data_G6Q
# 
_chem_comp.id                                    G6Q 
_chem_comp.name                                  GLUCOSE-6-PHOSPHATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H13 O9 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-09-14 
_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                        260.136 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G6Q 
_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        1JXA 
_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 
G6Q C1   C1   C 0 1 N N N 10.965 45.968 40.795 0.312  0.002  -4.989 C1   G6Q 1  
G6Q C2   C2   C 0 1 N N R 11.971 46.776 41.630 -0.284 -0.484 -3.694 C2   G6Q 2  
G6Q C3   C3   C 0 1 N N S 11.405 48.038 42.168 0.442  0.173  -2.519 C3   G6Q 3  
G6Q C4   C4   C 0 1 N N R 12.408 49.085 42.632 -0.163 -0.320 -1.204 C4   G6Q 4  
G6Q C5   C5   C 0 1 N N R 11.770 50.011 43.676 0.562  0.337  -0.029 C5   G6Q 5  
G6Q C6   C6   C 0 1 N N N 12.864 50.885 44.206 -0.042 -0.157 1.286  C6   G6Q 6  
G6Q O1   O1   O 0 1 N N N 10.990 44.758 41.069 0.808  -0.784 -5.759 O1   G6Q 7  
G6Q O2   O2   O 0 1 N N N 12.206 45.868 42.718 -1.670 -0.142 -3.649 O2   G6Q 8  
G6Q O3   O3   O 0 1 N N N 10.579 47.818 43.338 0.298  1.592  -2.605 O3   G6Q 9  
G6Q O4   O4   O 0 1 N N N 13.622 48.633 43.068 -1.550 0.021  -1.159 O4   G6Q 10 
G6Q O5   O5   O 0 1 N N N 10.811 50.848 43.026 1.949  -0.004 -0.073 O5   G6Q 11 
G6Q O6   O6   O 0 1 N N N 13.162 51.966 43.299 0.635  0.457  2.383  O6   G6Q 12 
G6Q P    P    P 0 1 N N N 14.682 52.494 43.241 -0.049 -0.104 3.727  P    G6Q 13 
G6Q O1P  O1P  O 0 1 N N N 14.982 53.240 41.985 0.098  -1.576 3.777  O1P  G6Q 14 
G6Q O2P  O2P  O 0 1 N N N 14.938 53.446 44.333 0.670  0.550  5.010  O2P  G6Q 15 
G6Q O3P  O3P  O 0 1 N N N 15.632 51.370 43.334 -1.612 0.278  3.734  O3P  G6Q 16 
G6Q H1   H1   H 0 1 N N N 10.239 46.251 40.014 0.295  1.055  -5.229 H1   G6Q 17 
G6Q H2   H2   H 0 1 N N N 12.863 47.091 41.040 -0.174 -1.567 -3.628 H2   G6Q 18 
G6Q H3   H3   H 0 1 N N N 10.847 48.411 41.278 1.499  -0.087 -2.553 H3   G6Q 19 
G6Q H4   H4   H 0 1 N N N 12.658 49.642 41.699 -0.054 -1.403 -1.138 H4   G6Q 20 
G6Q H5   H5   H 0 1 N N N 11.277 49.424 44.486 0.453  1.420  -0.095 H5   G6Q 21 
G6Q H61  1H6  H 0 1 N N N 13.777 50.293 44.450 -1.100 0.104  1.320  H61  G6Q 22 
G6Q H62  2H6  H 0 1 N N N 12.626 51.263 45.228 0.066  -1.239 1.352  H62  G6Q 23 
G6Q HO2  HO2  H 0 1 N N N 12.828 46.367 43.234 -1.722 0.821  -3.710 HO2  G6Q 24 
G6Q HO3  HO3  H 0 1 N N N 10.217 48.626 43.682 -0.649 1.780  -2.572 HO3  G6Q 25 
G6Q HO4  HO4  H 0 1 N N N 14.248 49.286 43.358 -1.602 0.985  -1.220 HO4  G6Q 26 
G6Q HO5  HO5  H 0 1 N N N 10.416 51.421 43.672 2.001  -0.968 -0.013 HO5  G6Q 27 
G6Q HOP2 2HOP H 0 0 N N N 15.835 53.758 44.299 0.231  0.187  5.792  HOP2 G6Q 28 
G6Q HOP3 3HOP H 0 0 N N N 16.529 51.682 43.300 -1.663 1.243  3.701  HOP3 G6Q 29 
# 
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 
G6Q C1  C2   SING N N 1  
G6Q C1  O1   DOUB N N 2  
G6Q C1  H1   SING N N 3  
G6Q C2  C3   SING N N 4  
G6Q C2  O2   SING N N 5  
G6Q C2  H2   SING N N 6  
G6Q C3  C4   SING N N 7  
G6Q C3  O3   SING N N 8  
G6Q C3  H3   SING N N 9  
G6Q C4  C5   SING N N 10 
G6Q C4  O4   SING N N 11 
G6Q C4  H4   SING N N 12 
G6Q C5  C6   SING N N 13 
G6Q C5  O5   SING N N 14 
G6Q C5  H5   SING N N 15 
G6Q C6  O6   SING N N 16 
G6Q C6  H61  SING N N 17 
G6Q C6  H62  SING N N 18 
G6Q O2  HO2  SING N N 19 
G6Q O3  HO3  SING N N 20 
G6Q O4  HO4  SING N N 21 
G6Q O5  HO5  SING N N 22 
G6Q O6  P    SING N N 23 
G6Q P   O1P  DOUB N N 24 
G6Q P   O2P  SING N N 25 
G6Q P   O3P  SING N N 26 
G6Q O2P HOP2 SING N N 27 
G6Q O3P HOP3 SING N N 28 
# 
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 
G6Q SMILES           ACDLabs              10.04 O=P(O)(O)OCC(O)C(O)C(O)C(O)C=O                                                                                       
G6Q InChI            InChI                1.02b InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1/f/h12-13H 
G6Q InChIKey         InChI                1.02b VFRROHXSMXFLSN-AMXJKQDCDV                                                                                            
G6Q SMILES_CANONICAL CACTVS               3.341 O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C=O                                                                   
G6Q SMILES           CACTVS               3.341 O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](O)C=O                                                                         
G6Q SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)(O)O                                                                    
G6Q SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(C(C(C=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 
G6Q "SYSTEMATIC NAME" ACDLabs              10.04 6-O-phosphono-D-glucose                                                 
G6Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-hexyl] dihydrogen phosphate" 
# 
