data_BG6
# 
_chem_comp.id                                    BG6 
_chem_comp.name                                  BETA-D-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                     2000-08-29 
_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                     BG6 
_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        1E77 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
BG6 C1   C1   C 0 1 N N R 78.679 -5.533 27.541 1.427  0.289  -2.105 C1   BG6 1  
BG6 C2   C2   C 0 1 N N R 77.987 -5.693 28.903 0.465  -0.244 -3.169 C2   BG6 2  
BG6 O1   O1   O 0 1 N Y N 79.116 -4.226 27.401 2.763  -0.096 -2.437 O1   BG6 3  
BG6 O5   O5   O 0 1 N N N 77.755 -5.791 26.470 1.082  -0.248 -0.830 O5   BG6 4  
BG6 C3   C3   C 0 1 N N S 77.349 -7.078 29.027 -0.959 0.204  -2.823 C3   BG6 5  
BG6 O2   O2   O 0 1 N N N 78.925 -5.490 29.949 0.832  0.274  -4.449 O2   BG6 6  
BG6 C4   C4   C 0 1 N N S 76.402 -7.294 27.844 -1.272 -0.227 -1.386 C4   BG6 7  
BG6 O3   O3   O 0 1 N N N 76.633 -7.175 30.254 -1.888 -0.406 -3.720 O3   BG6 8  
BG6 C5   C5   C 0 1 N N R 77.167 -7.111 26.530 -0.178 0.303  -0.456 C5   BG6 9  
BG6 O4   O4   O 0 1 N N N 75.842 -8.599 27.894 -2.537 0.306  -0.990 O4   BG6 10 
BG6 C6   C6   C 0 1 N N N 76.281 -7.266 25.305 -0.501 -0.094 0.984  C6   BG6 11 
BG6 O6   O6   O 0 1 N N N 77.024 -6.917 24.121 0.515  0.406  1.855  O6   BG6 12 
BG6 P    P    P 0 1 N N N 77.218 -7.950 22.891 0.114  -0.047 3.347  P    BG6 13 
BG6 O1P  O1P  O 0 1 N N N 77.239 -9.292 23.524 1.222  0.486  4.386  O1P  BG6 14 
BG6 O2P  O2P  O 0 1 N N N 78.494 -7.421 22.350 -1.321 0.573  3.729  O2P  BG6 15 
BG6 O3P  O3P  O 0 1 N N N 76.056 -7.676 22.025 0.046  -1.524 3.413  O3P  BG6 16 
BG6 HC1  HC1  H 0 1 N N N 79.528 -6.253 27.496 1.362  1.376  -2.070 HC1  BG6 17 
BG6 HC2  HC2  H 0 1 N N N 77.179 -4.927 28.983 0.509  -1.333 -3.190 HC2  BG6 18 
BG6 HO1  HO1  H 0 1 N N N 79.544 -4.127 26.558 3.337  0.260  -1.745 HO1  BG6 19 
BG6 HC3  HC3  H 0 1 N N N 78.142 -7.861 29.018 -1.032 1.288  -2.904 HC3  BG6 20 
BG6 HO2  HO2  H 0 1 N N N 78.497 -5.589 30.791 1.732  -0.030 -4.626 HO2  BG6 21 
BG6 HC4  HC4  H 0 1 N N N 75.577 -6.545 27.900 -1.302 -1.315 -1.330 HC4  BG6 22 
BG6 HO3  HO3  H 0 1 N N N 76.236 -8.035 30.331 -1.655 -0.108 -4.610 HO3  BG6 23 
BG6 HC5  HC5  H 0 1 N N N 77.946 -7.908 26.517 -0.135 1.390  -0.531 HC5  BG6 24 
BG6 HO4  HO4  H 0 1 N N N 75.254 -8.733 27.159 -3.196 -0.052 -1.600 HO4  BG6 25 
BG6 HC61 1HC6 H 0 0 N N N 75.835 -8.285 25.235 -1.465 0.326  1.271  HC61 BG6 26 
BG6 HC62 2HC6 H 0 0 N N N 75.335 -6.682 25.394 -0.542 -1.181 1.061  HC62 BG6 27 
BG6 H1O1 1H1O H 0 0 N N N 77.352 -9.898 22.801 0.944  0.193  5.265  H1O1 BG6 28 
BG6 H2O2 2H2O H 0 0 N N N 78.607 -8.027 21.627 -1.234 1.534  3.674  H2O2 BG6 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 
BG6 C1  C2   SING N N 1  
BG6 C1  O1   SING N N 2  
BG6 C1  O5   SING N N 3  
BG6 C1  HC1  SING N N 4  
BG6 C2  C3   SING N N 5  
BG6 C2  O2   SING N N 6  
BG6 C2  HC2  SING N N 7  
BG6 O1  HO1  SING N N 8  
BG6 O5  C5   SING N N 9  
BG6 C3  C4   SING N N 10 
BG6 C3  O3   SING N N 11 
BG6 C3  HC3  SING N N 12 
BG6 O2  HO2  SING N N 13 
BG6 C4  C5   SING N N 14 
BG6 C4  O4   SING N N 15 
BG6 C4  HC4  SING N N 16 
BG6 O3  HO3  SING N N 17 
BG6 C5  C6   SING N N 18 
BG6 C5  HC5  SING N N 19 
BG6 O4  HO4  SING N N 20 
BG6 C6  O6   SING N N 21 
BG6 C6  HC61 SING N N 22 
BG6 C6  HC62 SING N N 23 
BG6 O6  P    SING N N 24 
BG6 P   O1P  SING N N 25 
BG6 P   O2P  SING N N 26 
BG6 P   O3P  DOUB N N 27 
BG6 O1P H1O1 SING N N 28 
BG6 O2P H2O2 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 
BG6 SMILES           ACDLabs              10.04 O=P(O)(O)OCC1OC(O)C(O)C(O)C1O                                                                                       
BG6 InChI            InChI                1.02b InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1/f/h11-12H 
BG6 InChIKey         InChI                1.02b NBSCHQHZLSJFNQ-JVKUBTDQDM                                                                                           
BG6 SMILES_CANONICAL CACTVS               3.341 O[C@@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O                                                               
BG6 SMILES           CACTVS               3.341 O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O                                                                      
BG6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)OP(=O)(O)O                                                            
BG6 SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)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 
BG6 "SYSTEMATIC NAME" ACDLabs              10.04 6-O-phosphono-beta-D-glucopyranose                                            
BG6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate" 
# 
