data_FDQ
# 
_chem_comp.id                                    FDQ 
_chem_comp.name                                  D-GLUCO-2,5-ANHYDRO-1-DEOXY-1-PHOSPHONOHEXITOL-6-PHOSPHATE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H14 O10 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-04-06 
_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                        308.117 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FDQ 
_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        1C81 
_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 
FDQ P1   P1   P 0 1 N N N -49.809 23.427 34.059 3.312  -1.316 0.056  P1   FDQ 1  
FDQ O1P  O1P  O 0 1 N N N -49.323 23.829 35.428 2.098  -2.158 0.155  O1P  FDQ 2  
FDQ O2P  O2P  O 0 1 N N N -49.786 24.597 33.142 4.366  -2.010 -0.943 O2P  FDQ 3  
FDQ O3P  O3P  O 0 1 N N N -51.213 23.014 34.163 3.977  -1.160 1.514  O3P  FDQ 4  
FDQ C21  C21  C 0 1 N N N -49.125 22.362 33.316 2.860  0.329  -0.585 C21  FDQ 5  
FDQ C2   C2   C 0 1 N N R -48.697 22.207 31.905 1.766  0.937  0.296  C2   FDQ 6  
FDQ C3   C3   C 0 1 N N S -47.272 22.721 31.552 1.455  2.382  -0.153 C3   FDQ 7  
FDQ O3   O3   O 0 1 N N N -46.730 23.752 32.449 1.810  2.571  -1.524 O3   FDQ 8  
FDQ C4   C4   C 0 1 N N S -46.432 21.430 31.456 -0.073 2.512  0.034  C4   FDQ 9  
FDQ O4   O4   O 0 1 N N N -45.417 21.430 30.523 -0.376 3.537  0.983  O4   FDQ 10 
FDQ C5   C5   C 0 1 N N R -47.416 20.286 31.230 -0.508 1.131  0.572  C5   FDQ 11 
FDQ O5   O5   O 0 1 N N N -48.717 20.804 31.513 0.523  0.221  0.124  O5   FDQ 12 
FDQ C6   C6   C 0 1 N N N -47.043 19.154 32.138 -1.864 0.727  -0.011 C6   FDQ 13 
FDQ O6   O6   O 0 1 N N N -47.512 17.924 31.525 -2.262 -0.532 0.536  O6   FDQ 14 
FDQ P2   P2   P 0 1 N N N -46.615 16.925 30.630 -3.688 -0.893 -0.117 P2   FDQ 15 
FDQ O4P  O4P  O 0 1 N N N -45.357 17.617 30.231 -3.578 -0.861 -1.592 O4P  FDQ 16 
FDQ O5P  O5P  O 0 1 N N N -46.313 15.668 31.402 -4.138 -2.365 0.356  O5P  FDQ 17 
FDQ O6P  O6P  O 0 1 N N N -47.388 16.508 29.411 -4.786 0.183  0.363  O6P  FDQ 18 
FDQ HOP2 2HOP H 0 0 N N N -49.781 25.399 33.651 4.579  -2.876 -0.568 HOP2 FDQ 19 
FDQ HOP3 3HOP H 0 0 N N N -51.450 22.925 35.079 4.762  -0.607 1.405  HOP3 FDQ 20 
FDQ H211 1H21 H 0 0 N N N -49.985 21.678 33.260 2.492  0.233  -1.606 H211 FDQ 21 
FDQ H212 2H21 H 0 0 N N N -48.170 22.283 33.856 3.736  0.977  -0.574 H212 FDQ 22 
FDQ H2   H2   H 0 1 N N N -49.424 22.832 31.365 2.071  0.922  1.343  H2   FDQ 23 
FDQ H3   H3   H 0 1 N N N -47.268 23.288 30.609 1.979  3.099  0.479  H3   FDQ 24 
FDQ HO3  HO3  H 0 1 N N N -46.613 23.387 33.318 1.537  3.467  -1.762 HO3  FDQ 25 
FDQ H4   H4   H 0 1 N N N -45.873 21.323 32.397 -0.558 2.721  -0.920 H4   FDQ 26 
FDQ HO4  HO4  H 0 1 N N N -45.790 21.430 29.649 -0.056 4.369  0.608  HO4  FDQ 27 
FDQ H5   H5   H 0 1 N N N -47.398 19.900 30.200 -0.553 1.147  1.661  H5   FDQ 28 
FDQ H61  1H6  H 0 1 N N N -47.501 19.289 33.129 -2.607 1.484  0.241  H61  FDQ 29 
FDQ H62  2H6  H 0 1 N N N -45.951 19.119 32.268 -1.783 0.644  -1.094 H62  FDQ 30 
FDQ HOP5 5HOP H 0 0 N N N -46.249 14.935 30.802 -4.994 -2.541 -0.056 HOP5 FDQ 31 
FDQ HOP6 6HOP H 0 0 N N N -48.307 16.420 29.633 -4.826 0.130  1.328  HOP6 FDQ 32 
# 
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 
FDQ P1  O1P  DOUB N N 1  
FDQ P1  O2P  SING N N 2  
FDQ P1  O3P  SING N N 3  
FDQ P1  C21  SING N N 4  
FDQ O2P HOP2 SING N N 5  
FDQ O3P HOP3 SING N N 6  
FDQ C21 C2   SING N N 7  
FDQ C21 H211 SING N N 8  
FDQ C21 H212 SING N N 9  
FDQ C2  C3   SING N N 10 
FDQ C2  O5   SING N N 11 
FDQ C2  H2   SING N N 12 
FDQ C3  O3   SING N N 13 
FDQ C3  C4   SING N N 14 
FDQ C3  H3   SING N N 15 
FDQ O3  HO3  SING N N 16 
FDQ C4  O4   SING N N 17 
FDQ C4  C5   SING N N 18 
FDQ C4  H4   SING N N 19 
FDQ O4  HO4  SING N N 20 
FDQ C5  O5   SING N N 21 
FDQ C5  C6   SING N N 22 
FDQ C5  H5   SING N N 23 
FDQ C6  O6   SING N N 24 
FDQ C6  H61  SING N N 25 
FDQ C6  H62  SING N N 26 
FDQ O6  P2   SING N N 27 
FDQ P2  O4P  DOUB N N 28 
FDQ P2  O5P  SING N N 29 
FDQ P2  O6P  SING N N 30 
FDQ O5P HOP5 SING N N 31 
FDQ O6P HOP6 SING N N 32 
# 
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 
FDQ SMILES           ACDLabs              10.04 O=P(OCC1OC(C(O)C1O)CP(=O)(O)O)(O)O                                                                                                         
FDQ InChI            InChI                1.02b InChI=1/C6H14O10P2/c7-5-3(1-15-18(12,13)14)16-4(6(5)8)2-17(9,10)11/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6-/m1/s1/f/h9-10,12-13H 
FDQ InChIKey         InChI                1.02b YBOWGOLYQKBCFB-AATVURDODJ                                                                                                                  
FDQ SMILES_CANONICAL CACTVS               3.341 O[C@H]1[C@H](O)[C@H](C[P](O)(O)=O)O[C@@H]1CO[P](O)(O)=O                                                                                    
FDQ SMILES           CACTVS               3.341 O[CH]1[CH](O)[CH](C[P](O)(O)=O)O[CH]1CO[P](O)(O)=O                                                                                         
FDQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@@H](O1)CP(=O)(O)O)O)O)OP(=O)(O)O                                                                                  
FDQ SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(O1)CP(=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 
FDQ "SYSTEMATIC NAME" ACDLabs              10.04 2,5-anhydro-1-deoxy-1-phosphono-6-O-phosphono-D-glucitol                               
FDQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methylphosphonic acid" 
# 
