data_FDP
# 
_chem_comp.id                                    FDP 
_chem_comp.name                                  FRUCTOSE-2,6-DIPHOSPHATE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H14 O12 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        340.116 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FDP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1FRP 
_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 
FDP P1   P1   P 0 1 N N N 21.256 110.454 25.260 1.554  0.730  1.404  P1   FDP 1  
FDP O1P  O1P  O 0 1 N N N 21.483 110.354 23.780 0.812  1.451  0.345  O1P  FDP 2  
FDP O2P  O2P  O 0 1 N N N 20.576 109.183 25.672 2.759  1.654  1.939  O2P  FDP 3  
FDP O3P  O3P  O 0 1 N N N 20.324 111.584 25.563 2.153  -0.637 0.803  O3P  FDP 4  
FDP O1   O1   O 0 1 N N N 21.000 109.239 28.142 1.039  -2.369 2.813  O1   FDP 5  
FDP C1   C1   C 0 1 N N N 21.895 110.409 28.352 -0.291 -1.858 2.912  C1   FDP 6  
FDP C2   C2   C 0 1 N N S 22.886 111.007 27.288 -0.395 -0.551 2.124  C2   FDP 7  
FDP O2   O2   O 0 1 N N N 22.664 110.547 25.949 0.556  0.391  2.621  O2   FDP 8  
FDP C3   C3   C 0 1 N N S 24.366 110.738 27.599 -1.822 0.025  2.253  C3   FDP 9  
FDP O3   O3   O 0 1 N N N 24.764 109.441 27.230 -1.863 1.081  3.215  O3   FDP 10 
FDP C4   C4   C 0 1 N N S 25.159 111.808 26.831 -2.088 0.569  0.823  C4   FDP 11 
FDP O4   O4   O 0 1 N N N 26.451 112.052 27.367 -3.484 0.558  0.519  O4   FDP 12 
FDP C5   C5   C 0 1 N N R 24.201 112.989 26.781 -1.320 -0.468 -0.033 C5   FDP 13 
FDP O5   O5   O 0 1 N N N 22.931 112.437 27.265 -0.153 -0.799 0.735  O5   FDP 14 
FDP C6   C6   C 0 1 N N N 24.195 113.491 25.343 -0.916 0.144  -1.376 C6   FDP 15 
FDP O6   O6   O 0 1 N N N 23.404 114.733 25.207 -0.228 -0.834 -2.157 O6   FDP 16 
FDP P2   P2   P 0 1 N N N 23.665 115.823 24.067 0.165  -0.126 -3.548 P2   FDP 17 
FDP O4P  O4P  O 0 1 N N N 25.110 116.187 24.009 1.037  1.039  -3.279 O4P  FDP 18 
FDP O5P  O5P  O 0 1 N N N 23.197 115.365 22.715 0.947  -1.177 -4.484 O5P  FDP 19 
FDP O6P  O6P  O 0 1 N N N 22.855 117.008 24.470 -1.172 0.366  -4.297 O6P  FDP 20 
FDP HOP2 2HOP H 0 0 N N N 20.432 109.246 26.608 3.331  1.834  1.181  HOP2 FDP 21 
FDP HOP3 3HOP H 0 0 N N N 20.180 111.647 26.499 2.627  -1.074 1.523  HOP3 FDP 22 
FDP HO1  HO1  H 0 1 N N N 20.401 108.877 28.784 1.084  -3.147 3.385  HO1  FDP 23 
FDP H11  1H1  H 0 1 N N N 21.243 111.250 28.686 -0.990 -2.587 2.501  H11  FDP 24 
FDP H12  2H1  H 0 1 N N N 22.502 110.184 29.259 -0.532 -1.673 3.958  H12  FDP 25 
FDP H3   H3   H 0 1 N N N 24.553 110.796 28.696 -2.535 -0.758 2.509  H3   FDP 26 
FDP HO3  HO3  H 0 1 N N N 24.381 109.436 26.319 -2.754 1.454  3.183  HO3  FDP 27 
FDP H4   H4   H 0 1 N N N 25.447 111.499 25.798 -1.669 1.568  0.699  H4   FDP 28 
FDP HO4  HO4  H 0 1 N N N 26.784 112.786 26.823 -3.568 0.800  -0.413 HO4  FDP 29 
FDP H5   H5   H 0 1 N N N 24.459 113.874 27.406 -1.934 -1.355 -0.192 H5   FDP 30 
FDP H61  1H6  H 0 1 N N N 25.231 113.621 24.952 -1.808 0.473  -1.908 H61  FDP 31 
FDP H62  2H6  H 0 1 N N N 23.842 112.703 24.637 -0.260 0.997  -1.203 H62  FDP 32 
FDP HOP5 5HOP H 0 0 N N N 23.352 116.012 22.037 1.164  -0.713 -5.304 HOP5 FDP 33 
FDP HOP6 6HOP H 0 0 N N N 23.010 117.655 23.792 -1.711 -0.420 -4.454 HOP6 FDP 34 
# 
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 
FDP P1  O1P  DOUB N N 1  
FDP P1  O2P  SING N N 2  
FDP P1  O3P  SING N N 3  
FDP P1  O2   SING N N 4  
FDP O2P HOP2 SING N N 5  
FDP O3P HOP3 SING N N 6  
FDP O1  C1   SING N N 7  
FDP O1  HO1  SING N N 8  
FDP C1  C2   SING N N 9  
FDP C1  H11  SING N N 10 
FDP C1  H12  SING N N 11 
FDP C2  O2   SING N N 12 
FDP C2  C3   SING N N 13 
FDP C2  O5   SING N N 14 
FDP C3  O3   SING N N 15 
FDP C3  C4   SING N N 16 
FDP C3  H3   SING N N 17 
FDP O3  HO3  SING N N 18 
FDP C4  O4   SING N N 19 
FDP C4  C5   SING N N 20 
FDP C4  H4   SING N N 21 
FDP O4  HO4  SING N N 22 
FDP C5  O5   SING N N 23 
FDP C5  C6   SING N N 24 
FDP C5  H5   SING N N 25 
FDP C6  O6   SING N N 26 
FDP C6  H61  SING N N 27 
FDP C6  H62  SING N N 28 
FDP O6  P2   SING N N 29 
FDP P2  O4P  DOUB N N 30 
FDP P2  O5P  SING N N 31 
FDP P2  O6P  SING N N 32 
FDP O5P HOP5 SING N N 33 
FDP O6P HOP6 SING N N 34 
# 
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 
FDP SMILES           ACDLabs              10.04 O=P(OC1(OC(C(O)C1O)COP(=O)(O)O)CO)(O)O                                                                                                                 
FDP InChI            InChI                1.02b InChI=1/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1/f/h10-11,13-14H 
FDP InChIKey         InChI                1.02b YXWOAJXNVLXPMU-KSYIAXGFDA                                                                                                                              
FDP SMILES_CANONICAL CACTVS               3.341 OC[C@]1(O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O)O[P](O)(O)=O                                                                                            
FDP SMILES           CACTVS               3.341 OC[C]1(O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O)O[P](O)(O)=O                                                                                                  
FDP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OP(=O)(O)O)O)O)OP(=O)(O)O                                                                                            
FDP SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(O1)(CO)OP(=O)(O)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 
FDP "SYSTEMATIC NAME" ACDLabs              10.04 2,6-di-O-phosphono-beta-D-fructofuranose                                                                 
FDP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(phosphonooxymethyl)oxolan-2-yl] dihydrogen phosphate" 
# 
