data_LXP
# 
_chem_comp.id                                    LXP 
_chem_comp.name                                  "L-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                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-08-19 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                     LXP 
_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        1Q6Q 
_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 
LXP O8  O8  O 0 1 N N N 40.638 5.045  13.019 -0.857 -0.405 -4.420 O8  LXP 1  
LXP P   P   P 0 1 N N N 40.606 5.354  11.521 0.112  -0.090 -3.174 P   LXP 2  
LXP O6  O6  O 0 1 N N N 41.333 4.372  10.666 1.343  -0.903 -3.289 O6  LXP 3  
LXP O7  O7  O 0 1 N N N 39.164 5.578  11.074 0.498  1.472  -3.177 O7  LXP 4  
LXP O5  O5  O 0 1 N N N 41.371 6.777  11.279 -0.644 -0.452 -1.800 O5  LXP 5  
LXP C5  C5  C 0 1 N N N 40.927 7.999  11.823 0.262  -0.152 -0.737 C5  LXP 6  
LXP C4  C4  C 0 1 N N S 41.642 8.383  13.135 -0.398 -0.476 0.603  C4  LXP 7  
LXP O4  O4  O 0 1 N N N 41.066 9.608  13.625 -1.583 0.308  0.752  O4  LXP 8  
LXP C3  C3  C 0 1 N N S 43.151 8.416  12.900 0.573  -0.154 1.741  C3  LXP 9  
LXP O3  O3  O 0 1 N N N 43.480 9.383  11.876 0.912  1.232  1.700  O3  LXP 10 
LXP C2  C2  C 0 1 N N R 43.858 8.778  14.234 -0.087 -0.478 3.083  C2  LXP 11 
LXP O2  O2  O 0 1 N N N 43.985 10.206 14.318 -1.272 0.306  3.232  O2  LXP 12 
LXP C1  C1  C 0 1 N N N 45.216 8.117  14.293 0.883  -0.156 4.220  C1  LXP 13 
LXP O1  O1  O 0 1 N N N 45.920 8.636  15.445 0.266  -0.459 5.473  O1  LXP 14 
LXP HO8 HO8 H 0 1 N N N 40.174 5.670  13.563 -0.367 -0.175 -5.221 HO8 LXP 15 
LXP HO7 HO7 H 0 1 N N N 39.144 5.769  10.143 -0.329 1.965  -3.101 HO7 LXP 16 
LXP H51 1H5 H 0 1 N N N 41.011 8.819  11.072 0.521  0.905  -0.769 H51 LXP 17 
LXP H52 2H5 H 0 1 N N N 39.821 7.990  11.963 1.166  -0.751 -0.851 H52 LXP 18 
LXP H4  H4  H 0 1 N N N 41.491 7.626  13.940 -0.656 -1.534 0.635  H4  LXP 19 
LXP HO4 HO4 H 0 1 N N N 41.506 9.844  14.432 -1.310 1.235  0.719  HO4 LXP 20 
LXP H3  H3  H 0 1 N N N 43.498 7.414  12.553 1.476  -0.753 1.627  H3  LXP 21 
LXP HO3 HO3 H 0 1 N N N 44.418 9.403  11.729 0.086  1.725  1.804  HO3 LXP 22 
LXP H2  H2  H 0 1 N N N 43.255 8.410  15.097 -0.346 -1.536 3.114  H2  LXP 23 
LXP HO2 HO2 H 0 1 N N N 44.417 10.427 15.134 -0.999 1.233  3.198  HO2 LXP 24 
LXP H11 1H1 H 0 1 N N N 45.153 7.003  14.292 1.142  0.901  4.189  H11 LXP 25 
LXP H12 2H1 H 0 1 N N N 45.793 8.235  13.346 1.787  -0.755 4.107  H12 LXP 26 
LXP HO1 HO1 H 0 1 N N N 46.773 8.220  15.482 0.910  -0.242 6.161  HO1 LXP 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 
LXP O8 P   SING N N 1  
LXP O8 HO8 SING N N 2  
LXP P  O6  DOUB N N 3  
LXP P  O7  SING N N 4  
LXP P  O5  SING N N 5  
LXP O7 HO7 SING N N 6  
LXP O5 C5  SING N N 7  
LXP C5 C4  SING N N 8  
LXP C5 H51 SING N N 9  
LXP C5 H52 SING N N 10 
LXP C4 O4  SING N N 11 
LXP C4 C3  SING N N 12 
LXP C4 H4  SING N N 13 
LXP O4 HO4 SING N N 14 
LXP C3 O3  SING N N 15 
LXP C3 C2  SING N N 16 
LXP C3 H3  SING N N 17 
LXP O3 HO3 SING N N 18 
LXP C2 O2  SING N N 19 
LXP C2 C1  SING N N 20 
LXP C2 H2  SING N N 21 
LXP O2 HO2 SING N N 22 
LXP C1 O1  SING N N 23 
LXP C1 H11 SING N N 24 
LXP C1 H12 SING N N 25 
LXP O1 HO1 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 
LXP SMILES           ACDLabs              10.04 "O=P(O)(O)OCC(O)C(O)C(O)CO"                                                                     
LXP SMILES_CANONICAL CACTVS               3.341 "OC[C@@H](O)[C@H](O)[C@@H](O)CO[P](O)(O)=O"                                                     
LXP SMILES           CACTVS               3.341 "OC[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O"                                                          
LXP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H]([C@@H]([C@H](COP(=O)(O)O)O)O)O)O"                                                      
LXP SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(C(C(COP(=O)(O)O)O)O)O)O"                                                                   
LXP InChI            InChI                1.03  "InChI=1S/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+/m1/s1" 
LXP InChIKey         InChI                1.03  VJDOAZKNBQCAGE-WISUUJSJSA-N                                                                     
# 
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 
LXP "SYSTEMATIC NAME" ACDLabs              10.04 1-O-phosphono-D-xylitol                                        
LXP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LXP "Create component"  2003-08-19 RCSB 
LXP "Modify descriptor" 2011-06-04 RCSB 
# 
