data_G16
# 
_chem_comp.id                                    G16 
_chem_comp.name                                  "ALPHA-D-GLUCOSE 1,6-BISPHOSPHATE" 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H13 O12 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     1999-08-11 
_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                        339.108 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G16 
_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        1C47 
_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 
G16 C1     C1   C 0  1 N N R 39.366 69.121 75.354 1.811  0.014  -0.790 C1     G16 1  
G16 C2     C2   C 0  1 N N R 39.786 70.518 74.850 2.526  1.368  -0.814 C2     G16 2  
G16 C3     C3   C 0  1 N N S 38.668 71.116 73.982 1.945  2.258  0.290  C3     G16 3  
G16 C4     C4   C 0  1 N N S 38.148 70.153 72.891 0.422  2.317  0.127  C4     G16 4  
G16 C5     C5   C 0  1 N N R 37.783 68.725 73.439 -0.131 0.891  0.082  C5     G16 5  
G16 C6     C6   C 0  1 N N N 37.476 67.780 72.225 -1.654 0.939  -0.049 C6     G16 6  
G16 O1     O1   O 0  1 N N N 38.331 69.409 76.266 1.993  -0.591 0.491  O1     G16 7  
G16 O2     O2   O 0  1 N N N 40.013 71.433 75.958 3.924  1.174  -0.595 O2     G16 8  
G16 O3     O3   O 0  1 N N N 39.328 72.204 73.305 2.490  3.574  0.181  O3     G16 9  
G16 O4     O4   O 0  1 N N N 37.153 70.723 72.203 -0.151 3.019  1.232  O4     G16 10 
G16 O5     O5   O 0  1 N N N 38.931 68.290 74.244 0.418  0.195  -1.036 O5     G16 11 
G16 O6     O6   O 0  1 N N N 38.315 68.045 71.227 -2.181 -0.387 0.026  O6     G16 12 
G16 P      P    P 0  1 N N N 37.882 67.858 69.751 -3.780 -0.261 -0.118 P      G16 13 
G16 O1P    O1P  O 0  1 N N N 37.138 66.522 69.604 -4.107 0.471  -1.362 O1P    G16 14 
G16 O2P    O2P  O 0  1 N N N 39.133 67.838 68.856 -4.431 -1.733 -0.174 O2P    G16 15 
G16 O3P    O3P  O 0  1 N N N 36.985 69.013 69.324 -4.371 0.540  1.147  O3P    G16 16 
G16 "P'"   P*   P 0  1 N N N 38.164 68.632 77.522 1.985  -2.184 0.258  "P'"   G16 17 
G16 O1X    O1P* O 0  1 N N N 39.463 67.962 77.924 2.316  -2.931 1.646  O1X    G16 18 
G16 O2X    O2P* O 0  1 N N N 37.673 69.527 78.630 0.592  -2.625 -0.243 O2X    G16 19 
G16 O3X    O3P* O -1 1 N N N 37.125 67.541 77.303 3.053  -2.556 -0.794 O3X    G16 20 
G16 H1     H1   H 0  1 N N N 40.188 68.540 75.832 2.234  -0.632 -1.560 H1     G16 21 
G16 H2     H2   H 0  1 N N N 40.727 70.391 74.266 2.371  1.845  -1.782 H2     G16 22 
G16 H3     H3   H 0  1 N N N 37.789 71.382 74.614 2.192  1.839  1.265  H3     G16 23 
G16 H4     H4   H 0  1 N N N 38.988 69.967 72.181 0.174  2.834  -0.801 H4     G16 24 
G16 H5     H5   H 0  1 N N N 36.870 68.714 74.079 0.138  0.369  1.000  H5     G16 25 
G16 H61    1H6  H 0  1 N N N 37.495 66.703 72.515 -2.069 1.541  0.759  H61    G16 26 
G16 H62    2H6  H 0  1 N N N 36.409 67.840 71.904 -1.923 1.383  -1.008 H62    G16 27 
G16 HO2    HO2  H 0  1 N N N 40.271 72.292 75.647 4.243  0.606  -1.310 HO2    G16 28 
G16 HO3    HO3  H 0  1 N N N 38.636 72.573 72.768 3.448  3.490  0.285  HO3    G16 29 
G16 HO4    HO4  H 0  1 N N N 36.833 70.131 71.532 0.229  3.908  1.226  HO4    G16 30 
G16 HOP2   2HOP H 0  0 N N N 38.867 67.723 67.951 -5.387 -1.612 -0.260 HOP2   G16 31 
G16 HOP3   3HOP H 0  0 N N N 36.719 68.898 68.419 -4.137 0.031  1.935  HOP3   G16 32 
G16 "HO1'" HO1* H 0  0 N N N 39.356 67.465 78.726 2.302  -3.880 1.463  "HO1'" G16 33 
# 
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 
G16 C1   C2     SING N N 1  
G16 C1   O1     SING N N 2  
G16 C1   O5     SING N N 3  
G16 C1   H1     SING N N 4  
G16 C2   C3     SING N N 5  
G16 C2   O2     SING N N 6  
G16 C2   H2     SING N N 7  
G16 C3   C4     SING N N 8  
G16 C3   O3     SING N N 9  
G16 C3   H3     SING N N 10 
G16 C4   C5     SING N N 11 
G16 C4   O4     SING N N 12 
G16 C4   H4     SING N N 13 
G16 C5   C6     SING N N 14 
G16 C5   O5     SING N N 15 
G16 C5   H5     SING N N 16 
G16 C6   O6     SING N N 17 
G16 C6   H61    SING N N 18 
G16 C6   H62    SING N N 19 
G16 O1   "P'"   SING N N 20 
G16 O2   HO2    SING N N 21 
G16 O3   HO3    SING N N 22 
G16 O4   HO4    SING N N 23 
G16 O6   P      SING N N 24 
G16 P    O1P    DOUB N N 25 
G16 P    O2P    SING N N 26 
G16 P    O3P    SING N N 27 
G16 O2P  HOP2   SING N N 28 
G16 O3P  HOP3   SING N N 29 
G16 "P'" O1X    SING N N 30 
G16 "P'" O2X    DOUB N N 31 
G16 "P'" O3X    SING N N 32 
G16 O1X  "HO1'" 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 
G16 SMILES           ACDLabs              10.04 O=P([O-])(OC1OC(C(O)C(O)C1O)COP(=O)(O)O)O                                                                                                                          
G16 InChI            InChI                1.02b InChI=1/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/p-1/t2-,3-,4+,5-,6-/m1/s1/fC6H13O12P2/h10-11,13H/q-1 
G16 InChIKey         InChI                1.02b RWHOZGRAXYWRNX-DPVNAYJDDS                                                                                                                                          
G16 SMILES_CANONICAL CACTVS               3.341 O[C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H](O[P](O)([O-])=O)[C@@H]1O                                                                                                
G16 SMILES           CACTVS               3.341 O[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH](O[P](O)([O-])=O)[CH]1O                                                                                                       
G16 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[P@](=O)(O)[O-])O)O)O)OP(=O)(O)O                                                                                             
G16 SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)OP(=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 
G16 "SYSTEMATIC NAME" ACDLabs              10.04 1-O-(hydroxyphosphinato)-6-O-phosphono-alpha-D-glucopyranose                             
G16 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate" 
# 
