data_PRDCC_900115
# 
_chem_comp.id                                    PRD_900115 
_chem_comp.name                                  MANNOBIOSE 
_chem_comp.type                                  saccharide 
_chem_comp.formula                               "C12 H22 O11" 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.formula_weight                        342.296 
_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_900115 C1A  C1  C 0 1 N N R 8.014  10.939 18.311 3.971  0.667  0.542  BMA 1 C1  polymer 1 1 1  ? ? ? 
PRD_900115 C2A  C2  C 0 1 N N S 7.485  12.373 18.526 2.764  1.605  0.451  BMA 1 C2  polymer 1 1 2  ? ? ? 
PRD_900115 C3A  C3  C 0 1 N N R 6.739  12.906 17.281 1.503  0.844  0.869  BMA 1 C3  polymer 1 1 3  ? ? ? 
PRD_900115 C4A  C4  C 0 1 N N S 7.625  12.750 16.041 1.347  -0.392 -0.023 BMA 1 C4  polymer 1 1 4  ? ? ? 
PRD_900115 C5A  C5  C 0 1 N N R 8.122  11.273 15.909 2.608  -1.253 0.087  BMA 1 C5  polymer 1 1 5  ? ? ? 
PRD_900115 C6A  C6  C 0 1 N N N 8.861  10.917 14.644 2.485  -2.459 -0.847 BMA 1 C6  polymer 1 1 6  ? ? ? 
PRD_900115 O1A  O11 O 0 1 N N N 8.803  10.557 19.437 5.143  1.354  0.101  BMA 1 O1  polymer 1 1 7  ? ? ? 
PRD_900115 O2A  O1  O 0 1 N N N 8.579  13.248 18.844 2.620  2.068  -0.893 BMA 1 O2  polymer 1 1 8  ? ? ? 
PRD_900115 O3A  O2  O 0 1 N N N 6.538  14.324 17.520 0.361  1.690  0.717  BMA 1 O3  polymer 1 1 9  ? ? ? 
PRD_900115 O4A  O3  O 0 1 N N N 6.953  13.038 14.839 0.213  -1.150 0.405  BMA 1 O4  polymer 1 1 10 ? ? ? 
PRD_900115 O5A  O4  O 0 1 N N N 8.899  11.001 17.130 3.748  -0.476 -0.286 BMA 1 O5  polymer 1 1 11 ? ? ? 
PRD_900115 O6A  O5  O 0 1 N N N 10.227 11.306 14.554 3.608  -3.323 -0.660 BMA 1 O6  polymer 1 1 12 ? ? ? 
PRD_900115 C1B  C7  C 0 1 N N S 7.008  14.369 14.380 -1.010 -0.776 -0.233 BMA 2 C1  polymer 1 1 13 ? ? ? 
PRD_900115 C2B  C8  C 0 1 N N S 6.634  14.308 12.879 -2.126 -1.728 0.205  BMA 2 C2  polymer 1 1 14 ? ? ? 
PRD_900115 C3B  C9  C 0 1 N N S 6.518  15.722 12.304 -3.445 -1.285 -0.436 BMA 2 C3  polymer 1 1 15 ? ? ? 
PRD_900115 C4B  C10 C 0 1 N N S 5.641  16.591 13.196 -3.730 0.167  -0.039 BMA 2 C4  polymer 1 1 16 ? ? ? 
PRD_900115 C5B  C11 C 0 1 N N R 6.047  16.548 14.671 -2.552 1.046  -0.467 BMA 2 C5  polymer 1 1 17 ? ? ? 
PRD_900115 C6B  C12 C 0 1 N N N 4.936  17.159 15.599 -2.803 2.488  -0.020 BMA 2 C6  polymer 1 1 18 ? ? ? 
PRD_900115 O2B  O6  O 0 1 N N N 5.377  13.639 12.703 -2.251 -1.695 1.628  BMA 2 O2  polymer 1 1 19 ? ? ? 
PRD_900115 O3B  O7  O 0 1 N N N 6.049  15.746 10.983 -4.506 -2.124 0.025  BMA 2 O3  polymer 1 1 20 ? ? ? 
PRD_900115 O4B  O8  O 0 1 N N N 5.700  17.928 12.675 -4.921 0.615  -0.689 BMA 2 O4  polymer 1 1 21 ? ? ? 
PRD_900115 O5B  O9  O 0 1 N N N 6.008  15.138 15.121 -1.352 0.561  0.139  BMA 2 O5  polymer 1 1 22 ? ? ? 
PRD_900115 O6B  O10 O 0 1 N N N 5.618  17.151 16.859 -1.761 3.329  -0.520 BMA 2 O6  polymer 1 1 23 ? ? ? 
PRD_900115 H1A  H1  H 0 1 N N N 7.176  10.246 18.143 4.105  0.346  1.576  BMA 1 H1  polymer 1 1 24 ? ? ? 
PRD_900115 H2A  H2  H 0 1 N N N 6.775  12.353 19.366 2.913  2.456  1.117  BMA 1 H2  polymer 1 1 25 ? ? ? 
PRD_900115 H3A  H3  H 0 1 N N N 5.786  12.374 17.147 1.592  0.533  1.910  BMA 1 H3  polymer 1 1 26 ? ? ? 
PRD_900115 H4A  H4  H 0 1 N N N 8.505  13.401 16.153 1.207  -0.079 -1.057 BMA 1 H4  polymer 1 1 27 ? ? ? 
PRD_900115 H5A  H5  H 0 1 N N N 7.223  10.640 15.944 2.724  -1.599 1.114  BMA 1 H5  polymer 1 1 28 ? ? ? 
PRD_900115 H6A1 H6  H 0 1 N N N 8.821  9.823  14.535 1.567  -3.002 -0.621 BMA 1 H61 polymer 1 1 29 ? ? ? 
PRD_900115 H6A2 H7  H 0 1 N N N 8.327  11.389 13.806 2.459  -2.116 -1.882 BMA 1 H62 polymer 1 1 30 ? ? ? 
PRD_900115 H1O1 H22 H 0 1 N N N 8.252  10.511 20.209 5.948  0.819  0.131  BMA 1 HO1 polymer 1 1 31 ? ? ? 
PRD_900115 H2O1 H8  H 0 1 N N N 8.252  14.130 18.976 3.386  2.556  -1.225 BMA 1 HO2 polymer 1 1 32 ? ? ? 
PRD_900115 H3O1 H9  H 0 1 N N N 6.080  14.708 16.782 0.396  2.497  1.249  BMA 1 HO3 polymer 1 1 33 ? ? ? 
PRD_900115 H6A  H10 H 0 1 N N N 10.581 11.028 13.717 3.596  -4.110 -1.221 BMA 1 HO6 polymer 1 1 34 ? ? ? 
PRD_900115 H1B  H11 H 0 1 N N N 8.011  14.804 14.499 -0.887 -0.832 -1.315 BMA 2 H1  polymer 1 1 35 ? ? ? 
PRD_900115 H2B  H12 H 0 1 N N N 7.428  13.770 12.341 -1.887 -2.741 -0.117 BMA 2 H2  polymer 1 1 36 ? ? ? 
PRD_900115 H3B  H13 H 0 1 N N N 7.528  16.158 12.323 -3.367 -1.359 -1.520 BMA 2 H3  polymer 1 1 37 ? ? ? 
PRD_900115 H4B  H14 H 0 1 N N N 4.608  16.221 13.120 -3.858 0.231  1.042  BMA 2 H4  polymer 1 1 38 ? ? ? 
PRD_900115 H5B  H15 H 0 1 N N N 7.023  17.025 14.845 -2.450 1.014  -1.552 BMA 2 H5  polymer 1 1 39 ? ? ? 
PRD_900115 H6B1 H16 H 0 1 N N N 4.664  18.179 15.290 -3.762 2.827  -0.410 BMA 2 H61 polymer 1 1 40 ? ? ? 
PRD_900115 H6B2 H17 H 0 1 N N N 4.034  16.530 15.621 -2.816 2.534  1.069  BMA 2 H62 polymer 1 1 41 ? ? ? 
PRD_900115 H2O2 H18 H 0 1 N N N 5.160  13.609 11.778 -1.450 -1.959 2.099  BMA 2 HO2 polymer 1 1 42 ? ? ? 
PRD_900115 H3O2 H19 H 0 1 N N N 5.998  16.645 10.681 -4.387 -3.060 -0.186 BMA 2 HO3 polymer 1 1 43 ? ? ? 
PRD_900115 H4O1 H20 H 0 1 N N N 5.162  18.501 13.209 -5.708 0.099  -0.467 BMA 2 HO4 polymer 1 1 44 ? ? ? 
PRD_900115 H6B  H21 H 0 1 N N N 5.047  17.504 17.531 -1.855 4.260  -0.275 BMA 2 HO6 polymer 1 1 45 ? ? ? 
# 
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_900115 C1A O5A  SING N N 1  
PRD_900115 C1A O1A  SING N N 2  
PRD_900115 C1A C2A  SING N N 3  
PRD_900115 C2A C3A  SING N N 4  
PRD_900115 C2A O2A  SING N N 5  
PRD_900115 C3A C4A  SING N N 6  
PRD_900115 C3A O3A  SING N N 7  
PRD_900115 C4A O4A  SING N N 8  
PRD_900115 C4A C5A  SING N N 9  
PRD_900115 C5A C6A  SING N N 10 
PRD_900115 C5A O5A  SING N N 11 
PRD_900115 C6A O6A  SING N N 12 
PRD_900115 O4A C1B  SING N N 13 
PRD_900115 C1B C2B  SING N N 14 
PRD_900115 C1B O5B  SING N N 15 
PRD_900115 C2B C3B  SING N N 16 
PRD_900115 C2B O2B  SING N N 17 
PRD_900115 C3B O3B  SING N N 18 
PRD_900115 C3B C4B  SING N N 19 
PRD_900115 C4B C5B  SING N N 20 
PRD_900115 C4B O4B  SING N N 21 
PRD_900115 C5B O5B  SING N N 22 
PRD_900115 C5B C6B  SING N N 23 
PRD_900115 C6B O6B  SING N N 24 
PRD_900115 C1A H1A  SING N N 25 
PRD_900115 C2A H2A  SING N N 26 
PRD_900115 C3A H3A  SING N N 27 
PRD_900115 C4A H4A  SING N N 28 
PRD_900115 C5A H5A  SING N N 29 
PRD_900115 C6A H6A1 SING N N 30 
PRD_900115 C6A H6A2 SING N N 31 
PRD_900115 O2A H2O1 SING N N 32 
PRD_900115 O3A H3O1 SING N N 33 
PRD_900115 O6A H6A  SING N N 34 
PRD_900115 C1B H1B  SING N N 35 
PRD_900115 C2B H2B  SING N N 36 
PRD_900115 C3B H3B  SING N N 37 
PRD_900115 C4B H4B  SING N N 38 
PRD_900115 C5B H5B  SING N N 39 
PRD_900115 C6B H6B1 SING N N 40 
PRD_900115 C6B H6B2 SING N N 41 
PRD_900115 O2B H2O2 SING N N 42 
PRD_900115 O3B H3O2 SING N N 43 
PRD_900115 O4B H4O1 SING N N 44 
PRD_900115 O6B H6B  SING N N 45 
PRD_900115 O1A H1O1 SING N N 46 
# 
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_900115 SMILES           ACDLabs              10.04 "O(C1C(OC(O)C(O)C1O)CO)C2OC(C(O)C(O)C2O)CO"                                                                                                   
PRD_900115 SMILES_CANONICAL CACTVS               3.341 "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O"                                                        
PRD_900115 SMILES           CACTVS               3.341 "OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1O"                                                                       
PRD_900115 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O)CO)O)O)O)O"                                                    
PRD_900115 SMILES           "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O"                                                                                                 
PRD_900115 InChI            InChI                1.03  
;InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+
 ,10-,11-,12+/m1/s1
;
PRD_900115 InChIKey         InChI                1.03  GUBGYTABKSRVRQ-PZPXDAEZSA-N                                                                                                                   
# 
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_900115 "SYSTEMATIC NAME" ACDLabs              10.04 4-O-beta-D-mannopyranosyl-beta-D-mannopyranose                                                                               
PRD_900115 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;(2R,3S,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxane-2,3,4-trio
 l
;
# 
