data_AFP
# 
_chem_comp.id                                    AFP 
_chem_comp.name                                  "ALPHA FRUCTOSE 1,6-DIPHOSPHATE" 
_chem_comp.type                                  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                     AFP 
_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        1FBH 
_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 
AFP P1   P1   P 0 1 N N N 40.100 88.215 26.172 -1.255 -0.047 3.954  P1   AFP 1  
AFP O1P  O1P  O 0 1 N N N 40.380 86.825 25.752 -0.279 -0.020 5.066  O1P  AFP 2  
AFP O2P  O2P  O 0 1 N N N 40.751 88.749 27.399 -2.578 0.765  4.380  O2P  AFP 3  
AFP O3P  O3P  O 0 1 N N N 40.436 89.144 24.920 -1.647 -1.573 3.622  O3P  AFP 4  
AFP O1   O1   O 0 1 N N N 38.537 88.431 26.424 -0.602 0.634  2.650  O1   AFP 5  
AFP C1   C1   C 0 1 N N N 37.668 88.874 25.393 0.560  -0.128 2.323  C1   AFP 6  
AFP C2   C2   C 0 1 N N S 37.195 90.270 25.733 1.232  0.470  1.085  C2   AFP 7  
AFP O2   O2   O 0 1 N Y N 38.318 91.042 26.073 1.570  1.838  1.318  O2   AFP 8  
AFP C3   C3   C 0 1 N N S 36.400 90.978 24.645 2.493  -0.340 0.713  C3   AFP 9  
AFP O3   O3   O 0 1 N N N 36.874 90.598 23.368 2.400  -1.675 1.213  O3   AFP 10 
AFP C4   C4   C 0 1 N N S 34.958 90.549 24.956 2.497  -0.339 -0.831 C4   AFP 11 
AFP O4   O4   O 0 1 N N N 33.936 91.424 24.489 3.673  0.301  -1.328 O4   AFP 12 
AFP C5   C5   C 0 1 N N R 34.956 90.520 26.493 1.237  0.468  -1.213 C5   AFP 13 
AFP O5   O5   O 0 1 N N N 36.289 90.160 26.859 0.366  0.354  -0.064 O5   AFP 14 
AFP C6   C6   C 0 1 N N N 33.964 89.523 27.036 0.567  -0.128 -2.451 C6   AFP 15 
AFP O6   O6   O 0 1 N N N 33.945 89.651 28.464 -0.632 0.592  -2.739 O6   AFP 16 
AFP P6   P6   P 0 1 N N N 32.608 89.281 29.328 -1.281 -0.086 -4.046 P6   AFP 17 
AFP O4P  O4P  O 0 1 N N N 32.159 87.887 28.904 -1.577 -1.509 -3.768 O4P  AFP 18 
AFP O5P  O5P  O 0 1 N N N 31.541 90.335 29.043 -2.644 0.680  -4.428 O5P  AFP 19 
AFP O6P  O6P  O 0 1 N N N 33.125 89.364 30.746 -0.245 0.015  -5.274 O6P  AFP 20 
AFP HOP2 2HOP H 0 0 N N N 40.571 89.642 27.669 -2.936 0.325  5.163  HOP2 AFP 21 
AFP HOP3 3HOP H 0 0 N N N 40.256 90.037 25.190 -2.283 -1.546 2.894  HOP3 AFP 22 
AFP H11  1H1  H 0 1 N N N 36.824 88.168 25.211 0.272  -1.159 2.117  H11  AFP 23 
AFP H12  2H1  H 0 1 N N N 38.136 88.815 24.383 1.256  -0.106 3.161  H12  AFP 24 
AFP HO2  HO2  H 0 1 N N N 38.021 91.919 26.287 0.748  2.295  1.545  HO2  AFP 25 
AFP H3   H3   H 0 1 N N N 36.489 92.089 24.629 3.388  0.148  1.098  H3   AFP 26 
AFP HO3  HO3  H 0 1 N N N 36.378 91.040 22.689 3.183  -2.147 0.899  HO3  AFP 27 
AFP H4   H4   H 0 1 N N N 34.717 89.590 24.441 2.428  -1.358 -1.213 H4   AFP 28 
AFP HO4  HO4  H 0 1 N N N 33.044 91.159 24.681 4.427  -0.229 -1.035 HO4  AFP 29 
AFP H5   H5   H 0 1 N N N 34.651 91.506 26.916 1.497  1.512  -1.389 H5   AFP 30 
AFP H61  1H6  H 0 1 N N N 34.171 88.481 26.699 1.246  -0.058 -3.301 H61  AFP 31 
AFP H62  2H6  H 0 1 N N N 32.952 89.629 26.580 0.326  -1.175 -2.265 H62  AFP 32 
AFP HOP5 5HOP H 0 0 N N N 30.764 90.120 29.545 -2.999 0.243  -5.215 HOP5 AFP 33 
AFP HOP6 6HOP H 0 0 N N N 32.348 89.149 31.248 -0.079 0.956  -5.423 HOP6 AFP 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 
AFP P1  O1P  DOUB N N 1  
AFP P1  O2P  SING N N 2  
AFP P1  O3P  SING N N 3  
AFP P1  O1   SING N N 4  
AFP O2P HOP2 SING N N 5  
AFP O3P HOP3 SING N N 6  
AFP O1  C1   SING N N 7  
AFP C1  C2   SING N N 8  
AFP C1  H11  SING N N 9  
AFP C1  H12  SING N N 10 
AFP C2  O2   SING N N 11 
AFP C2  C3   SING N N 12 
AFP C2  O5   SING N N 13 
AFP O2  HO2  SING N N 14 
AFP C3  O3   SING N N 15 
AFP C3  C4   SING N N 16 
AFP C3  H3   SING N N 17 
AFP O3  HO3  SING N N 18 
AFP C4  O4   SING N N 19 
AFP C4  C5   SING N N 20 
AFP C4  H4   SING N N 21 
AFP O4  HO4  SING N N 22 
AFP C5  O5   SING N N 23 
AFP C5  C6   SING N N 24 
AFP C5  H5   SING N N 25 
AFP C6  O6   SING N N 26 
AFP C6  H61  SING N N 27 
AFP C6  H62  SING N N 28 
AFP O6  P6   SING N N 29 
AFP P6  O4P  DOUB N N 30 
AFP P6  O5P  SING N N 31 
AFP P6  O6P  SING N N 32 
AFP O5P HOP5 SING N N 33 
AFP 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 
AFP SMILES           ACDLabs              10.04 O=P(O)(O)OCC1OC(O)(COP(=O)(O)O)C(O)C1O                                                                                                                 
AFP InChI            InChI                1.02b InChI=1/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/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 
AFP InChIKey         InChI                1.02b RNBGYGVWRKECFJ-KSYIAXGFDP                                                                                                                              
AFP SMILES_CANONICAL CACTVS               3.341 O[C@H]1[C@H](O)[C@](O)(CO[P](O)(O)=O)O[C@@H]1CO[P](O)(O)=O                                                                                             
AFP SMILES           CACTVS               3.341 O[CH]1[CH](O)[C](O)(CO[P](O)(O)=O)O[CH]1CO[P](O)(O)=O                                                                                                  
AFP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O                                                                                           
AFP SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(O1)(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 
AFP "SYSTEMATIC NAME" ACDLabs              10.04 1,6-di-O-phosphono-alpha-D-fructofuranose                                                       
AFP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3S,4S,5R)-2,3,4-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate" 
# 
