data_F3P
# 
_chem_comp.id                                    F3P 
_chem_comp.name                                  "(1S)-1-[(1S)-1-FLUOROETHYL]-1,5-DIMETHYLHEXYL TRIHYDROGEN DIPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H23 F O7 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-FLUOROLINALYL DIPHOSPHATE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-01-24 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        336.231 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F3P 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
F3P C1   C1   C 0 1 N N N 21.332 57.100 -52.882 -3.144 -0.212 -3.742 C1   F3P 1  
F3P C2   C2   C 0 1 N N N 22.726 57.191 -52.696 -3.185 1.095  -4.520 C2   F3P 2  
F3P C3   C3   C 0 1 N N S 23.421 55.787 -52.441 -1.878 1.458  -5.255 C3   F3P 3  
F3P C4   C4   C 0 1 N N N 22.534 54.651 -53.054 -0.715 1.740  -4.275 C4   F3P 4  
F3P C5   C5   C 0 1 N N N 22.536 54.622 -54.584 0.606  2.167  -4.924 C5   F3P 5  
F3P C6   C6   C 0 1 N N N 21.514 55.578 -55.149 1.702  2.351  -3.868 C6   F3P 6  
F3P C7   C7   C 0 1 N N N 21.750 56.854 -55.644 3.064  2.756  -4.461 C7   F3P 7  
F3P C8   C8   C 0 1 N N N 20.571 57.670 -56.182 3.594  1.730  -5.463 C8   F3P 8  
F3P C9   C9   C 0 1 N N N 23.071 57.408 -55.673 4.083  2.950  -3.334 C9   F3P 9  
F3P C10  C10  C 0 1 N N N 24.715 55.815 -53.031 -1.493 0.385  -6.278 C10  F3P 10 
F3P F    F    F 0 1 N N N 23.448 58.345 -52.726 -4.178 0.972  -5.451 F    F3P 11 
F3P O1   O1   O 0 1 N N N 23.410 55.621 -51.015 -2.092 2.666  -6.000 O1   F3P 12 
F3P PA   PA   P 0 1 N N S 24.196 54.476 -50.190 -2.516 4.010  -5.223 PA   F3P 13 
F3P O1A  O1A  O 0 1 N N N 25.765 54.619 -50.576 -1.519 4.470  -4.199 O1A  F3P 14 
F3P O2A  O2A  O 0 1 N N N 23.974 54.577 -48.730 -2.814 5.086  -6.394 O2A  F3P 15 
F3P O3A  O3A  O 0 1 N N N 23.729 53.049 -50.778 -3.985 3.698  -4.624 O3A  F3P 16 
F3P PB   PB   P 0 1 N N N 24.605 51.711 -50.577 -5.037 4.647  -3.848 PB   F3P 17 
F3P O2B  O2B  O 0 1 N N N 26.092 52.184 -50.157 -4.277 4.979  -2.461 O2B  F3P 18 
F3P O3B  O3B  O 0 1 N N N 23.967 50.940 -49.289 -6.205 3.623  -3.403 O3B  F3P 19 
F3P O1B  O1B  O 0 1 N N N 24.580 50.857 -51.789 -5.496 5.843  -4.628 O1B  F3P 20 
F3P H11  1H1  H 0 1 N N N 20.832 57.076 -51.903 -2.910 -1.058 -4.396 H11  F3P 21 
F3P H12  2H1  H 0 1 N N N 20.981 57.973 -53.452 -2.414 -0.180 -2.928 H12  F3P 22 
F3P H13  3H1  H 0 1 N N N 21.096 56.180 -53.437 -4.129 -0.415 -3.309 H13  F3P 23 
F3P H2   H2   H 0 1 N N N 22.948 58.266 -52.766 -3.483 1.900  -3.841 H2   F3P 24 
F3P H41  1H4  H 0 1 N N N 21.499 54.808 -52.718 -1.035 2.513  -3.562 H41  F3P 25 
F3P H42  2H4  H 0 1 N N N 22.955 53.694 -52.713 -0.542 0.848  -3.659 H42  F3P 26 
F3P H51  1H5  H 0 1 N N N 22.296 53.603 -54.921 0.919  1.408  -5.647 H51  F3P 27 
F3P H52  2H5  H 0 1 N N N 23.532 54.926 -54.938 0.471  3.109  -5.468 H52  F3P 28 
F3P H61  1H6  H 0 1 N N N 20.812 55.740 -54.318 1.381  3.126  -3.160 H61  F3P 29 
F3P H62  2H6  H 0 1 N N N 21.261 55.056 -56.083 1.809  1.424  -3.290 H62  F3P 30 
F3P H7   H7   H 0 1 N N N 22.587 56.819 -54.932 2.951  3.716  -4.979 H7   F3P 31 
F3P H81  1H8  H 0 1 N N N 19.858 57.866 -55.368 2.951  1.665  -6.346 H81  F3P 32 
F3P H82  2H8  H 0 1 N N N 20.940 58.625 -56.584 3.661  0.733  -5.014 H82  F3P 33 
F3P H83  3H8  H 0 1 N N N 20.069 57.105 -56.981 4.594  2.009  -5.813 H83  F3P 34 
F3P H91  1H9  H 0 1 N N N 23.387 57.550 -56.717 3.741  3.714  -2.628 H91  F3P 35 
F3P H92  2H9  H 0 1 N N N 23.073 58.378 -55.154 4.243  2.020  -2.778 H92  F3P 36 
F3P H93  3H9  H 0 1 N N N 23.767 56.721 -55.170 5.049  3.276  -3.735 H93  F3P 37 
F3P H101 1H10 H 0 0 N N N 24.619 55.822 -54.127 -2.213 0.345  -7.103 H101 F3P 38 
F3P H102 2H10 H 0 0 N N N 25.247 56.720 -52.704 -1.432 -0.609 -5.827 H102 F3P 39 
F3P H103 3H10 H 0 0 N N N 25.279 54.924 -52.719 -0.525 0.617  -6.738 H103 F3P 40 
F3P HO2A HO2A H 0 0 N N N 24.812 54.599 -48.283 -2.059 5.542  -6.823 HO2A F3P 41 
F3P HO2B HO2B H 0 0 N N N 26.627 52.277 -50.936 -4.681 5.622  -1.840 HO2B F3P 42 
F3P HO3B HO3B H 0 0 N N N 23.843 50.022 -49.499 -7.011 3.980  -2.972 HO3B F3P 43 
# 
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 
F3P C1  C2   SING N N 1  
F3P C1  H11  SING N N 2  
F3P C1  H12  SING N N 3  
F3P C1  H13  SING N N 4  
F3P C2  F    SING N N 5  
F3P C2  C3   SING N N 6  
F3P C2  H2   SING N N 7  
F3P C3  C4   SING N N 8  
F3P C3  C10  SING N N 9  
F3P C3  O1   SING N N 10 
F3P C4  C5   SING N N 11 
F3P C4  H41  SING N N 12 
F3P C4  H42  SING N N 13 
F3P C5  C6   SING N N 14 
F3P C5  H51  SING N N 15 
F3P C5  H52  SING N N 16 
F3P C6  C7   SING N N 17 
F3P C6  H61  SING N N 18 
F3P C6  H62  SING N N 19 
F3P C7  C8   SING N N 20 
F3P C7  C9   SING N N 21 
F3P C7  H7   SING N N 22 
F3P C8  H81  SING N N 23 
F3P C8  H82  SING N N 24 
F3P C8  H83  SING N N 25 
F3P C9  H91  SING N N 26 
F3P C9  H92  SING N N 27 
F3P C9  H93  SING N N 28 
F3P C10 H101 SING N N 29 
F3P C10 H102 SING N N 30 
F3P C10 H103 SING N N 31 
F3P O1  PA   SING N N 32 
F3P PA  O3A  SING N N 33 
F3P PA  O1A  DOUB N N 34 
F3P PA  O2A  SING N N 35 
F3P O2A HO2A SING N N 36 
F3P O3A PB   SING N N 37 
F3P PB  O1B  DOUB N N 38 
F3P PB  O2B  SING N N 39 
F3P PB  O3B  SING N N 40 
F3P O2B HO2B SING N N 41 
F3P O3B HO3B SING N N 42 
# 
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 
F3P SMILES           ACDLabs              10.04 O=P(OP(=O)(OC(C(F)C)(C)CCCC(C)C)O)(O)O                                                                                                      
F3P InChI            InChI                1.02b InChI=1/C10H23FO7P2/c1-8(2)6-5-7-10(4,9(3)11)17-20(15,16)18-19(12,13)14/h8-9H,5-7H2,1-4H3,(H,15,16)(H2,12,13,14)/t9?,10-/m0/s1/f/h12-13,15H 
F3P InChIKey         InChI                1.02b JUOIVVAWJCVSPX-NDVMDKLHDD                                                                                                                   
F3P SMILES_CANONICAL CACTVS               3.341 CC(C)CCC[C@](C)(O[P@](O)(=O)O[P](O)(O)=O)[C@H](C)F                                                                                          
F3P SMILES           CACTVS               3.341 CC(C)CCC[C](C)(O[P](O)(=O)O[P](O)(O)=O)[CH](C)F                                                                                             
F3P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)CCC[C@@](C)(C(C)F)O[P@@](=O)(O)OP(=O)(O)O                                                                                              
F3P SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CCCC(C)(C(C)F)OP(=O)(O)OP(=O)(O)O                                                                                                      
# 
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 
F3P "SYSTEMATIC NAME" ACDLabs              10.04 "(1S)-1-[(1S)-1-fluoroethyl]-1,5-dimethylhexyl trihydrogen diphosphate" 
F3P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3S)-2-fluoro-3,7-dimethyl-octan-3-yl] phosphono hydrogen phosphate"  
# 
