data_2FP
# 
_chem_comp.id                                    2FP 
_chem_comp.name                                  "1,6-FRUCTOSE DIPHOSPHATE (LINEAR FORM)" 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             HETAIN 
_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                     2FP 
_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        4ALD 
_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 
2FP P1   P1  P 0 1 N N N 3.128  34.189 40.797 -0.877 -0.056 5.111  P1   2FP 1  
2FP O1   O1  O 0 1 N N N 2.695  32.885 41.796 0.072  0.681  4.042  O1   2FP 2  
2FP C1   C1  C 0 1 N N N 2.460  32.741 43.096 -0.110 0.010  2.794  C1   2FP 3  
2FP C2   C2  C 0 1 N N R 1.879  31.821 44.031 0.770  0.665  1.728  C2   2FP 4  
2FP O2   O2  O 0 1 N N N 2.339  31.762 45.508 2.141  0.575  2.121  O2   2FP 5  
2FP C3   C3  C 0 1 N N S 0.523  31.124 43.722 0.574  -0.053 0.392  C3   2FP 6  
2FP O3   O3  O 0 1 N N N -0.359 32.417 43.984 0.940  -1.427 0.532  O3   2FP 7  
2FP C4   C4  C 0 1 N N R -0.113 29.740 44.080 1.454  0.602  -0.673 C4   2FP 8  
2FP O4   O4  O 0 1 N N N -1.266 29.749 43.125 2.825  0.512  -0.280 O4   2FP 9  
2FP C5   C5  C 0 1 N N N 0.241  28.231 43.625 1.261  -0.105 -1.990 C5   2FP 10 
2FP O5   O5  O 0 1 N N N 1.839  28.044 43.143 1.962  -1.045 -2.278 O5   2FP 11 
2FP C6   C6  C 0 1 N N N -0.933 27.557 42.736 0.193  0.359  -2.946 C6   2FP 12 
2FP O6   O6  O 0 1 N N N -1.405 26.334 43.437 0.208  -0.464 -4.113 O6   2FP 13 
2FP O11  O11 O 0 1 N N N 3.678  35.550 41.647 -0.721 0.652  6.548  O11  2FP 14 
2FP O12  O12 O 0 1 N N N 1.778  34.775 39.950 -2.409 0.044  4.627  O12  2FP 15 
2FP O13  O13 O 0 1 N N N 4.403  33.907 39.757 -0.487 -1.480 5.218  O13  2FP 16 
2FP P6   P6  P 0 1 N N N -0.256 25.106 43.195 -0.950 0.085  -5.086 P6   2FP 17 
2FP O61  O61 O 0 1 N N N 1.038  24.601 44.036 -0.673 1.496  -5.435 O61  2FP 18 
2FP O62  O62 O 0 1 N N N 0.490  25.378 41.653 -0.991 -0.802 -6.428 O62  2FP 19 
2FP O63  O63 O 0 1 N N N -1.204 23.684 43.209 -2.372 -0.012 -4.335 O63  2FP 20 
2FP H11  1H1 H 0 1 N N N 3.480  32.877 43.523 -1.155 0.078  2.494  H11  2FP 21 
2FP H12  2H1 H 0 1 N N N 1.897  33.676 43.325 0.169  -1.038 2.901  H12  2FP 22 
2FP H2   H2  H 0 1 N N N 2.628  31.135 43.572 0.491  1.714  1.621  H2   2FP 23 
2FP HO2  HO2 H 0 1 N N N 1.954  31.152 46.127 2.346  -0.365 2.204  HO2  2FP 24 
2FP H3   H3  H 0 1 N N N 0.665  30.528 42.789 -0.471 0.015  0.092  H3   2FP 25 
2FP HO3  HO3 H 0 1 N N N -1.187 31.991 43.795 1.870  -1.443 0.797  HO3  2FP 26 
2FP H4   H4  H 0 1 N N N 0.026  29.782 45.185 1.175  1.650  -0.780 H4   2FP 27 
2FP HO4  HO4 H 0 1 N N N -1.652 28.908 43.342 3.031  -0.428 -0.197 HO4  2FP 28 
2FP H61  1H6 H 0 1 N N N -1.761 28.268 42.508 -0.781 0.289  -2.464 H61  2FP 29 
2FP H62A 2H6 H 0 0 N N N -0.614 27.354 41.686 0.385  1.394  -3.229 H62A 2FP 30 
2FP HOB  HOB H 0 1 N N N 3.920  36.279 41.088 -1.305 0.181  7.157  HOB  2FP 31 
2FP HOC  HOC H 0 1 N N N 2.020  35.504 39.391 -2.623 0.986  4.570  HOC  2FP 32 
2FP H62  H62 H 0 1 N N N 1.132  24.691 41.517 -1.697 -0.440 -6.981 H62  2FP 33 
2FP H63  H63 H 0 1 N N N -0.561 22.997 43.073 -2.514 -0.945 -4.126 H63  2FP 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 
2FP P1  O1   SING N N 1  
2FP P1  O11  SING N N 2  
2FP P1  O12  SING N N 3  
2FP P1  O13  DOUB N N 4  
2FP O1  C1   SING N N 5  
2FP C1  C2   SING N N 6  
2FP C1  H11  SING N N 7  
2FP C1  H12  SING N N 8  
2FP C2  O2   SING N N 9  
2FP C2  C3   SING N N 10 
2FP C2  H2   SING N N 11 
2FP O2  HO2  SING N N 12 
2FP C3  O3   SING N N 13 
2FP C3  C4   SING N N 14 
2FP C3  H3   SING N N 15 
2FP O3  HO3  SING N N 16 
2FP C4  O4   SING N N 17 
2FP C4  C5   SING N N 18 
2FP C4  H4   SING N N 19 
2FP O4  HO4  SING N N 20 
2FP C5  O5   DOUB N N 21 
2FP C5  C6   SING N N 22 
2FP C6  O6   SING N N 23 
2FP C6  H61  SING N N 24 
2FP C6  H62A SING N N 25 
2FP O6  P6   SING N N 26 
2FP O11 HOB  SING N N 27 
2FP O12 HOC  SING N N 28 
2FP P6  O61  DOUB N N 29 
2FP P6  O62  SING N N 30 
2FP P6  O63  SING N N 31 
2FP O62 H62  SING N N 32 
2FP O63 H63  SING N N 33 
# 
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 
2FP SMILES           ACDLabs              10.04 O=P(O)(O)OCC(O)C(O)C(O)C(=O)COP(=O)(O)O                                                                                                              
2FP InChI            InChI                1.02b InChI=1/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5+,6+/m1/s1/f/h11-12,14-15H 
2FP InChIKey         InChI                1.02b XPYBSIWDXQFNMH-IYIBLERKDN                                                                                                                            
2FP SMILES_CANONICAL CACTVS               3.341 O[C@H](CO[P](O)(O)=O)[C@H](O)[C@@H](O)C(=O)CO[P](O)(O)=O                                                                                             
2FP SMILES           CACTVS               3.341 O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)C(=O)CO[P](O)(O)=O                                                                                                 
2FP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@H]([C@@H]([C@H](C(=O)COP(=O)(O)O)O)O)O)OP(=O)(O)O                                                                                               
2FP SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(C(C(=O)COP(=O)(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 
2FP "SYSTEMATIC NAME" ACDLabs              10.04 1,6-di-O-phosphono-D-sorbose                                                    
2FP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R)-2,3,4-trihydroxy-5-oxo-6-phosphonooxy-hexyl] dihydrogen phosphate" 
# 
