data_289
# 
_chem_comp.id                                    289 
_chem_comp.name                                  D-glycero-alpha-D-manno-heptopyranose 
_chem_comp.type                                  D-saccharide 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C7 H14 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-09 
_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                        210.182 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     289 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2RIA 
_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 
289 O7  O7  O 0 1 N N N 32.921 -12.682 11.382 -4.169 0.505  0.558  O7  289 1  
289 C7  C7  C 0 1 N N N 31.734 -13.071 10.666 -2.910 0.782  -0.058 C7  289 2  
289 C6  C6  C 0 1 N N R 30.927 -11.822 10.275 -1.907 -0.311 0.316  C6  289 3  
289 O6  O6  O 0 1 N N N 31.504 -11.282 9.089  -2.333 -1.558 -0.238 O6  289 4  
289 C5  C5  C 0 1 N N R 29.409 -12.152 10.029 -0.528 0.049  -0.241 C5  289 5  
289 O5  O5  O 0 1 N N N 29.284 -12.921 8.749  -0.101 1.295  0.314  O5  289 6  
289 C1  C1  C 0 1 N N S 27.862 -13.260 8.401  1.171  1.740  -0.161 C1  289 7  
289 O1  O1  O 0 1 N Y N 27.128 -12.015 8.247  1.126  1.881  -1.582 O1  289 8  
289 C2  C2  C 0 1 N N S 27.223 -14.138 9.542  2.242  0.714  0.216  C2  289 9  
289 O2  O2  O 0 1 N Y N 27.954 -15.381 9.663  2.325  0.611  1.639  O2  289 10 
289 C3  C3  C 0 1 N N S 27.305 -13.351 10.887 1.865  -0.648 -0.374 C3  289 11 
289 O3  O3  O 0 1 N Y N 26.729 -14.140 11.920 2.821  -1.628 0.034  O3  289 12 
289 C4  C4  C 0 1 N N S 28.798 -13.018 11.206 0.475  -1.045 0.134  C4  289 13 
289 O4  O4  O 0 1 N Y N 28.879 -12.283 12.449 0.082  -2.280 -0.468 O4  289 14 
289 HO7 HO7 H 0 1 N N N 33.645 -12.596 10.773 -4.854 1.159  0.364  HO7 289 15 
289 H7  H7  H 0 1 N N N 32.020 -13.619 9.756  -3.033 0.807  -1.141 H7  289 16 
289 H7A H7A H 0 1 N N N 31.117 -13.715 11.310 -2.540 1.747  0.288  H7A 289 17 
289 H6  H6  H 0 1 N N N 30.967 -11.098 11.102 -1.850 -0.396 1.401  H6  289 18 
289 HO6 HO6 H 0 1 N N N 30.827 -11.162 8.433  -2.406 -1.555 -1.202 HO6 289 19 
289 H5  H5  H 0 1 N N N 28.855 -11.203 9.978  -0.585 0.135  -1.326 H5  289 20 
289 H1  H1  H 0 1 N N N 27.823 -13.837 7.466  1.412  2.701  0.293  H1  289 21 
289 HO1 HO1 H 0 1 N N N 26.968 -11.633 9.102  0.467  2.517  -1.893 HO1 289 22 
289 H2  H2  H 0 1 N N N 26.173 -14.359 9.301  3.206  1.030  -0.182 H2  289 23 
289 HO2 HO2 H 0 1 N N N 28.114 -15.740 8.798  2.556  1.439  2.081  HO2 289 24 
289 H3  H3  H 0 1 N N N 26.749 -12.405 10.810 1.850  -0.582 -1.462 H3  289 25 
289 HO3 HO3 H 0 1 N N N 26.601 -15.028 11.607 3.726  -1.436 -0.248 HO3 289 26 
289 H4  H4  H 0 1 N N N 29.369 -13.953 11.304 0.502  -1.159 1.217  H4  289 27 
289 HO4 HO4 H 0 1 N N N 28.897 -12.893 13.177 0.674  -3.019 -0.273 HO4 289 28 
# 
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 
289 C7 O7  SING N N 1  
289 O7 HO7 SING N N 2  
289 C6 C7  SING N N 3  
289 C7 H7  SING N N 4  
289 C7 H7A SING N N 5  
289 O6 C6  SING N N 6  
289 C5 C6  SING N N 7  
289 C6 H6  SING N N 8  
289 O6 HO6 SING N N 9  
289 O5 C5  SING N N 10 
289 C5 C4  SING N N 11 
289 C5 H5  SING N N 12 
289 C1 O5  SING N N 13 
289 O1 C1  SING N N 14 
289 C1 C2  SING N N 15 
289 C1 H1  SING N N 16 
289 O1 HO1 SING N N 17 
289 C2 O2  SING N N 18 
289 C2 C3  SING N N 19 
289 C2 H2  SING N N 20 
289 O2 HO2 SING N N 21 
289 C3 C4  SING N N 22 
289 C3 O3  SING N N 23 
289 C3 H3  SING N N 24 
289 O3 HO3 SING N N 25 
289 C4 O4  SING N N 26 
289 C4 H4  SING N N 27 
289 O4 HO4 SING N N 28 
# 
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 
289 SMILES           ACDLabs              10.04 OC1C(O)C(OC(O)C1O)C(O)CO                                                                
289 InChI            InChI                1.02b InChI=1/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3+,4+,5+,6-,7+/m1/s1 
289 InChIKey         InChI                1.02b BGWQRWREUZVRGI-QTNLNCNHBM                                                               
289 SMILES_CANONICAL CACTVS               3.341 OC[C@@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O                                    
289 SMILES           CACTVS               3.341 OC[CH](O)[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O                                              
289 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O)O                                 
289 SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C1C(C(C(C(O1)O)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 
289 "SYSTEMATIC NAME" ACDLabs              10.04 D-glycero-alpha-D-manno-heptopyranose                            
289 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol 
# 
