data_149
# 
_chem_comp.id                                    149 
_chem_comp.name                                  D-GALCTOPYRANOSYL-1-ON 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H10 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-10-02 
_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                        178.140 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     149 
_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        1JZ5 
_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 
149 C1  C1  C 0 1 N N N -10.469 -28.097 -26.540 1.387  -0.198 -0.492 C1  149 1  
149 C2  C2  C 0 1 N N R -9.443  -29.046 -25.996 0.305  -0.320 -1.543 C2  149 2  
149 C3  C3  C 0 1 N N S -8.512  -29.613 -27.087 -0.865 0.584  -1.141 C3  149 3  
149 C4  C4  C 0 1 N N R -9.379  -30.087 -28.293 -1.300 0.241  0.286  C4  149 4  
149 C5  C5  C 0 1 N N R -9.851  -28.751 -28.882 -0.131 0.483  1.246  C5  149 5  
149 C6  C6  C 0 1 N N N -11.024 -29.004 -29.816 -0.530 0.052  2.659  C6  149 6  
149 O1  O1  O 0 1 N N N -11.076 -27.361 -25.751 2.541  -0.018 -0.800 O1  149 7  
149 O2  O2  O 0 1 N N N -8.629  -28.454 -24.892 0.818  0.090  -2.812 O2  149 8  
149 O3  O3  O 0 1 N N N -7.925  -30.780 -26.501 -1.958 0.378  -2.037 O3  149 9  
149 O4  O4  O 0 1 N N N -10.482 -30.853 -27.726 -1.687 -1.133 0.349  O4  149 10 
149 O5  O5  O 0 1 N N N -10.655 -28.020 -27.942 1.016  -0.298 0.803  O5  149 11 
149 O6  O6  O 0 1 N N N -10.549 -29.813 -30.880 0.563  0.274  3.551  O6  149 12 
149 H2  H2  H 0 1 N N N -10.035 -29.890 -25.573 -0.034 -1.354 -1.603 H2  149 13 
149 H3  H3  H 0 1 N N N -7.762  -28.862 -27.430 -0.550 1.627  -1.183 H3  149 14 
149 H4  H4  H 0 1 N N N -8.879  -30.725 -29.058 -2.143 0.869  0.571  H4  149 15 
149 H5  H5  H 0 1 N N N -8.921  -28.271 -29.267 0.127  1.542  1.247  H5  149 16 
149 H61 1H6 H 0 1 N N N -11.908 -29.441 -29.296 -0.788 -1.006 2.656  H61 149 17 
149 H62 2H6 H 0 1 N N N -11.512 -28.065 -30.166 -1.391 0.635  2.987  H62 149 18 
149 HO2 HO2 H 0 1 N N N -7.979  -29.055 -24.547 1.561  -0.494 -3.016 HO2 149 19 
149 HO3 HO3 H 0 1 N N N -7.351  -31.129 -27.173 -1.640 0.603  -2.922 HO3 149 20 
149 HO4 HO4 H 0 1 N N N -11.010 -31.141 -28.460 -2.421 -1.245 -0.269 HO4 149 21 
149 HO6 HO6 H 0 1 N N N -11.281 -29.971 -31.463 0.270  -0.009 4.428  HO6 149 22 
# 
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 
149 C1 C2  SING N N 1  
149 C1 O1  DOUB N N 2  
149 C1 O5  SING N N 3  
149 C2 C3  SING N N 4  
149 C2 O2  SING N N 5  
149 C2 H2  SING N N 6  
149 C3 C4  SING N N 7  
149 C3 O3  SING N N 8  
149 C3 H3  SING N N 9  
149 C4 C5  SING N N 10 
149 C4 O4  SING N N 11 
149 C4 H4  SING N N 12 
149 C5 C6  SING N N 13 
149 C5 O5  SING N N 14 
149 C5 H5  SING N N 15 
149 C6 O6  SING N N 16 
149 C6 H61 SING N N 17 
149 C6 H62 SING N N 18 
149 O2 HO2 SING N N 19 
149 O3 HO3 SING N N 20 
149 O4 HO4 SING N N 21 
149 O6 HO6 SING N N 22 
# 
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 
149 SMILES           ACDLabs              10.04 O=C1OC(CO)C(O)C(O)C1O                                                           
149 InChI            InChI                1.02b InChI=1/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3+,4+,5-/m1/s1 
149 InChIKey         InChI                1.02b PHOQVHQSTUBQQK-MGCNEYSABJ                                                       
149 SMILES_CANONICAL CACTVS               3.341 OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@H]1O                                          
149 SMILES           CACTVS               3.341 OC[CH]1OC(=O)[CH](O)[CH](O)[CH]1O                                               
149 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@@H]([C@@H]([C@H](C(=O)O1)O)O)O)O                                    
149 SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(=O)O1)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 
149 "SYSTEMATIC NAME" ACDLabs              10.04 "(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-one (non-preferred name)" 
149 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one                                       
# 
