
2CF C3  C5   SING N N 6  
2CF C3  H3   SING N N 7  
2CF C3  H3A  SING N N 8  
2CF C4  H4   SING N N 9  
2CF C4  H4A  SING N N 10 
2CF C4  H4B  SING N N 11 
2CF C5  C6   SING N N 12 
2CF C5  H5   SING N N 13 
2CF C5  H5A  SING N N 14 
2CF C6  C7   DOUB N E 15 
2CF C6  H6   SING N N 16 
2CF C7  C14  SING N N 17 
2CF C7  C8   SING N N 18 
2CF C9  C8   SING N N 19 
2CF C8  H8   SING N N 20 
2CF C8  H8A  SING N N 21 
2CF C10 C9   SING N N 22 
2CF C9  H9   SING N N 23 
2CF C9  H9A  SING N N 24 
2CF O1A PA   SING N N 25 
2CF PA  O2A  DOUB N N 26 
2CF PA  O3A  SING N N 27 
2CF PA  OB4  SING N N 28 
2CF OB2 PB   DOUB N N 29 
2CF PB  OB3  SING N N 30 
2CF PB  OB4  SING N N 31 
2CF PB  OB1  SING N N 32 
2CF C11 C10  DOUB N N 33 
2CF C10 H10  SING N N 34 
2CF C12 C11  SING N N 35 
2CF C13 C11  SING N N 36 
2CF C12 H12  SING N N 37 
2CF C12 H12A SING N N 38 
2CF C12 H12B SING N N 39 
2CF C13 H13  SING N N 40 
2CF C13 H13A SING N N 41 
2CF C13 H13B SING N N 42 
2CF C14 H14  SING N N 43 
2CF C14 H14A SING N N 44 
2CF C14 H14B SING N N 45 
2CF C15 O1A  SING N N 46 
2CF C15 H15  SING N N 47 
2CF C15 H15A SING N N 48 
2CF O3A HO3A SING N N 49 
2CF OB1 HOB1 SING N N 50 
2CF OB3 HOB3 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 
2CF SMILES           ACDLabs              12.01 "O=P(O)(O)OP(=O)(OCC(/F)=C(/C)CC\C=C(/C)CC\C=C(/C)C)O"                                                                                                   
2CF SMILES_CANONICAL CACTVS               3.370 "CC(C)=CCC/C(C)=C/CC\C(C)=C(\F)CO[P](O)(=O)O[P](O)(O)=O"                                                                                                 
2CF SMILES           CACTVS               3.370 "CC(C)=CCCC(C)=CCCC(C)=C(F)CO[P](O)(=O)O[P](O)(O)=O"                                                                                                     
2CF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=CCC/C(=C/CC/C(=C(\CO[P@@](=O)(O)OP(=O)(O)O)/F)/C)/C)C"                                                                                              
2CF SMILES           "OpenEye OEToolkits" 1.7.0 "CC(=CCCC(=CCCC(=C(COP(=O)(O)OP(=O)(O)O)F)C)C)C"                                                                                                         
2CF InChI            InChI                1.03  "InChI=1S/C15H27FO7P2/c1-12(2)7-5-8-13(3)9-6-10-14(4)15(16)11-22-25(20,21)23-24(17,18)19/h7,9H,5-6,8,10-11H2,1-4H3,(H,20,21)(H2,17,18,19)/b13-9+,15-14+" 
2CF InChIKey         InChI                1.03  DXHJZCKJWKWTCH-BBXOWAOSSA-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 
2CF "SYSTEMATIC NAME" ACDLabs              12.01 "(2E,6E)-2-fluoro-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate"      
2CF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(2E,6E)-2-fluoro-3,7,11-trimethyl-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 
2CF "Create component"  2010-03-23 RCSB 
2CF "Modify descriptor" 2011-06-04 RCSB 
# 
