data_PRDCC_900117
# 
_chem_comp.id                                    PRD_900117 
_chem_comp.name                                  "beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranose" 
_chem_comp.type                                  saccharide 
_chem_comp.formula                               "C15 H26 O13" 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.formula_weight                        414.359 
_chem_comp.pdbx_type                             ? 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    ? 
_chem_comp.pdbx_initial_date                     ? 
_chem_comp.pdbx_modified_date                    ? 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   ? 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   ? 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_pcm                              ? 
_chem_comp.pdbx_processing_site                  ? 
# 
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_comp_id 
_chem_comp_atom.pdbx_residue_numbering 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_polymer_type 
_chem_comp_atom.pdbx_ref_id 
_chem_comp_atom.pdbx_component_id 
_chem_comp_atom.pdbx_ordinal 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
PRD_900117 O25 O10 O 0 1 N N N 16.163 -25.746 18.349 7.339  -1.399 1.403  XYP 1 O4A  polymer 1 1 1  ? ? ? 
PRD_900117 C20 C13 C 0 1 N N R 15.195 -25.102 17.486 6.398  -0.585 0.701  XYP 1 C1B  polymer 1 1 2  ? ? ? 
PRD_900117 C21 C14 C 0 1 N N R 14.867 -23.742 18.042 5.637  -1.442 -0.314 XYP 1 C2B  polymer 1 1 3  ? ? ? 
PRD_900117 C22 C15 C 0 1 N N R 14.006 -22.972 17.142 4.589  -0.576 -1.019 XYP 1 C3B  polymer 1 1 4  ? ? ? 
PRD_900117 C17 C11 C 0 1 N N R 14.555 -22.895 15.791 3.661  0.041  0.032  XYP 1 C4B  polymer 1 1 5  ? ? ? 
PRD_900117 C18 C12 C 0 1 N N N 14.888 -24.265 15.233 4.498  0.841  1.033  XYP 1 C5B  polymer 1 1 6  ? ? ? 
PRD_900117 O24 O9  O 0 1 N N N 14.193 -23.903 19.312 6.552  -1.965 -1.279 XYP 1 O2B  polymer 1 1 7  ? ? ? 
PRD_900117 O23 O8  O 0 1 N N N 13.859 -21.668 17.653 3.825  -1.385 -1.916 XYP 1 O3B  polymer 1 1 8  ? ? ? 
PRD_900117 O16 O6  O 0 1 N N N 13.578 -22.242 14.903 2.724  0.909  -0.609 XYP 1 O4B  polymer 1 1 9  ? ? ? 
PRD_900117 O19 O7  O 0 1 N N N 15.744 -25.024 16.126 5.473  -0.016 1.630  XYP 1 O5B  polymer 1 1 10 ? ? ? 
PRD_900117 C11 C8  C 0 1 N N S 14.272 -21.424 13.947 1.466  1.002  0.062  XYP 2 C1B  polymer 1 1 11 ? ? ? 
PRD_900117 C12 C9  C 0 1 N N R 13.362 -21.176 12.756 0.590  2.045  -0.638 XYP 2 C2B  polymer 1 1 12 ? ? ? 
PRD_900117 C13 C10 C 0 1 N N R 13.953 -20.225 11.796 -0.778 2.096  0.049  XYP 2 C3B  polymer 1 1 13 ? ? ? 
PRD_900117 C08 C6  C 0 1 N N R 14.361 -18.986 12.436 -1.404 0.698  0.019  XYP 2 C4B  polymer 1 1 14 ? ? ? 
PRD_900117 C09 C7  C 0 1 N N N 15.273 -19.235 13.641 -0.451 -0.293 0.693  XYP 2 C5B  polymer 1 1 15 ? ? ? 
PRD_900117 O15 O5  O 0 1 N N N 13.113 -22.410 12.094 1.216  3.327  -0.554 XYP 2 O2B  polymer 1 1 16 ? ? ? 
PRD_900117 O14 O4  O 0 1 N N N 12.968 -19.921 10.759 -1.626 3.014  -0.643 XYP 2 O3B  polymer 1 1 17 ? ? ? 
PRD_900117 O07 O2  O 0 1 N N N 15.057 -18.201 11.500 -2.648 0.717  0.721  XYP 2 O4B  polymer 1 1 18 ? ? ? 
PRD_900117 O10 O3  O 0 1 N N N 14.684 -20.179 14.591 0.811  -0.268 0.025  XYP 2 O5B  polymer 1 1 19 ? ? ? 
PRD_900117 C05 C5  C 0 1 N N S 15.054 -16.826 11.926 -3.603 -0.229 0.237  XYP 3 C1B  polymer 1 1 20 ? ? ? 
PRD_900117 C04 C4  C 0 1 N N R 16.448 -16.225 11.672 -4.843 -0.208 1.135  XYP 3 C2B  polymer 1 1 21 ? ? ? 
PRD_900117 C03 C3  C 0 1 N N S 16.485 -14.766 11.941 -5.886 -1.181 0.575  XYP 3 C3B  polymer 1 1 22 ? ? ? 
PRD_900117 C02 C2  C 0 1 N N R 15.436 -14.050 11.219 -6.208 -0.791 -0.871 XYP 3 C4B  polymer 1 1 23 ? ? ? 
PRD_900117 C01 C1  C 0 1 N N N 14.046 -14.651 11.474 -4.915 -0.789 -1.691 XYP 3 C5B  polymer 1 1 24 ? ? ? 
PRD_900117 O26 O11 O 0 1 N N N 17.423 -16.901 12.548 -4.481 -0.605 2.458  XYP 3 O2B  polymer 1 1 25 ? ? ? 
PRD_900117 O27 O12 O 0 1 N N N 17.748 -14.253 11.541 -7.075 -1.115 1.364  XYP 3 O3B  polymer 1 1 26 ? ? ? 
PRD_900117 O28 O13 O 0 1 N N N 15.438 -12.652 11.642 -7.125 -1.735 -1.427 XYP 3 O4B  polymer 1 1 27 ? ? ? 
PRD_900117 O06 O1  O 0 1 N N N 14.012 -16.111 11.206 -3.978 0.113  -1.099 XYP 3 O5B  polymer 1 1 28 ? ? ? 
PRD_900117 H23 H23 H 0 1 N N N 15.815 -25.800 19.231 7.857  -0.921 2.064  XYP 1 HO4A polymer 1 1 29 ? ? ? 
PRD_900117 H18 H18 H 0 1 N N N 14.273 -25.701 17.465 6.925  0.213  0.179  XYP 1 H1B  polymer 1 1 30 ? ? ? 
PRD_900117 H19 H19 H 0 1 N N N 15.807 -23.192 18.197 5.143  -2.265 0.203  XYP 1 H2B  polymer 1 1 31 ? ? ? 
PRD_900117 H20 H20 H 0 1 N N N 13.021 -23.460 17.095 5.086  0.217  -1.577 XYP 1 H3B  polymer 1 1 32 ? ? ? 
PRD_900117 H15 H15 H 0 1 N N N 15.477 -22.295 15.810 3.125  -0.751 0.555  XYP 1 H4B  polymer 1 1 33 ? ? ? 
PRD_900117 H16 H16 H 0 1 N N N 13.952 -24.823 15.079 5.001  1.658  0.516  XYP 1 H5B1 polymer 1 1 34 ? ? ? 
PRD_900117 H17 H17 H 0 1 N N N 15.403 -24.140 14.269 3.848  1.247  1.808  XYP 1 H5B2 polymer 1 1 35 ? ? ? 
PRD_900117 H22 H22 H 0 1 N N N 14.745 -24.402 19.903 7.248  -2.521 -0.900 XYP 1 HO2B polymer 1 1 36 ? ? ? 
PRD_900117 H21 H21 H 0 1 N N N 13.502 -21.710 18.532 4.350  -1.808 -2.609 XYP 1 HO3B polymer 1 1 37 ? ? ? 
PRD_900117 H10 H10 H 0 1 N N N 15.166 -21.957 13.592 1.627  1.298  1.098  XYP 2 H1B  polymer 1 1 38 ? ? ? 
PRD_900117 H11 H11 H 0 1 N N N 12.414 -20.761 13.128 0.463  1.770  -1.685 XYP 2 H2B  polymer 1 1 39 ? ? ? 
PRD_900117 H12 H12 H 0 1 N N N 14.831 -20.694 11.328 -0.655 2.419  1.083  XYP 2 H3B  polymer 1 1 40 ? ? ? 
PRD_900117 H7  H7  H 0 1 N N N 13.468 -18.448 12.786 -1.573 0.396  -1.014 XYP 2 H4B  polymer 1 1 41 ? ? ? 
PRD_900117 H8  H8  H 0 1 N N N 16.230 -19.642 13.283 -0.316 -0.013 1.738  XYP 2 H5B1 polymer 1 1 42 ? ? ? 
PRD_900117 H9  H9  H 0 1 N N N 15.451 -18.279 14.155 -0.873 -1.297 0.637  XYP 2 H5B2 polymer 1 1 43 ? ? ? 
PRD_900117 H14 H14 H 0 1 N N N 12.732 -23.028 12.707 2.090  3.366  -0.966 XYP 2 HO2B polymer 1 1 44 ? ? ? 
PRD_900117 H13 H13 H 0 1 N N N 12.695 -20.726 10.335 -1.291 3.921  -0.664 XYP 2 HO3B polymer 1 1 45 ? ? ? 
PRD_900117 H6  H6  H 0 1 N N N 14.850 -16.776 13.006 -3.164 -1.226 0.248  XYP 3 H1B  polymer 1 1 46 ? ? ? 
PRD_900117 H5  H5  H 0 1 N N N 16.718 -16.405 10.621 -5.260 0.799  1.156  XYP 3 H2B  polymer 1 1 47 ? ? ? 
PRD_900117 H4  H4  H 0 1 N N N 16.349 -14.605 13.021 -5.488 -2.195 0.599  XYP 3 H3B  polymer 1 1 48 ? ? ? 
PRD_900117 H3  H3  H 0 1 N N N 15.640 -14.102 10.139 -6.652 0.204  -0.890 XYP 3 H4B  polymer 1 1 49 ? ? ? 
PRD_900117 H1  H1  H 0 1 N N N 13.318 -14.153 10.817 -4.493 -1.794 -1.706 XYP 3 H5B1 polymer 1 1 50 ? ? ? 
PRD_900117 H2  H2  H 0 1 N N N 13.771 -14.477 12.525 -5.132 -0.471 -2.711 XYP 3 H5B2 polymer 1 1 51 ? ? ? 
PRD_900117 H24 H24 H 0 1 N N N 18.288 -16.538 12.400 -3.820 -0.035 2.873  XYP 3 HO2B polymer 1 1 52 ? ? ? 
PRD_900117 H25 H25 H 0 1 N N N 18.438 -14.712 12.005 -7.781 -1.703 1.061  XYP 3 HO3B polymer 1 1 53 ? ? ? 
PRD_900117 H26 H26 H 0 1 N N N 16.296 -12.275 11.486 -7.370 -1.552 -2.345 XYP 3 HO4B polymer 1 1 54 ? ? ? 
# 
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 
PRD_900117 O14 C13 SING N N 1  
PRD_900117 O06 C01 SING N N 2  
PRD_900117 O06 C05 SING N N 3  
PRD_900117 C02 C01 SING N N 4  
PRD_900117 C02 O28 SING N N 5  
PRD_900117 C02 C03 SING N N 6  
PRD_900117 O07 C05 SING N N 7  
PRD_900117 O07 C08 SING N N 8  
PRD_900117 O27 C03 SING N N 9  
PRD_900117 C04 C05 SING N N 10 
PRD_900117 C04 C03 SING N N 11 
PRD_900117 C04 O26 SING N N 12 
PRD_900117 C13 C08 SING N N 13 
PRD_900117 C13 C12 SING N N 14 
PRD_900117 O15 C12 SING N N 15 
PRD_900117 C08 C09 SING N N 16 
PRD_900117 C12 C11 SING N N 17 
PRD_900117 C09 O10 SING N N 18 
PRD_900117 C11 O10 SING N N 19 
PRD_900117 C11 O16 SING N N 20 
PRD_900117 O16 C17 SING N N 21 
PRD_900117 C18 C17 SING N N 22 
PRD_900117 C18 O19 SING N N 23 
PRD_900117 C17 C22 SING N N 24 
PRD_900117 O19 C20 SING N N 25 
PRD_900117 C22 O23 SING N N 26 
PRD_900117 C22 C21 SING N N 27 
PRD_900117 C20 C21 SING N N 28 
PRD_900117 C20 O25 SING N N 29 
PRD_900117 C21 O24 SING N N 30 
PRD_900117 C01 H1  SING N N 31 
PRD_900117 C01 H2  SING N N 32 
PRD_900117 C02 H3  SING N N 33 
PRD_900117 C03 H4  SING N N 34 
PRD_900117 C04 H5  SING N N 35 
PRD_900117 C05 H6  SING N N 36 
PRD_900117 C08 H7  SING N N 37 
PRD_900117 C09 H8  SING N N 38 
PRD_900117 C09 H9  SING N N 39 
PRD_900117 C11 H10 SING N N 40 
PRD_900117 C12 H11 SING N N 41 
PRD_900117 C13 H12 SING N N 42 
PRD_900117 O14 H13 SING N N 43 
PRD_900117 O15 H14 SING N N 44 
PRD_900117 C17 H15 SING N N 45 
PRD_900117 C18 H16 SING N N 46 
PRD_900117 C18 H17 SING N N 47 
PRD_900117 C20 H18 SING N N 48 
PRD_900117 C21 H19 SING N N 49 
PRD_900117 C22 H20 SING N N 50 
PRD_900117 O23 H21 SING N N 51 
PRD_900117 O24 H22 SING N N 52 
PRD_900117 O25 H23 SING N N 53 
PRD_900117 O26 H24 SING N N 54 
PRD_900117 O27 H25 SING N N 55 
PRD_900117 O28 H26 SING N N 56 
# 
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 
PRD_900117 SMILES           ACDLabs              12.01 "C1C(O)C(C(C(O1)OC3COC(OC2C(C(C(OC2)O)O)O)C(C3O)O)O)O"                                                                                                                 
PRD_900117 InChI            InChI                1.03  
;InChI=1S/C15H26O13/c16-4-1-25-14(11(21)7(4)17)28-6-3-26-15(12(22)9(6)19)27-5-2-24-13(23)10(20)8(5)18/h4-23H,1-3H2/t4-,5
 -,6-,7+,8+,9+,10-,11-,12-,13-,14+,15+/m1/s1
;
PRD_900117 InChIKey         InChI                1.03  JCSJTDYCNQHPRJ-MMDFAQQLSA-N                                                                                                                                            
PRD_900117 SMILES_CANONICAL CACTVS               3.385 "O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O"                                                                 
PRD_900117 SMILES           CACTVS               3.385 "O[CH]1CO[CH](O[CH]2CO[CH](O[CH]3CO[CH](O)[CH](O)[CH]3O)[CH](O)[CH]2O)[CH](O)[CH]1O"                                                                                   
PRD_900117 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@@H]3CO[C@H]([C@@H]([C@H]3O)O)O)O)O)O"                                                             
PRD_900117 SMILES           "OpenEye OEToolkits" 2.0.7 "C1C(C(C(C(O1)OC2COC(C(C2O)O)OC3COC(C(C3O)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 
PRD_900117 "SYSTEMATIC NAME" ACDLabs              12.01 "beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranose"                                                                                              
PRD_900117 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 
;(2~{S},3~{R},4~{S},5~{R})-2-[(3~{R},4~{R},5~{R},6~{S})-4,5-bis(oxidanyl)-6-[(3~{R},4~{R},5~{R},6~{R})-4,5,6-tris(oxidan
 yl)oxan-3-yl]oxy-oxan-3-yl]oxyoxane-3,4,5-triol
;
# 
