data_BXP
# 
_chem_comp.id                                    BXP 
_chem_comp.name                                  BETA-D-XYLOBIOPYRANOSE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C10 H18 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-11-09 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        266.245 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BXP 
_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                  EBI 
# 
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 
BXP O4B  O4B  O 0 1 N N N 35.203 8.588  20.199 3.230  0.659  -0.585 O4B  BXP 1  
BXP C4B  C4B  C 0 1 N N R 34.148 8.399  19.233 1.953  0.967  -0.033 C4B  BXP 2  
BXP C3B  C3B  C 0 1 N N S 33.549 9.748  18.867 1.530  2.381  -0.439 C3B  BXP 3  
BXP O3B  O3B  O 0 1 N N N 33.086 10.383 20.063 0.423  2.766  0.373  O3B  BXP 4  
BXP C2B  C2B  C 0 1 N N R 32.383 9.579  17.895 1.134  2.453  -1.920 C2B  BXP 5  
BXP O2B  O2B  O 0 1 N N N 31.945 10.909 17.583 2.303  2.376  -2.733 O2B  BXP 6  
BXP C5B  C5B  C 0 1 N N N 34.575 7.703  17.934 0.957  -0.077 -0.528 C5B  BXP 7  
BXP O5B  O5B  O 0 1 N N N 33.426 7.526  17.080 0.732  0.042  -1.934 O5B  BXP 8  
BXP C1B  C1B  C 0 1 N N S 32.776 8.737  16.656 0.199  1.309  -2.328 C1B  BXP 9  
BXP O4A  O4A  O 0 1 N N N 31.630 8.424  15.829 -1.104 1.535  -1.800 O4A  BXP 10 
BXP C4A  C4A  C 0 1 N N R 31.882 7.874  14.510 -2.107 0.986  -2.647 C4A  BXP 11 
BXP C3A  C3A  C 0 1 N N R 30.874 6.769  14.131 -3.294 0.542  -1.793 C3A  BXP 12 
BXP O3A  O3A  O 0 1 N N N 31.563 5.573  13.718 -2.899 -0.597 -1.027 O3A  BXP 13 
BXP C5A  C5A  C 0 1 N N N 31.940 8.958  13.419 -2.536 2.029  -3.673 C5A  BXP 14 
BXP O5A  O5A  O 0 1 N N N 30.673 9.541  13.078 -3.609 1.544  -4.475 O5A  BXP 15 
BXP C1A  C1A  C 0 1 N N N 29.547 8.657  13.020 -4.769 1.262  -3.697 C1A  BXP 16 
BXP C2A  C2A  C 0 1 N N S 29.939 7.168  12.976 -4.486 0.169  -2.674 C2A  BXP 17 
BXP O2A  O2A  O 0 1 N N N 28.777 6.298  12.882 -5.630 -0.022 -1.849 O2A  BXP 18 
BXP HO4B HO4B H 0 0 N N N 36.040 8.630  19.751 3.892  1.030  0.020  HO4B BXP 19 
BXP H4B  H4B  H 0 1 N N N 33.423 7.734  19.725 2.038  0.891  1.056  H4B  BXP 20 
BXP H3B  H3B  H 0 1 N N N 34.319 10.363 18.378 2.353  3.079  -0.246 H3B  BXP 21 
BXP HO3B HO3B H 0 0 N N N 32.983 9.733  20.748 0.563  3.697  0.601  HO3B BXP 22 
BXP H2B  H2B  H 0 1 N N N 31.556 9.005  18.338 0.646  3.413  -2.122 H2B  BXP 23 
BXP HO2B HO2B H 0 0 N N N 31.848 11.408 18.386 2.979  2.914  -2.293 HO2B BXP 24 
BXP H5B1 1H5B H 0 0 N N N 35.010 6.721  18.171 1.352  -1.084 -0.357 H5B1 BXP 25 
BXP H5B2 2H5B H 0 0 N N N 35.323 8.322  17.417 0.000  0.000  0.000  H5B2 BXP 26 
BXP H1B  H1B  H 0 1 N N N 33.468 9.337  16.046 0.106  1.280  -3.418 H1B  BXP 27 
BXP H4A  H4A  H 0 1 N N N 32.878 7.411  14.567 -1.672 0.116  -3.153 H4A  BXP 28 
BXP H3A  H3A  H 0 1 N N N 30.274 6.603  15.038 -3.569 1.318  -1.070 H3A  BXP 29 
BXP HO3A HO3A H 0 0 N N N 31.715 5.602  12.781 -2.252 -1.077 -1.565 HO3A BXP 30 
BXP H5A1 1H5A H 0 0 N N N 32.351 8.495  12.509 -2.827 2.971  -3.190 H5A1 BXP 31 
BXP H5A2 2H5A H 0 0 N N N 32.560 9.773  13.822 -1.696 2.270  -4.333 H5A2 BXP 32 
BXP H1A1 1H1A H 0 0 N N N 28.976 8.888  12.109 -5.566 0.940  -4.376 H1A1 BXP 33 
BXP H1A2 2H1A H 0 0 N N N 28.961 8.814  13.938 -5.128 2.180  -3.216 H1A2 BXP 34 
BXP H2A  H2A  H 0 1 N N N 30.516 7.026  12.050 -4.284 -0.781 -3.183 H2A  BXP 35 
BXP HO2A HO2A H 0 0 N N N 28.451 6.108  13.754 -5.725 -0.979 -1.722 HO2A BXP 36 
# 
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 
BXP O4B C4B  SING N N 1  
BXP O4B HO4B SING N N 2  
BXP C4B C5B  SING N N 3  
BXP C4B C3B  SING N N 4  
BXP C4B H4B  SING N N 5  
BXP C3B C2B  SING N N 6  
BXP C3B O3B  SING N N 7  
BXP C3B H3B  SING N N 8  
BXP O3B HO3B SING N N 9  
BXP C2B C1B  SING N N 10 
BXP C2B O2B  SING N N 11 
BXP C2B H2B  SING N N 12 
BXP O2B HO2B SING N N 13 
BXP C5B O5B  SING N N 14 
BXP C5B H5B1 SING N N 15 
BXP C5B H5B2 SING N N 16 
BXP O5B C1B  SING N N 17 
BXP C1B O4A  SING N N 18 
BXP C1B H1B  SING N N 19 
BXP O4A C4A  SING N N 20 
BXP C4A C5A  SING N N 21 
BXP C4A C3A  SING N N 22 
BXP C4A H4A  SING N N 23 
BXP C3A C2A  SING N N 24 
BXP C3A O3A  SING N N 25 
BXP C3A H3A  SING N N 26 
BXP O3A HO3A SING N N 27 
BXP C5A O5A  SING N N 28 
BXP C5A H5A1 SING N N 29 
BXP C5A H5A2 SING N N 30 
BXP O5A C1A  SING N N 31 
BXP C1A C2A  SING N N 32 
BXP C1A H1A1 SING N N 33 
BXP C1A H1A2 SING N N 34 
BXP C2A O2A  SING N N 35 
BXP C2A H2A  SING N N 36 
BXP O2A HO2A SING N N 37 
# 
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 
BXP SMILES           ACDLabs              10.04 O(C1COCC(O)C1O)C2OCC(O)C(O)C2O                                                                                
BXP InChI            InChI                1.02b InChI=1/C10H18O8/c11-4-1-16-3-6(7(4)13)18-10-9(15)8(14)5(12)2-17-10/h4-15H,1-3H2/t4-,5+,6+,7+,8-,9+,10-/m0/s1 
BXP InChIKey         InChI                1.02b ZOJZYRVIILREMN-RSZZQXBVBE                                                                                     
BXP SMILES_CANONICAL CACTVS               3.341 O[C@H]1COC[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O                                                  
BXP SMILES           CACTVS               3.341 O[CH]1COC[CH](O[CH]2OC[CH](O)[CH](O)[CH]2O)[CH]1O                                                             
BXP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@@H]([C@H]([C@@H](CO1)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O                                            
BXP SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(C(CO1)OC2C(C(C(CO2)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 
BXP "SYSTEMATIC NAME" ACDLabs              10.04 1,5-anhydro-4-O-beta-D-xylopyranosyl-D-xylitol                          
BXP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3R,4S,5R)-2-[(3R,4R,5S)-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol 
# 
