data_S6P
# 
_chem_comp.id                                    S6P 
_chem_comp.name                                  D-SORBITOL-6-PHOSPHATE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H15 O9 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "1-O-PHOSPHONO-D-GLUCITOL, D-GLUCITOL-6-PHOSPHATE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-10-28 
_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                        262.152 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     S6P 
_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        1XTB 
_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 
S6P C1  C1  C 0 1 N N N 15.415 8.631  28.332 4.932  0.460  -0.029 C1  S6P 1  
S6P C2  C2  C 0 1 N N S 15.446 9.321  29.703 3.638  -0.185 0.472  C2  S6P 2  
S6P C3  C3  C 0 1 N N R 16.047 8.461  30.843 2.441  0.647  0.008  C3  S6P 3  
S6P C4  C4  C 0 1 N N R 17.598 8.481  30.850 1.144  -0.063 0.401  C4  S6P 4  
S6P C5  C5  C 0 1 N N R 18.214 7.930  32.149 -0.050 0.704  -0.171 C5  S6P 5  
S6P C6  C6  C 0 1 N N N 19.781 8.082  32.136 -1.347 -0.006 0.222  C6  S6P 6  
S6P O1  O1  O 0 1 N N N 14.881 9.479  27.464 6.054  -0.249 0.501  O1  S6P 7  
S6P O2  O2  O 0 1 N N N 16.238 10.523 29.559 3.531  -1.509 -0.054 O2  S6P 8  
S6P O3  O3  O 0 1 N N N 15.616 7.092  30.754 2.489  0.800  -1.412 O3  S6P 9  
S6P O4  O4  O 0 1 N N N 18.068 7.680  29.740 1.151  -1.393 -0.122 O4  S6P 10 
S6P O5  O5  O 0 1 N N N 17.885 8.715  33.269 -0.058 2.034  0.352  O5  S6P 11 
S6P O6  O6  O 0 1 N N N 20.226 7.522  30.909 -2.455 0.642  -0.408 O6  S6P 12 
S6P P   P   P 0 1 N N N 21.874 7.629  30.719 -3.779 -0.153 0.047  P   S6P 13 
S6P O1P O1P O 0 1 N N N 22.326 9.102  30.774 -5.081 0.604  -0.521 O1P S6P 14 
S6P O2P O2P O 0 1 N N N 22.581 6.931  31.863 -3.732 -1.652 -0.536 O2P S6P 15 
S6P O3P O3P O 0 1 N N N 22.185 6.974  29.374 -3.842 -0.200 1.525  O3P S6P 16 
S6P H11 1H1 H 0 1 N N N 14.891 7.647  28.354 4.971  1.499  0.299  H11 S6P 17 
S6P H12 2H1 H 0 1 N N N 16.416 8.258  28.013 4.959  0.422  -1.118 H12 S6P 18 
S6P H2  H2  H 0 1 N N N 14.390 9.521  29.999 3.651  -0.227 1.561  H2  S6P 19 
S6P H3  H3  H 0 1 N N N 15.675 8.919  31.789 2.476  1.629  0.480  H3  S6P 20 
S6P H4  H4  H 0 1 N N N 17.915 9.547  30.767 1.065  -0.100 1.487  H4  S6P 21 
S6P H5  H5  H 0 1 N N N 17.840 6.881  32.207 0.028  0.741  -1.258 H5  S6P 22 
S6P H61 1H6 H 0 1 N N N 20.276 7.638  33.031 -1.304 -1.047 -0.100 H61 S6P 23 
S6P H62 2H6 H 0 1 N N N 20.125 9.131  32.295 -1.470 0.034  1.304  H62 S6P 24 
S6P HO1 HO1 H 0 1 N N N 14.862 9.052  26.616 6.847  0.189  0.162  HO1 S6P 25 
S6P HO2 HO2 H 0 1 N N N 16.257 10.950 30.407 3.523  -1.427 -1.018 HO2 S6P 26 
S6P HO3 HO3 H 0 1 N N N 15.985 6.565  31.453 2.456  -0.090 -1.790 HO3 S6P 27 
S6P HO4 HO4 H 0 1 N N N 19.018 7.692  29.744 1.222  -1.314 -1.084 HO4 S6P 28 
S6P HO5 HO5 H 0 1 N N N 18.265 8.375  34.071 -0.128 1.955  1.313  HO5 S6P 29 
S6P H1P H1P H 0 1 N N N 23.268 9.163  30.665 -5.850 0.097  -0.227 H1P S6P 30 
S6P H2P H2P H 0 1 N N N 23.523 6.992  31.754 -3.692 -1.576 -1.499 H2P S6P 31 
# 
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 
S6P C1  C2  SING N N 1  
S6P C1  O1  SING N N 2  
S6P C1  H11 SING N N 3  
S6P C1  H12 SING N N 4  
S6P C2  C3  SING N N 5  
S6P C2  O2  SING N N 6  
S6P C2  H2  SING N N 7  
S6P C3  C4  SING N N 8  
S6P C3  O3  SING N N 9  
S6P C3  H3  SING N N 10 
S6P C4  C5  SING N N 11 
S6P C4  O4  SING N N 12 
S6P C4  H4  SING N N 13 
S6P C5  C6  SING N N 14 
S6P C5  O5  SING N N 15 
S6P C5  H5  SING N N 16 
S6P C6  O6  SING N N 17 
S6P C6  H61 SING N N 18 
S6P C6  H62 SING N N 19 
S6P O1  HO1 SING N N 20 
S6P O2  HO2 SING N N 21 
S6P O3  HO3 SING N N 22 
S6P O4  HO4 SING N N 23 
S6P O5  HO5 SING N N 24 
S6P O6  P   SING N N 25 
S6P P   O1P SING N N 26 
S6P P   O2P SING N N 27 
S6P P   O3P DOUB N N 28 
S6P O1P H1P SING N N 29 
S6P O2P H2P SING N N 30 
# 
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 
S6P SMILES           ACDLabs              10.04 O=P(O)(O)OCC(O)C(O)C(O)C(O)CO                                                                                    
S6P InChI            InChI                1.02b InChI=1/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1/f/h12-13H 
S6P InChIKey         InChI                1.02b GACTWZZMVMUKNG-AMXJKQDCDY                                                                                        
S6P SMILES_CANONICAL CACTVS               3.341 OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O                                                                 
S6P SMILES           CACTVS               3.341 OC[CH](O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O                                                                      
S6P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)O                                                               
S6P SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(C(C(COP(=O)(O)O)O)O)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 
S6P "SYSTEMATIC NAME" ACDLabs              10.04 6-O-phosphono-D-glucitol                                           
S6P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dihydrogen phosphate" 
# 
