data_X1P
# 
_chem_comp.id                                    X1P 
_chem_comp.name                                  1-O-PHOSPHONO-ALPHA-D-XYLOPYRANOSE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H11 O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-06-05 
_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                        230.110 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     X1P 
_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        2H5A 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
X1P C1   C1   C 0 1 N N R -48.246 -14.020 16.359 -0.055 -0.301 -0.778 C1   X1P 1  
X1P O1   O1   O 0 1 N N N -46.995 -13.326 16.411 -0.676 -0.059 0.486  O1   X1P 2  
X1P P    P    P 0 1 N N N -46.392 -12.773 17.801 -2.250 0.131  0.202  P    X1P 3  
X1P O1P  O1P  O 0 1 N N N -46.091 -13.964 18.681 -2.864 -1.249 -0.355 O1P  X1P 4  
X1P O2P  O2P  O 0 1 N N N -47.399 -11.850 18.464 -2.997 0.538  1.569  O2P  X1P 5  
X1P O3P  O3P  O 0 1 N N N -45.144 -12.007 17.450 -2.444 1.199  -0.804 O3P  X1P 6  
X1P C2   C2   C 0 1 N N R -48.059 -15.544 16.273 1.173  -1.192 -0.577 C2   X1P 7  
X1P O2   O2   O 0 1 N N N -47.392 -16.055 17.425 0.768  -2.445 -0.021 O2   X1P 8  
X1P C3   C3   C 0 1 N N S -47.297 -15.924 14.999 2.147  -0.495 0.380  C3   X1P 9  
X1P O3   O3   O 0 1 N N N -47.074 -17.333 14.966 3.360  -1.247 0.461  O3   X1P 10 
X1P C4   C4   C 0 1 N N R -48.103 -15.414 13.798 2.440  0.910  -0.156 C4   X1P 11 
X1P O4   O4   O 0 1 N N N -47.424 -15.617 12.563 3.224  1.632  0.796  O4   X1P 12 
X1P C5   C5   C 0 1 N N N -48.344 -13.909 13.961 1.116  1.643  -0.389 C5   X1P 13 
X1P O5   O5   O 0 1 N N N -48.985 -13.580 15.208 0.340  0.941  -1.358 O5   X1P 14 
X1P H1   H1   H 0 1 N N N -48.790 -13.794 17.288 -0.761 -0.802 -1.439 H1   X1P 15 
X1P HO1P HO1P H 0 0 N N N -46.028 -14.746 18.145 -2.717 -1.917 0.329  HO1P X1P 16 
X1P HO2P HO2P H 0 0 N N N -47.117 -11.657 19.350 -3.934 0.641  1.355  HO2P X1P 17 
X1P H2   H2   H 0 1 N N N -49.059 -16.000 16.235 1.663  -1.360 -1.536 H2   X1P 18 
X1P HO2  HO2  H 0 1 N N N -46.469 -16.169 17.232 0.154  -2.845 -0.652 HO2  X1P 19 
X1P H3   H3   H 0 1 N N N -46.302 -15.457 14.970 1.697  -0.421 1.370  H3   X1P 20 
X1P HO3  HO3  H 0 1 N N N -47.024 -17.625 14.063 3.942  -0.774 1.071  HO3  X1P 21 
X1P H4   H4   H 0 1 N N N -49.046 -15.979 13.773 2.986  0.836  -1.096 H4   X1P 22 
X1P HO4  HO4  H 0 1 N N N -48.058 -15.662 11.857 3.382  2.509  0.421  HO4  X1P 23 
X1P H51  1H5  H 0 1 N N N -49.011 -13.588 13.148 0.563  1.697  0.548  H51  X1P 24 
X1P H52  2H5  H 0 1 N N N -47.372 -13.396 13.924 1.319  2.652  -0.748 H52  X1P 25 
# 
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 
X1P C1  O1   SING N N 1  
X1P C1  C2   SING N N 2  
X1P C1  O5   SING N N 3  
X1P C1  H1   SING N N 4  
X1P O1  P    SING N N 5  
X1P P   O1P  SING N N 6  
X1P P   O2P  SING N N 7  
X1P P   O3P  DOUB N N 8  
X1P O1P HO1P SING N N 9  
X1P O2P HO2P SING N N 10 
X1P C2  O2   SING N N 11 
X1P C2  C3   SING N N 12 
X1P C2  H2   SING N N 13 
X1P O2  HO2  SING N N 14 
X1P C3  O3   SING N N 15 
X1P C3  C4   SING N N 16 
X1P C3  H3   SING N N 17 
X1P O3  HO3  SING N N 18 
X1P C4  O4   SING N N 19 
X1P C4  C5   SING N N 20 
X1P C4  H4   SING N N 21 
X1P O4  HO4  SING N N 22 
X1P C5  O5   SING N N 23 
X1P C5  H51  SING N N 24 
X1P C5  H52  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 
X1P SMILES           ACDLabs              10.04 O=P(OC1OCC(O)C(O)C1O)(O)O                                                                               
X1P InChI            InChI                1.02b InChI=1/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3+,4-,5-/m1/s1/f/h9-10H 
X1P InChIKey         InChI                1.02b ILXHFXFPPZGENN-IUXPUTQUDO                                                                               
X1P SMILES_CANONICAL CACTVS               3.341 O[C@@H]1CO[C@H](O[P](O)(O)=O)[C@H](O)[C@H]1O                                                            
X1P SMILES           CACTVS               3.341 O[CH]1CO[CH](O[P](O)(O)=O)[CH](O)[CH]1O                                                                 
X1P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O                                                          
X1P SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(C(C(O1)OP(=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 
X1P "SYSTEMATIC NAME" ACDLabs              10.04 1-O-phosphono-alpha-D-xylopyranose                               
X1P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate" 
# 
