data_DX5
# 
_chem_comp.id                                    DX5 
_chem_comp.name                                  D-XYLITOL-5-PHOSPHATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H13 O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         D-HYLITOL-5-PHOSPHATE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-01-24 
_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                        232.126 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DX5 
_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        2FLI 
_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 
DX5 C1  C1  C 0 1 N N N 58.653 99.470  57.022 4.224  0.844  0.103  C1  DX5 1  
DX5 C2  C2  C 0 1 N N S 58.852 97.988  56.816 3.087  -0.111 0.472  C2  DX5 2  
DX5 C3  C3  C 0 1 N N R 60.002 97.653  55.920 1.743  0.582  0.238  C3  DX5 3  
DX5 C4  C4  C 0 1 N N R 59.748 97.961  54.475 0.606  -0.412 0.487  C4  DX5 4  
DX5 C5  C5  C 0 1 N N N 60.999 98.249  53.687 -0.730 0.243  0.134  C5  DX5 5  
DX5 O1  O1  O 0 1 N N N 57.549 99.770  57.884 5.477  0.240  0.431  O1  DX5 6  
DX5 O2  O2  O 0 1 N N N 59.018 97.405  58.117 3.166  -1.283 -0.341 O2  DX5 7  
DX5 O3  O3  O 0 1 N N N 60.392 96.263  56.051 1.678  1.052  -1.110 O3  DX5 8  
DX5 O4  O4  O 0 1 N N N 59.092 96.883  53.805 0.799  -1.570 -0.327 O4  DX5 9  
DX5 O5  O5  O 0 1 N N N 60.950 99.029  52.513 -1.799 -0.641 0.475  O5  DX5 10 
DX5 P   P   P 0 1 N N N 62.040 99.709  51.769 -3.168 0.108  0.079  P   DX5 11 
DX5 O1P O1P O 0 1 N N N 63.217 98.674  51.641 -3.228 0.305  -1.518 O1P DX5 12 
DX5 O2P O2P O 0 1 N N N 62.361 100.964 52.669 -4.424 -0.779 0.557  O2P DX5 13 
DX5 O3P O3P O 0 1 N N N 61.330 100.059 50.359 -3.217 1.430  0.741  O3P DX5 14 
DX5 H11 1H1 H 0 1 N N N 59.563 99.864  57.499 4.112  1.774  0.660  H11 DX5 15 
DX5 H12 2H1 H 0 1 N N N 58.463 99.933  56.042 4.190  1.054  -0.966 H12 DX5 16 
DX5 H2  H2  H 0 1 N N N 57.973 97.577  56.298 3.173  -0.391 1.522  H2  DX5 17 
DX5 H3  H3  H 0 1 N N N 60.823 98.303  56.257 1.645  1.425  0.922  H3  DX5 18 
DX5 H4  H4  H 0 1 N N N 59.115 98.860  54.508 0.602  -0.703 1.538  H4  DX5 19 
DX5 H51 1H5 H 0 1 N N N 61.297 97.257  53.317 -0.837 1.174  0.690  H51 DX5 20 
DX5 H52 2H5 H 0 1 N N N 61.671 98.783  54.375 -0.760 0.454  -0.935 H52 DX5 21 
DX5 HO1 HO1 H 0 1 N N N 57.856 99.836  58.781 6.165  0.873  0.183  HO1 DX5 22 
DX5 HO2 HO2 H 0 1 N N N 59.055 96.459  58.038 3.085  -0.992 -1.260 HO2 DX5 23 
DX5 HO3 HO3 H 0 1 N N N 60.477 95.875  55.188 1.768  0.277  -1.681 HO3 DX5 24 
DX5 HO4 HO4 H 0 1 N N N 58.946 97.116  52.896 0.797  -1.269 -1.246 HO4 DX5 25 
DX5 H1P H1P H 0 1 N N N 63.358 98.465  50.725 -3.194 -0.578 -1.911 H1P DX5 26 
DX5 H2P H2P H 0 1 N N N 62.426 100.694 53.578 -5.221 -0.296 0.301  H2P DX5 27 
# 
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 
DX5 C1  C2  SING N N 1  
DX5 C1  O1  SING N N 2  
DX5 C1  H11 SING N N 3  
DX5 C1  H12 SING N N 4  
DX5 C2  C3  SING N N 5  
DX5 C2  O2  SING N N 6  
DX5 C2  H2  SING N N 7  
DX5 C3  C4  SING N N 8  
DX5 C3  O3  SING N N 9  
DX5 C3  H3  SING N N 10 
DX5 C4  C5  SING N N 11 
DX5 C4  O4  SING N N 12 
DX5 C4  H4  SING N N 13 
DX5 C5  O5  SING N N 14 
DX5 C5  H51 SING N N 15 
DX5 C5  H52 SING N N 16 
DX5 O1  HO1 SING N N 17 
DX5 O2  HO2 SING N N 18 
DX5 O3  HO3 SING N N 19 
DX5 O4  HO4 SING N N 20 
DX5 O5  P   SING N N 21 
DX5 P   O1P SING N N 22 
DX5 P   O2P SING N N 23 
DX5 P   O3P DOUB N N 24 
DX5 O1P H1P SING N N 25 
DX5 O2P H2P SING N N 26 
# 
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 
DX5 SMILES           ACDLabs              10.04 O=P(O)(O)OCC(O)C(O)C(O)CO                                                                              
DX5 InChI            InChI                1.02b InChI=1/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5+/m0/s1/f/h10-11H 
DX5 InChIKey         InChI                1.02b VJDOAZKNBQCAGE-MFVPJPELDK                                                                              
DX5 SMILES_CANONICAL CACTVS               3.341 OC[C@H](O)[C@@H](O)[C@H](O)CO[P](O)(O)=O                                                               
DX5 SMILES           CACTVS               3.341 OC[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O                                                                   
DX5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O)O                                                              
DX5 SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(C(COP(=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 
DX5 "SYSTEMATIC NAME" ACDLabs              10.04 5-O-phosphono-D-xylitol                                        
DX5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate" 
# 
