data_XYP
# 
_chem_comp.id                                    XYP 
_chem_comp.name                                  BETA-D-XYLOPYRANOSE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C5 H10 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        150.130 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XYP 
_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        1QH7 
_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 
XYP O4A  O4A  O 0 1 N Y N 25.473 67.456 19.833 0.501  -0.130 -2.746 O4A  XYP 1  
XYP C1B  C1B  C 0 1 N N R 26.238 67.853 20.951 0.509  0.253  -1.370 C1B  XYP 2  
XYP C2B  C2B  C 0 1 N N R 27.692 68.019 20.449 -0.780 -0.228 -0.701 C2B  XYP 3  
XYP C3B  C3B  C 0 1 N N S 28.484 68.399 21.697 -0.779 0.213  0.766  C3B  XYP 4  
XYP C4B  C4B  C 0 1 N N R 28.013 69.789 22.196 0.519  -0.269 1.423  C4B  XYP 5  
XYP C5B  C5B  C 0 1 N N N 26.475 69.804 22.292 1.710  0.215  0.593  C5B  XYP 6  
XYP O2B  O2B  O 0 1 N N N 28.167 66.806 19.914 -1.907 0.337  -1.372 O2B  XYP 7  
XYP O3B  O3B  O 0 1 N N N 29.848 68.362 21.410 -1.904 -0.354 1.439  O3B  XYP 8  
XYP O4B  O4B  O 0 1 N N N 28.532 69.789 23.537 0.611  0.260  2.747  O4B  XYP 9  
XYP O5B  O5B  O 0 1 N N N 25.837 69.190 21.204 1.637  -0.331 -0.721 O5B  XYP 10 
XYP HO4A HO4A H 0 0 N N N 24.580 67.354 20.141 1.325  0.194  -3.132 HO4A XYP 11 
XYP H1B  H1B  H 0 1 N N N 26.132 67.149 21.809 0.571  1.338  -1.297 H1B  XYP 12 
XYP H2B  H2B  H 0 1 N N N 27.780 68.782 19.640 -0.833 -1.316 -0.752 H2B  XYP 13 
XYP H3B  H3B  H 0 1 N N N 28.301 67.669 22.520 -0.831 1.301  0.820  H3B  XYP 14 
XYP H4B  H4B  H 0 1 N N N 28.332 70.640 21.550 0.523  -1.358 1.465  H4B  XYP 15 
XYP H5B1 1H5B H 0 0 N N N 26.136 69.352 23.253 1.692  1.303  0.535  H5B1 XYP 16 
XYP H5B2 2H5B H 0 0 N N N 26.099 70.844 22.432 2.637  -0.105 1.068  H5B2 XYP 17 
XYP HO2B HO2B H 0 0 N N N 29.059 66.907 19.605 -1.865 0.037  -2.291 HO2B XYP 18 
XYP HO3B HO3B H 0 0 N N N 30.341 68.598 22.186 -1.864 -0.051 2.356  HO3B XYP 19 
XYP HO4B HO4B H 0 0 N N N 28.243 70.640 23.842 1.441  -0.064 3.121  HO4B XYP 20 
# 
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 
XYP O4A C1B  SING N N 1  
XYP O4A HO4A SING N N 2  
XYP C1B C2B  SING N N 3  
XYP C1B O5B  SING N N 4  
XYP C1B H1B  SING N N 5  
XYP C2B C3B  SING N N 6  
XYP C2B O2B  SING N N 7  
XYP C2B H2B  SING N N 8  
XYP C3B C4B  SING N N 9  
XYP C3B O3B  SING N N 10 
XYP C3B H3B  SING N N 11 
XYP C4B C5B  SING N N 12 
XYP C4B O4B  SING N N 13 
XYP C4B H4B  SING N N 14 
XYP C5B O5B  SING N N 15 
XYP C5B H5B1 SING N N 16 
XYP C5B H5B2 SING N N 17 
XYP O2B HO2B SING N N 18 
XYP O3B HO3B SING N N 19 
XYP O4B HO4B SING N N 20 
# 
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 
XYP SMILES           ACDLabs              10.04 OC1C(O)COC(O)C1O                                                     
XYP InChI            InChI                1.02b InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1 
XYP InChIKey         InChI                1.02b SRBFZHDQGSBBOR-KKQCNMDGBB                                            
XYP SMILES_CANONICAL CACTVS               3.341 O[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O                                   
XYP SMILES           CACTVS               3.341 O[CH]1CO[CH](O)[CH](O)[CH]1O                                         
XYP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O                               
XYP SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(C(C(O1)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 
XYP "SYSTEMATIC NAME" ACDLabs              10.04 beta-D-xylopyranose                
XYP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5R)-oxane-2,3,4,5-tetrol 
# 
