data_F6R
# 
_chem_comp.id                                    F6R 
_chem_comp.name                                  "FRUCTOSE -6-PHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H13 O9 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-02-21 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        260.136 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F6R 
_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        2BKX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
F6R C1   C1   C 0 1 N N N 29.336 19.668 -18.878 -2.055 1.847  -1.005 C1   F6R 1  
F6R C2   C2   C 0 1 N N N 28.244 19.447 -19.906 -3.037 0.966  -1.754 C2   F6R 2  
F6R C3   C3   C 0 1 N N S 28.347 19.777 -21.401 -3.216 -0.463 -1.246 C3   F6R 3  
F6R C4   C4   C 0 1 N N R 29.519 20.716 -21.750 -1.964 -1.350 -1.314 C4   F6R 4  
F6R C5   C5   C 0 1 N N R 29.600 21.066 -23.227 -2.137 -2.783 -0.775 C5   F6R 5  
F6R C6   C6   C 0 1 N N N 30.804 21.951 -23.529 -0.837 -3.584 -0.861 C6   F6R 6  
F6R O1   O1   O 0 1 N N N 29.109 18.907 -17.676 -1.996 3.131  -1.594 O1   F6R 7  
F6R O2   O2   O 0 1 N N N 27.191 19.018 -19.488 -3.682 1.396  -2.712 O2   F6R 8  
F6R O3   O3   O 0 1 N N N 27.170 20.462 -21.791 -4.242 -1.081 -2.014 O3   F6R 9  
F6R O4   O4   O 0 1 N N N 29.371 21.912 -20.992 -1.453 -1.391 -2.643 O4   F6R 10 
F6R O5   O5   O 0 1 N N N 29.621 19.904 -24.047 -2.539 -2.743 0.594  O5   F6R 11 
F6R O6   O6   O 0 1 N N N 31.999 21.193 -23.286 -1.078 -4.902 -0.379 O6   F6R 12 
F6R P    P    P 0 1 N N N 33.407 21.943 -23.288 0.153  -5.949 -0.369 P    F6R 13 
F6R O1P  O1P  O 0 1 N N N 33.429 22.820 -22.066 1.318  -5.167 0.434  O1P  F6R 14 
F6R O2P  O2P  O 0 1 N N N 33.436 22.769 -24.546 0.666  -5.909 -1.901 O2P  F6R 15 
F6R O3P  O3P  O 0 1 N N N 34.458 20.882 -23.236 -0.180 -7.316 0.153  O3P  F6R 16 
F6R H1C1 1H1C H 0 0 N N N 29.465 20.752 -18.652 -2.365 1.949  0.038  H1C1 F6R 17 
F6R H1C2 2H1C H 0 0 N N N 30.343 19.456 -19.306 -1.057 1.407  -1.056 H1C2 F6R 18 
F6R H3   H3   H 0 1 N N N 28.440 18.832 -21.986 -3.572 -0.398 -0.211 H3   F6R 19 
F6R H4   H4   H 0 1 N N N 30.472 20.221 -21.450 -1.192 -0.871 -0.697 H4   F6R 20 
F6R H5   H5   H 0 1 N N N 28.683 21.645 -23.487 -2.928 -3.300 -1.329 H5   F6R 21 
F6R H6C1 1H6C H 0 0 N N N 30.783 22.910 -22.961 -0.486 -3.666 -1.895 H6C1 F6R 22 
F6R H6C2 2H6C H 0 0 N N N 30.772 22.381 -24.557 -0.055 -3.134 -0.242 H6C2 F6R 23 
F6R H1   H1   H 0 1 N N N 29.793 19.045 -17.032 -1.059 3.323  -1.773 H1   F6R 24 
F6R HA   HA   H 0 1 N N N 27.234 20.666 -22.717 -4.024 -0.926 -2.947 HA   F6R 25 
F6R HB   HB   H 0 1 N N N 30.093 22.491 -21.207 -0.532 -1.687 -2.576 HB   F6R 26 
F6R HC   HC   H 0 1 N N N 29.672 20.123 -24.970 -1.744 -2.534 1.107  HC   F6R 27 
F6R HO1  HO1  H 0 1 N N N 33.434 22.277 -21.286 2.158  -5.636 0.628  HO1  F6R 28 
F6R HO2  HO2  H 0 1 N N N 33.442 23.692 -24.320 1.363  -6.538 -2.185 HO2  F6R 29 
# 
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 
F6R C1  C2   SING N N 1  
F6R C1  O1   SING N N 2  
F6R C1  H1C1 SING N N 3  
F6R C1  H1C2 SING N N 4  
F6R C2  C3   SING N N 5  
F6R C2  O2   DOUB N N 6  
F6R C3  C4   SING N N 7  
F6R C3  O3   SING N N 8  
F6R C3  H3   SING N N 9  
F6R C4  C5   SING N N 10 
F6R C4  O4   SING N N 11 
F6R C4  H4   SING N N 12 
F6R C5  C6   SING N N 13 
F6R C5  O5   SING N N 14 
F6R C5  H5   SING N N 15 
F6R C6  O6   SING N N 16 
F6R C6  H6C1 SING N N 17 
F6R C6  H6C2 SING N N 18 
F6R O1  H1   SING N N 19 
F6R O3  HA   SING N N 20 
F6R O4  HB   SING N N 21 
F6R O5  HC   SING N N 22 
F6R O6  P    SING N N 23 
F6R P   O1P  SING N N 24 
F6R P   O2P  SING N N 25 
F6R P   O3P  DOUB N N 26 
F6R HO1 O1P  SING N N 27 
F6R HO2 O2P  SING N N 28 
# 
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 
F6R SMILES           ACDLabs              10.04 O=P(O)(O)OCC(O)C(O)C(O)C(=O)CO                                                                                    
F6R InChI            InChI                1.02b InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1/f/h12-13H 
F6R InChIKey         InChI                1.02b GSXOAOHZAIYLCY-FLKUXRHSDZ                                                                                         
F6R SMILES_CANONICAL CACTVS               3.341 OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O                                                                     
F6R SMILES           CACTVS               3.341 OCC(=O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O                                                                         
F6R SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O                                                                     
F6R SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(C(C(=O)CO)O)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 
F6R "SYSTEMATIC NAME" ACDLabs              10.04 6-O-phosphono-D-fructose                                             
F6R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxo-hexyl] dihydrogen phosphate" 
# 
