data_MBG
# 
_chem_comp.id                                    MBG 
_chem_comp.name                                  METHYL-BETA-GALACTOSE 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C7 H14 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                         MGA 
_chem_comp.formula_weight                        194.182 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MBG 
_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        1QF3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
MBG C1  C1  C 0 1 N N R 54.236 -12.381 16.537 1.169  0.185  -0.327 C1  MBG 1  
MBG C2  C2  C 0 1 N N R 53.034 -12.194 15.666 0.257  -0.132 -1.514 C2  MBG 2  
MBG C3  C3  C 0 1 N N S 52.213 -11.055 16.250 -1.092 0.565  -1.307 C3  MBG 3  
MBG C4  C4  C 0 1 N N R 51.916 -11.234 17.768 -1.645 0.165  0.064  C4  MBG 4  
MBG C5  C5  C 0 1 N N R 53.213 -11.508 18.531 -0.589 0.459  1.133  C5  MBG 5  
MBG C6  C6  C 0 1 N N N 53.087 -11.754 20.020 -1.145 0.092  2.510  C6  MBG 6  
MBG C7  C7  C 0 1 N N N 56.258 -13.615 16.614 3.245  -0.099 0.606  C7  MBG 7  
MBG O1  O1  O 0 1 N N N 55.001 -13.434 15.975 2.441  -0.433 -0.526 O1  MBG 8  
MBG O2  O2  O 0 1 N N N 53.424 -11.947 14.327 0.859  0.340  -2.720 O2  MBG 9  
MBG O3  O3  O 0 1 N N N 50.983 -11.070 15.550 -2.005 0.161  -2.329 O3  MBG 10 
MBG O4  O4  O 0 1 N N N 51.003 -12.286 17.985 -1.954 -1.230 0.069  O4  MBG 11 
MBG O5  O5  O 0 1 N N N 53.842 -12.633 17.907 0.584  -0.309 0.876  O5  MBG 12 
MBG O6  O6  O 0 1 N N N 54.392 -11.907 20.560 -0.163 0.372  3.510  O6  MBG 13 
MBG H1  H1  H 0 1 N N N 54.860 -11.458 16.574 1.300  1.265  -0.249 H1  MBG 14 
MBG H2  H2  H 0 1 N N N 52.410 -13.118 15.641 0.104  -1.209 -1.580 H2  MBG 15 
MBG H3  H3  H 0 1 N N N 52.780 -10.100 16.145 -0.955 1.646  -1.345 H3  MBG 16 
MBG H4  H4  H 0 1 N N N 51.459 -10.288 18.143 -2.547 0.739  0.276  H4  MBG 17 
MBG H5  H5  H 0 1 N N N 53.813 -10.570 18.471 -0.339 1.519  1.113  H5  MBG 18 
MBG H61 1H6 H 0 1 N N N 52.498 -10.960 20.537 -2.042 0.679  2.707  H61 MBG 19 
MBG H62 2H6 H 0 1 N N N 52.420 -12.615 20.257 -1.393 -0.968 2.531  H62 MBG 20 
MBG H71 1H7 H 0 1 N N N 56.859 -14.443 16.172 4.231  -0.552 0.498  H71 MBG 21 
MBG H72 2H7 H 0 1 N N N 56.839 -12.663 16.623 3.349  0.983  0.672  H72 MBG 22 
MBG H73 3H7 H 0 1 N N N 56.127 -13.761 17.711 2.770  -0.475 1.512  H73 MBG 23 
MBG HO2 HO2 H 0 1 N N N 52.660 -11.828 13.773 1.703  -0.122 -2.811 HO2 MBG 24 
MBG HO3 HO3 H 0 1 N N N 50.470 -10.358 15.914 -1.619 0.432  -3.173 HO3 MBG 25 
MBG HO4 HO4 H 0 1 N N N 50.821 -12.395 18.911 -2.621 -1.370 -0.616 HO4 MBG 26 
MBG HO6 HO6 H 0 1 N N N 54.313 -12.061 21.494 -0.553 0.128  4.360  HO6 MBG 27 
# 
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 
MBG C1 C2  SING N N 1  
MBG C1 O1  SING N N 2  
MBG C1 O5  SING N N 3  
MBG C1 H1  SING N N 4  
MBG C2 C3  SING N N 5  
MBG C2 O2  SING N N 6  
MBG C2 H2  SING N N 7  
MBG C3 C4  SING N N 8  
MBG C3 O3  SING N N 9  
MBG C3 H3  SING N N 10 
MBG C4 C5  SING N N 11 
MBG C4 O4  SING N N 12 
MBG C4 H4  SING N N 13 
MBG C5 C6  SING N N 14 
MBG C5 O5  SING N N 15 
MBG C5 H5  SING N N 16 
MBG C6 O6  SING N N 17 
MBG C6 H61 SING N N 18 
MBG C6 H62 SING N N 19 
MBG C7 O1  SING N N 20 
MBG C7 H71 SING N N 21 
MBG C7 H72 SING N N 22 
MBG C7 H73 SING N N 23 
MBG O2 HO2 SING N N 24 
MBG O3 HO3 SING N N 25 
MBG O4 HO4 SING N N 26 
MBG O6 HO6 SING N N 27 
# 
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 
MBG SMILES           ACDLabs              10.04 OC1C(O)C(O)C(OC1OC)CO                                                                 
MBG InChI            InChI                1.02b InChI=1/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1 
MBG InChIKey         InChI                1.02b HOVAGTYPODGVJG-VOQCIKJUBJ                                                             
MBG SMILES_CANONICAL CACTVS               3.341 CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O                                            
MBG SMILES           CACTVS               3.341 CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O                                                  
MBG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O                                          
MBG SMILES           "OpenEye OEToolkits" 1.5.0 COC1C(C(C(C(O1)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 
MBG "SYSTEMATIC NAME" ACDLabs              10.04 "methyl beta-D-galactopyranoside"                              
MBG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxy-oxane-3,4,5-triol 
# 
