data_LX1
# 
_chem_comp.id                                    LX1 
_chem_comp.name                                  "L-XYLULOSE 5-PHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H13 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-08-19 
_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                        216.126 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LX1 
_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        ? 
_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 
LX1 O8  O8  O 0 1 N N N 40.638 5.045  13.019 0.926  0.282  -4.004 O8  LX1 1  
LX1 P   P   P 0 1 N N N 40.606 5.354  11.521 -0.079 0.054  -2.768 P   LX1 2  
LX1 O6  O6  O 0 1 N N N 41.333 4.372  10.666 -1.262 0.929  -2.928 O6  LX1 3  
LX1 O7  O7  O 0 1 N N N 39.164 5.578  11.074 -0.551 -1.485 -2.737 O7  LX1 4  
LX1 O5  O5  O 0 1 N N N 41.371 6.777  11.279 0.671  0.413  -1.391 O5  LX1 5  
LX1 C5  C5  C 0 1 N N N 40.927 7.999  11.823 -0.268 0.191  -0.337 C5  LX1 6  
LX1 C4  C4  C 0 1 N N S 41.642 8.383  13.135 0.385  0.516  1.006  C4  LX1 7  
LX1 O4  O4  O 0 1 N N N 41.066 9.608  13.625 1.523  -0.326 1.198  O4  LX1 8  
LX1 C3  C3  C 0 1 N N S 43.151 8.416  12.900 -0.620 0.279  2.134  C3  LX1 9  
LX1 O3  O3  O 0 1 N N N 43.480 9.383  11.876 -1.034 -1.088 2.123  O3  LX1 10 
LX1 C2  C2  C 0 1 N N R 43.858 8.778  14.234 0.033  0.603  3.478  C2  LX1 11 
LX1 O2  O2  O 0 1 N N N 43.985 10.206 14.318 1.171  -0.239 3.670  O2  LX1 12 
LX1 C1  C1  C 0 1 N N N 45.216 8.117  14.293 -0.972 0.366  4.606  C1  LX1 13 
LX1 HO8 HO8 H 0 1 N N N 40.174 5.670  13.563 0.438  0.056  -4.808 HO8 LX1 14 
LX1 HO7 HO7 H 0 1 N N N 39.144 5.769  10.143 0.247  -2.019 -2.633 HO7 LX1 15 
LX1 H51 1H5 H 0 1 N N N 41.011 8.819  11.072 -0.584 -0.851 -0.345 H51 LX1 16 
LX1 H52 2H5 H 0 1 N N N 39.821 7.990  11.963 -1.136 0.834  -0.484 H52 LX1 17 
LX1 H4  H4  H 0 1 N N N 41.491 7.626  13.940 0.701  1.559  1.014  H4  LX1 18 
LX1 HO4 HO4 H 0 1 N N N 41.506 9.844  14.432 1.201  -1.238 1.184  HO4 LX1 19 
LX1 H3  H3  H 0 1 N N N 43.498 7.414  12.553 -1.488 0.922  1.987  H3  LX1 20 
LX1 HO3 HO3 H 0 1 N N N 44.418 9.403  11.729 -0.238 -1.622 2.255  HO3 LX1 21 
LX1 H2  H2  H 0 1 N N N 43.255 8.410  15.097 0.349  1.647  3.486  H2  LX1 22 
LX1 HO2 HO2 H 0 1 N N N 44.417 10.427 15.134 0.849  -1.151 3.656  HO2 LX1 23 
LX1 H11 1H1 H 0 1 N N N 45.723 8.377  15.251 -0.506 0.598  5.563  H11 LX1 24 
LX1 H12 2H1 H 0 1 N N N 45.151 7.014  14.139 -1.840 1.010  4.459  H12 LX1 25 
LX1 H13 3H1 H 0 1 N N N 45.842 8.368  13.405 -1.288 -0.676 4.598  H13 LX1 26 
# 
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 
LX1 O8 P   SING N N 1  
LX1 O8 HO8 SING N N 2  
LX1 P  O6  DOUB N N 3  
LX1 P  O7  SING N N 4  
LX1 P  O5  SING N N 5  
LX1 O7 HO7 SING N N 6  
LX1 O5 C5  SING N N 7  
LX1 C5 C4  SING N N 8  
LX1 C5 H51 SING N N 9  
LX1 C5 H52 SING N N 10 
LX1 C4 O4  SING N N 11 
LX1 C4 C3  SING N N 12 
LX1 C4 H4  SING N N 13 
LX1 O4 HO4 SING N N 14 
LX1 C3 O3  SING N N 15 
LX1 C3 C2  SING N N 16 
LX1 C3 H3  SING N N 17 
LX1 O3 HO3 SING N N 18 
LX1 C2 O2  SING N N 19 
LX1 C2 C1  SING N N 20 
LX1 C2 H2  SING N N 21 
LX1 O2 HO2 SING N N 22 
LX1 C1 H11 SING N N 23 
LX1 C1 H12 SING N N 24 
LX1 C1 H13 SING N N 25 
# 
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 
LX1 SMILES           ACDLabs              10.04 O=P(O)(O)OCC(O)C(O)C(O)C                                                                            
LX1 InChI            InChI                1.02b InChI=1/C5H13O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/t3-,4+,5+/m1/s1/f/h9-10H 
LX1 InChIKey         InChI                1.02b YPXGTKHZRCDZTL-GMKURVPJDW                                                                           
LX1 SMILES_CANONICAL CACTVS               3.341 C[C@@H](O)[C@H](O)[C@@H](O)CO[P](O)(O)=O                                                            
LX1 SMILES           CACTVS               3.341 C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O                                                                 
LX1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]([C@@H]([C@H](COP(=O)(O)O)O)O)O                                                               
LX1 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(C(COP(=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 
LX1 "SYSTEMATIC NAME" ACDLabs              10.04 5-deoxy-1-O-phosphono-D-xylitol                            
LX1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3S,4R)-2,3,4-trihydroxypentyl] dihydrogen phosphate" 
# 
