data_KHO
# 
_chem_comp.id                                    KHO 
_chem_comp.name                                  4-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YLOXY)-TETRAHYDRO-PYRAN-2,3,5-TRIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H18 O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ARA-ALPHA(1,3)-XYL 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-09-12 
_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                        282.245 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KHO 
_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        1QW8 
_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 
KHO C1     C1   C 0 1 N N R 64.409 51.351 74.988 -0.255 0.689  -3.520 C1     KHO 1  
KHO O4     O4   O 0 1 N N N 64.011 52.699 75.241 -1.264 1.010  -4.480 O4     KHO 2  
KHO C2     C2   C 0 1 N N R 64.274 50.515 76.262 -0.911 0.075  -2.281 C2     KHO 3  
KHO O2     O2   O 0 1 N N N 64.770 51.206 77.416 -1.853 0.999  -1.731 O2     KHO 4  
KHO C3     C3   C 0 1 N N S 64.990 49.179 76.008 0.173  -0.238 -1.245 C3     KHO 5  
KHO "O1'"  O1*  O 0 1 N N N 65.186 48.568 77.302 -0.401 -0.952 -0.149 "O1'"  KHO 6  
KHO "C1'"  C1*  C 0 1 N N S 65.286 47.157 77.634 -0.647 0.003  0.883  "C1'"  KHO 7  
KHO "C2'"  C2*  C 0 1 N N R 66.415 46.892 78.678 -1.464 -0.648 2.019  "C2'"  KHO 8  
KHO "C3'"  C3*  C 0 1 N N R 65.659 46.687 79.994 -0.816 -0.030 3.289  "C3'"  KHO 9  
KHO "O3'"  O3*  O 0 1 N N N 66.244 47.417 81.091 -0.939 -0.909 4.409  "O3'"  KHO 10 
KHO "O2'"  O2*  O 0 1 N N N 67.385 45.845 78.355 -2.844 -0.291 1.922  "O2'"  KHO 11 
KHO "O4'"  O4*  O 0 1 N N N 64.058 46.827 78.303 0.595  0.445  1.442  "O4'"  KHO 12 
KHO "C4'"  C4*  C 0 1 N N S 64.229 47.165 79.667 0.659  0.095  2.833  "C4'"  KHO 13 
KHO "C5'"  C5*  C 0 1 N N N 63.063 46.577 80.479 1.367  1.196  3.626  "C5'"  KHO 14 
KHO "O5'"  O5*  O 0 1 N N N 62.962 45.178 80.237 2.716  1.319  3.169  "O5'"  KHO 15 
KHO C4     C4   C 0 1 N N R 64.203 48.463 74.893 1.255  -1.098 -1.909 C4     KHO 16 
KHO O6     O6   O 0 1 N N N 64.849 47.261 74.454 2.346  -1.276 -1.004 O6     KHO 17 
KHO C5     C5   C 0 1 N N N 64.022 49.363 73.652 1.747  -0.391 -3.174 C5     KHO 18 
KHO O5     O5   O 0 1 N N N 63.636 50.717 73.951 0.666  -0.236 -4.092 O5     KHO 19 
KHO H1     H1   H 0 1 N N N 65.469 51.401 74.647 0.274  1.598  -3.234 H1     KHO 20 
KHO HO4    HO4  H 0 1 N N N 64.094 53.218 74.449 -0.811 1.400  -5.241 HO4    KHO 21 
KHO H2     H2   H 0 1 N N N 63.199 50.325 76.492 -1.424 -0.845 -2.558 H2     KHO 22 
KHO HO2    HO2  H 0 1 N N N 64.686 50.686 78.207 -2.511 1.169  -2.419 HO2    KHO 23 
KHO H3     H3   H 0 1 N N N 66.024 49.201 75.592 0.615  0.690  -0.885 H3     KHO 24 
KHO "H1'"  H1*  H 0 1 N N N 65.490 46.572 76.706 -1.193 0.855  0.476  "H1'"  KHO 25 
KHO "H2'"  H2*  H 0 1 N N N 67.119 47.755 78.716 -1.344 -1.731 2.011  "H2'"  KHO 26 
KHO "H3'"  H3*  H 0 1 N N N 65.689 45.627 80.340 -1.242 0.947  3.512  "H3'"  KHO 27 
KHO H6     H6   H 0 1 N N N 65.775 47.289 81.907 -1.886 -1.028 4.568  H6     KHO 28 
KHO H5     H5   H 0 1 N N N 68.072 45.683 78.990 -3.161 -0.629 1.073  H5     KHO 29 
KHO "H4'"  H4*  H 0 1 N N N 64.173 48.247 79.927 1.177  -0.854 2.961  "H4'"  KHO 30 
KHO "H5'1" 1H5* H 0 0 N N N 63.150 46.808 81.566 1.364  0.940  4.685  "H5'1" KHO 31 
KHO "H5'2" 2H5* H 0 0 N N N 62.103 47.107 80.277 0.846  2.142  3.479  "H5'2" KHO 32 
KHO "H5'"  H5*  H 0 1 N N N 62.241 44.814 80.738 3.125  2.021  3.693  "H5'"  KHO 33 
KHO H4     H4   H 0 1 N N N 63.214 48.218 75.346 0.838  -2.069 -2.172 H4     KHO 34 
KHO HO6    HO6  H 0 1 N N N 64.363 46.819 73.766 3.002  -1.820 -1.460 HO6    KHO 35 
KHO H51    1H5  H 0 1 N N N 64.943 49.350 73.025 2.533  -0.986 -3.639 H51    KHO 36 
KHO H52    2H5  H 0 1 N N N 63.300 48.901 72.938 2.143  0.589  -2.911 H52    KHO 37 
# 
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 
KHO C1    O4     SING N N 1  
KHO C1    C2     SING N N 2  
KHO C1    O5     SING N N 3  
KHO C1    H1     SING N N 4  
KHO O4    HO4    SING N N 5  
KHO C2    O2     SING N N 6  
KHO C2    C3     SING N N 7  
KHO C2    H2     SING N N 8  
KHO O2    HO2    SING N N 9  
KHO C3    "O1'"  SING N N 10 
KHO C3    C4     SING N N 11 
KHO C3    H3     SING N N 12 
KHO "O1'" "C1'"  SING N N 13 
KHO "C1'" "C2'"  SING N N 14 
KHO "C1'" "O4'"  SING N N 15 
KHO "C1'" "H1'"  SING N N 16 
KHO "C2'" "C3'"  SING N N 17 
KHO "C2'" "O2'"  SING N N 18 
KHO "C2'" "H2'"  SING N N 19 
KHO "C3'" "O3'"  SING N N 20 
KHO "C3'" "C4'"  SING N N 21 
KHO "C3'" "H3'"  SING N N 22 
KHO "O3'" H6     SING N N 23 
KHO "O2'" H5     SING N N 24 
KHO "O4'" "C4'"  SING N N 25 
KHO "C4'" "C5'"  SING N N 26 
KHO "C4'" "H4'"  SING N N 27 
KHO "C5'" "O5'"  SING N N 28 
KHO "C5'" "H5'1" SING N N 29 
KHO "C5'" "H5'2" SING N N 30 
KHO "O5'" "H5'"  SING N N 31 
KHO C4    O6     SING N N 32 
KHO C4    C5     SING N N 33 
KHO C4    H4     SING N N 34 
KHO O6    HO6    SING N N 35 
KHO C5    O5     SING N N 36 
KHO C5    H51    SING N N 37 
KHO C5    H52    SING N N 38 
# 
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 
KHO SMILES           ACDLabs              10.04 O(C1C(O)COC(O)C1O)C2OC(CO)C(O)C2O                                                                                  
KHO InChI            InChI                1.02b InChI=1/C10H18O9/c11-1-4-5(13)6(14)10(18-4)19-8-3(12)2-17-9(16)7(8)15/h3-16H,1-2H2/t3-,4+,5+,6-,7-,8+,9-,10+/m1/s1 
KHO InChIKey         InChI                1.02b XAQWBYJKZNCZPL-DBMHWZGKBK                                                                                          
KHO SMILES_CANONICAL CACTVS               3.341 OC[C@@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O                                                
KHO SMILES           CACTVS               3.341 OC[CH]1O[CH](O[CH]2[CH](O)CO[CH](O)[CH]2O)[CH](O)[CH]1O                                                            
KHO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O)O                                          
KHO SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(C(C(O1)O)O)OC2C(C(C(O2)CO)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 
KHO "SYSTEMATIC NAME" ACDLabs              10.04 3-O-alpha-L-arabinofuranosyl-beta-D-xylopyranose                                               
KHO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyoxane-2,3,5-triol 
# 
