data_6PG
# 
_chem_comp.id                                    6PG 
_chem_comp.name                                  "6-PHOSPHOGLUCONIC ACID" 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H13 O10 P" 
_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                        276.135 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6PG 
_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        1DQR 
_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 
6PG C1   C1   C 0 1 N N N -10.204 -15.008 39.191 0.231  -0.201 -4.679 C1   6PG 1  
6PG C2   C2   C 0 1 N N R -10.608 -15.962 38.050 -0.349 -0.651 -3.363 C2   6PG 2  
6PG C3   C3   C 0 1 N N S -9.342  -16.384 37.196 0.387  0.044  -2.216 C3   6PG 3  
6PG C4   C4   C 0 1 N N R -9.128  -17.928 37.197 -0.202 -0.411 -0.880 C4   6PG 4  
6PG C5   C5   C 0 1 N N R -8.494  -18.464 35.910 0.534  0.283  0.266  C5   6PG 5  
6PG C6   C6   C 0 1 N N N -8.341  -19.987 35.863 -0.055 -0.172 1.602  C6   6PG 6  
6PG O1A  O1A  O 0 1 N N N -10.578 -15.209 40.315 -0.470 0.352  -5.491 O1A  6PG 7  
6PG O1   O1   O 0 1 N N N -9.519  -14.058 38.956 1.528  -0.417 -4.949 O1   6PG 8  
6PG O2   O2   O 0 1 N N N -11.267 -17.114 38.571 -1.736 -0.311 -3.313 O2   6PG 9  
6PG O3   O3   O 0 1 N N N -8.178  -15.724 37.709 0.238  1.459  -2.344 O3   6PG 10 
6PG O4   O4   O 0 1 N N N -8.258  -18.284 38.267 -1.589 -0.072 -0.831 O4   6PG 11 
6PG O5   O5   O 0 1 N N N -9.340  -18.097 34.838 1.921  -0.056 0.216  O5   6PG 12 
6PG O6   O6   O 0 1 N N N -9.467  -20.590 36.523 0.632  0.476  2.672  O6   6PG 13 
6PG P    P    P 0 1 N N N -9.266  -22.036 36.996 -0.035 -0.046 4.040  P    6PG 14 
6PG O1P  O1P  O 0 1 N N N -8.663  -22.864 35.826 0.116  -1.516 4.133  O1P  6PG 15 
6PG O2P  O2P  O 0 1 N N N -8.285  -22.036 38.211 0.695  0.648  5.295  O2P  6PG 16 
6PG O3P  O3P  O 0 1 N N N -10.655 -22.631 37.421 -1.600 0.332  4.053  O3P  6PG 17 
6PG H2   H2   H 0 1 N N N -11.317 -15.423 37.379 -0.236 -1.730 -3.265 H2   6PG 18 
6PG H3   H3   H 0 1 N N N -9.519  -16.073 36.139 1.445  -0.214 -2.254 H3   6PG 19 
6PG H4   H4   H 0 1 N N N -10.144 -18.375 37.299 -0.089 -1.491 -0.783 H4   6PG 20 
6PG H5   H5   H 0 1 N N N -7.468  -18.031 35.852 0.420  1.363  0.168  H5   6PG 21 
6PG H61  1H6  H 0 1 N N N -8.203  -20.368 34.824 -1.113 0.086  1.639  H61  6PG 22 
6PG H62  2H6  H 0 1 N N N -7.367  -20.329 36.285 0.057  -1.252 1.699  H62  6PG 23 
6PG HO1  HO1  H 0 1 N N N -9.270  -13.469 39.659 1.900  -0.128 -5.793 HO1  6PG 24 
6PG HO2  HO2  H 0 1 N N N -11.516 -17.702 37.867 -1.792 0.649  -3.403 HO2  6PG 25 
6PG HO3  HO3  H 0 1 N N N -7.418  -15.977 37.196 -0.709 1.646  -2.306 HO3  6PG 26 
6PG HO4  HO4  H 0 1 N N N -8.127  -19.225 38.267 -1.645 0.889  -0.920 HO4  6PG 27 
6PG HO5  HO5  H 0 1 N N N -8.946  -18.429 34.039 1.976  -1.017 0.305  HO5  6PG 28 
6PG HOP2 2HOP H 0 0 N N N -8.160  -22.931 38.503 0.265  0.308  6.092  HOP2 6PG 29 
6PG HOP3 3HOP H 0 0 N N N -10.530 -23.526 37.713 -1.654 1.296  3.991  HOP3 6PG 30 
# 
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 
6PG C1  C2   SING N N 1  
6PG C1  O1A  DOUB N N 2  
6PG C1  O1   SING N N 3  
6PG C2  C3   SING N N 4  
6PG C2  O2   SING N N 5  
6PG C2  H2   SING N N 6  
6PG C3  C4   SING N N 7  
6PG C3  O3   SING N N 8  
6PG C3  H3   SING N N 9  
6PG C4  C5   SING N N 10 
6PG C4  O4   SING N N 11 
6PG C4  H4   SING N N 12 
6PG C5  C6   SING N N 13 
6PG C5  O5   SING N N 14 
6PG C5  H5   SING N N 15 
6PG C6  O6   SING N N 16 
6PG C6  H61  SING N N 17 
6PG C6  H62  SING N N 18 
6PG O1  HO1  SING N N 19 
6PG O2  HO2  SING N N 20 
6PG O3  HO3  SING N N 21 
6PG O4  HO4  SING N N 22 
6PG O5  HO5  SING N N 23 
6PG O6  P    SING N N 24 
6PG P   O1P  DOUB N N 25 
6PG P   O2P  SING N N 26 
6PG P   O3P  SING N N 27 
6PG O2P HOP2 SING N N 28 
6PG O3P HOP3 SING N N 29 
# 
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 
6PG SMILES           ACDLabs              10.04 O=P(O)(O)OCC(O)C(O)C(O)C(O)C(=O)O                                                                                                  
6PG InChI            InChI                1.02b InChI=1/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1/f/h11,13-14H 
6PG InChIKey         InChI                1.02b BIRSGZKFKXLSJQ-ZDCMNOGBDH                                                                                                          
6PG SMILES_CANONICAL CACTVS               3.341 O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O                                                                              
6PG SMILES           CACTVS               3.341 O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](O)C(O)=O                                                                                    
6PG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O                                                                               
6PG SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(C(C(C(=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 
6PG "SYSTEMATIC NAME" ACDLabs              10.04 "6-O-phosphono-D-gluconic acid"                                   
6PG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxy-hexanoic acid" 
# 
