data_FPG
# 
_chem_comp.id                                    FPG 
_chem_comp.name                                  "(1S)-1-[(1R)-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                         ? 
_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                     FPG 
_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 
FPG C9   C9   C 0 1 N N N 19.996 58.395 -56.441 3.594  1.730  -5.463 C9   FPG 1  
FPG C7   C7   C 0 1 N N N 21.155 57.561 -56.357 3.064  2.756  -4.461 C7   FPG 2  
FPG C6   C6   C 0 1 N N N 21.296 56.539 -55.225 1.702  2.351  -3.868 C6   FPG 3  
FPG C8   C8   C 0 1 N N N 22.110 57.588 -57.424 4.083  2.950  -3.334 C8   FPG 4  
FPG C2   C2   C 0 1 N N N 22.096 54.594 -52.824 -3.185 1.095  -4.520 C2   FPG 5  
FPG C1   C1   C 0 1 N N N 20.730 54.623 -52.399 -3.144 -0.212 -3.742 C1   FPG 6  
FPG C10  C10  C 0 1 N N N 22.309 56.814 -51.703 -1.493 0.385  -6.278 C10  FPG 7  
FPG C5   C5   C 0 1 N N N 22.693 55.917 -55.171 0.606  2.167  -4.924 C5   FPG 8  
FPG C4   C4   C 0 1 N N N 23.454 56.349 -53.915 -0.715 1.740  -4.275 C4   FPG 9  
FPG F    F    F 0 1 N N N 22.576 53.517 -53.448 -4.178 0.972  -5.451 F    FPG 10 
FPG C3   C3   C 0 1 N N S 22.910 55.699 -52.582 -1.878 1.458  -5.255 C3   FPG 11 
FPG O1   O1   O 0 1 N N N 24.093 55.361 -51.842 -2.092 2.666  -6.000 O1   FPG 12 
FPG PA   PA   P 0 1 N N S 24.096 54.408 -50.544 -2.516 4.010  -5.223 PA   FPG 13 
FPG O1A  O1A  O 0 1 N N N 25.491 54.692 -49.804 -1.519 4.470  -4.199 O1A  FPG 14 
FPG O2A  O2A  O 0 1 N N N 22.926 54.605 -49.661 -2.814 5.086  -6.394 O2A  FPG 15 
FPG O3A  O3A  O 0 1 N N N 24.177 52.905 -51.121 -3.985 3.698  -4.624 O3A  FPG 16 
FPG PB   PB   P 0 1 N N N 24.923 51.735 -50.302 -5.037 4.647  -3.848 PB   FPG 17 
FPG O2B  O2B  O 0 1 N N N 23.812 51.039 -49.373 -4.277 4.979  -2.461 O2B  FPG 18 
FPG O3B  O3B  O 0 1 N N N 25.362 50.657 -51.411 -5.496 5.843  -4.628 O3B  FPG 19 
FPG O1B  O1B  O 0 1 N N N 26.086 52.250 -49.545 -6.205 3.623  -3.403 O1B  FPG 20 
FPG H91  1H9  H 0 1 N N N 19.624 58.609 -55.428 2.951  1.665  -6.346 H91  FPG 21 
FPG H92  2H9  H 0 1 N N N 20.259 59.338 -56.942 3.661  0.733  -5.014 H92  FPG 22 
FPG H93  3H9  H 0 1 N N N 19.214 57.879 -57.017 4.594  2.009  -5.813 H93  FPG 23 
FPG H7   H7   H 0 1 N N N 21.692 58.244 -55.682 2.951  3.716  -4.979 H7   FPG 24 
FPG H61  1H6  H 0 1 N N N 21.103 57.048 -54.269 1.381  3.126  -3.160 H61  FPG 25 
FPG H62  2H6  H 0 1 N N N 20.574 55.730 -55.410 1.809  1.424  -3.290 H62  FPG 26 
FPG H81  1H8  H 0 1 N N N 21.582 57.595 -58.389 3.741  3.714  -2.628 H81  FPG 27 
FPG H82  2H8  H 0 1 N N N 22.729 58.493 -57.339 4.243  2.020  -2.778 H82  FPG 28 
FPG H83  3H8  H 0 1 N N N 22.752 56.697 -57.364 5.049  3.276  -3.735 H83  FPG 29 
FPG H2   H2   H 0 1 N N N 23.036 54.083 -53.079 -3.483 1.900  -3.841 H2   FPG 30 
FPG H11  1H1  H 0 1 N N N 20.688 54.630 -51.300 -2.910 -1.058 -4.396 H11  FPG 31 
FPG H12  2H1  H 0 1 N N N 20.243 55.528 -52.791 -2.414 -0.180 -2.928 H12  FPG 32 
FPG H13  3H1  H 0 1 N N N 20.209 53.732 -52.780 -4.129 -0.415 -3.309 H13  FPG 33 
FPG H101 1H10 H 0 0 N N N 22.166 56.438 -50.679 -2.213 0.345  -7.103 H101 FPG 34 
FPG H102 2H10 H 0 0 N N N 22.993 57.675 -51.685 -1.432 -0.609 -5.827 H102 FPG 35 
FPG H103 3H10 H 0 0 N N N 21.339 57.125 -52.118 -0.525 0.617  -6.738 H103 FPG 36 
FPG H51  1H5  H 0 1 N N N 22.593 54.822 -55.165 0.919  1.408  -5.647 H51  FPG 37 
FPG H52  2H5  H 0 1 N N N 23.257 56.259 -56.051 0.471  3.109  -5.468 H52  FPG 38 
FPG H41  1H4  H 0 1 N N N 24.506 56.050 -54.035 -1.035 2.513  -3.562 H41  FPG 39 
FPG H42  2H4  H 0 1 N N N 23.325 57.437 -53.819 -0.542 0.848  -3.659 H42  FPG 40 
FPG HO2A HO2A H 0 0 N N N 23.215 54.647 -48.757 -2.059 5.542  -6.823 HO2A FPG 41 
FPG HO2B HO2B H 0 0 N N N 24.167 50.902 -48.503 -4.681 5.622  -1.840 HO2B FPG 42 
FPG HO1B HO1B H 0 0 N N N 26.824 52.360 -50.133 -7.011 3.980  -2.972 HO1B FPG 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 
FPG C9  C7   SING N N 1  
FPG C9  H91  SING N N 2  
FPG C9  H92  SING N N 3  
FPG C9  H93  SING N N 4  
FPG C7  C8   SING N N 5  
FPG C7  C6   SING N N 6  
FPG C7  H7   SING N N 7  
FPG C6  C5   SING N N 8  
FPG C6  H61  SING N N 9  
FPG C6  H62  SING N N 10 
FPG C8  H81  SING N N 11 
FPG C8  H82  SING N N 12 
FPG C8  H83  SING N N 13 
FPG C2  F    SING N N 14 
FPG C2  C3   SING N N 15 
FPG C2  C1   SING N N 16 
FPG C2  H2   SING N N 17 
FPG C1  H11  SING N N 18 
FPG C1  H12  SING N N 19 
FPG C1  H13  SING N N 20 
FPG C10 C3   SING N N 21 
FPG C10 H101 SING N N 22 
FPG C10 H102 SING N N 23 
FPG C10 H103 SING N N 24 
FPG C5  C4   SING N N 25 
FPG C5  H51  SING N N 26 
FPG C5  H52  SING N N 27 
FPG C4  C3   SING N N 28 
FPG C4  H41  SING N N 29 
FPG C4  H42  SING N N 30 
FPG C3  O1   SING N N 31 
FPG O1  PA   SING N N 32 
FPG PA  O3A  SING N N 33 
FPG PA  O1A  DOUB N N 34 
FPG PA  O2A  SING N N 35 
FPG O2A HO2A SING N N 36 
FPG O3A PB   SING N N 37 
FPG PB  O3B  DOUB N N 38 
FPG PB  O1B  SING N N 39 
FPG PB  O2B  SING N N 40 
FPG O2B HO2B SING N N 41 
FPG O1B HO1B 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 
FPG SMILES           ACDLabs              10.04 O=P(OP(=O)(OC(C(F)C)(C)CCCC(C)C)O)(O)O                                                                                                      
FPG 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+/m1/s1/f/h12-13,15H 
FPG InChIKey         InChI                1.02b JUOIVVAWJCVSPX-OTRUJNQXDQ                                                                                                                   
FPG SMILES_CANONICAL CACTVS               3.341 CC(C)CCC[C@](C)(O[P@](O)(=O)O[P](O)(O)=O)[C@@H](C)F                                                                                         
FPG SMILES           CACTVS               3.341 CC(C)CCC[C](C)(O[P](O)(=O)O[P](O)(O)=O)[CH](C)F                                                                                             
FPG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)CCC[C@@](C)(C(C)F)O[P@@](=O)(O)OP(=O)(O)O                                                                                              
FPG 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 
FPG "SYSTEMATIC NAME" ACDLabs              10.04 "(1S)-1-[(1R)-1-fluoroethyl]-1,5-dimethylhexyl trihydrogen diphosphate" 
FPG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3S)-2-fluoro-3,7-dimethyl-octan-3-yl] phosphono hydrogen phosphate"  
# 
