data_GLG
# 
_chem_comp.id                                    GLG 
_chem_comp.name                                  "ALPHA-D-GLUCOPYRANOSYL-2-CARBOXYLIC ACID AMIDE" 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C7 H13 N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-08-08 
_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                         ? 
_chem_comp.formula_weight                        207.181 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GLG 
_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        1GG8 
_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 
GLG C1  C1  C 0 1 N N S 34.098 22.660 27.781 -1.075 -0.880 0.491  C1  GLG 1  
GLG C2  C2  C 0 1 N N R 34.206 23.031 26.243 0.061  -0.879 1.514  C2  GLG 2  
GLG C3  C3  C 0 1 N N S 32.912 22.519 25.495 1.069  0.211  1.141  C3  GLG 3  
GLG C4  C4  C 0 1 N N S 32.555 21.051 25.866 1.503  0.000  -0.313 C4  GLG 4  
GLG C5  C5  C 0 1 N N R 32.437 20.907 27.455 0.257  -0.066 -1.199 C5  GLG 5  
GLG C6  C6  C 0 1 N N N 32.156 19.447 27.813 0.682  -0.244 -2.658 C6  GLG 6  
GLG O2  O2  O 0 1 N N N 34.346 24.435 26.128 -0.466 -0.616 2.816  O2  GLG 7  
GLG O3  O3  O 0 1 N N N 33.105 22.553 24.083 2.210  0.129  1.998  O3  GLG 8  
GLG O4  O4  O 0 1 N N N 31.360 20.632 25.225 2.328  1.089  -0.730 O4  GLG 9  
GLG O5  O5  O 0 1 N N N 33.704 21.294 28.045 -0.556 -1.169 -0.805 O5  GLG 10 
GLG O6  O6  O 0 1 N N N 33.261 18.658 27.381 -0.478 -0.300 -3.489 O6  GLG 11 
GLG N   N   N 0 1 N N N 31.899 23.773 28.642 -2.171 0.998  -0.687 N   GLG 12 
GLG C7  C7  C 0 1 N N N 33.221 23.599 28.634 -1.737 0.473  0.475  C7  GLG 13 
GLG O7  O7  O 0 1 N N N 33.957 24.136 29.454 -1.879 1.090  1.510  O7  GLG 14 
GLG H1  H1  H 0 1 N N N 35.156 22.799 28.101 -1.809 -1.638 0.765  H1  GLG 15 
GLG H2  H2  H 0 1 N N N 35.093 22.542 25.775 0.556  -1.850 1.511  H2  GLG 16 
GLG H3  H3  H 0 1 N N N 32.086 23.197 25.812 0.604  1.191  1.246  H3  GLG 17 
GLG H4  H4  H 0 1 N N N 33.373 20.385 25.504 2.060  -0.932 -0.396 H4  GLG 18 
GLG H5  H5  H 0 1 N N N 31.611 21.553 27.835 -0.310 0.858  -1.097 H5  GLG 19 
GLG H61 1H6 H 0 1 N N N 31.926 19.307 28.895 1.305  0.598  -2.961 H61 GLG 20 
GLG H62 2H6 H 0 1 N N N 31.184 19.084 27.403 1.248  -1.169 -2.762 H62 GLG 21 
GLG HO2 HO2 H 0 1 N N N 34.410 24.657 25.206 -1.095 -1.325 3.011  HO2 GLG 22 
GLG HO3 HO3 H 0 1 N N N 32.326 22.245 23.633 1.892  0.267  2.901  HO3 GLG 23 
GLG HO4 HO4 H 0 1 N N N 31.142 19.735 25.451 3.100  1.095  -0.147 HO4 GLG 24 
GLG HO6 HO6 H 0 1 N N N 33.086 17.751 27.603 -0.167 -0.412 -4.398 HO6 GLG 25 
GLG HN1 1HN H 0 1 N N N 31.286 23.326 27.959 -2.597 1.870  -0.697 HN1 GLG 26 
GLG HN2 2HN H 0 1 N N N 31.319 24.394 29.206 -2.053 0.506  -1.515 HN2 GLG 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 
GLG C1 C2  SING N N 1  
GLG C1 O5  SING N N 2  
GLG C1 C7  SING N N 3  
GLG C1 H1  SING N N 4  
GLG C2 C3  SING N N 5  
GLG C2 O2  SING N N 6  
GLG C2 H2  SING N N 7  
GLG C3 C4  SING N N 8  
GLG C3 O3  SING N N 9  
GLG C3 H3  SING N N 10 
GLG C4 C5  SING N N 11 
GLG C4 O4  SING N N 12 
GLG C4 H4  SING N N 13 
GLG C5 C6  SING N N 14 
GLG C5 O5  SING N N 15 
GLG C5 H5  SING N N 16 
GLG C6 O6  SING N N 17 
GLG C6 H61 SING N N 18 
GLG C6 H62 SING N N 19 
GLG O2 HO2 SING N N 20 
GLG O3 HO3 SING N N 21 
GLG O4 HO4 SING N N 22 
GLG O6 HO6 SING N N 23 
GLG N  C7  SING N N 24 
GLG N  HN1 SING N N 25 
GLG N  HN2 SING N N 26 
GLG C7 O7  DOUB 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 
GLG SMILES           ACDLabs              10.04 O=C(N)C1OC(CO)C(O)C(O)C1O                                                                                  
GLG InChI            InChI                1.02b InChI=1/C7H13NO6/c8-7(13)6-5(12)4(11)3(10)2(1-9)14-6/h2-6,9-12H,1H2,(H2,8,13)/t2-,3-,4+,5-,6+/m1/s1/f/h8H2 
GLG InChIKey         InChI                1.02b UKWLGCFJAVEFPE-FXIWNYFGDG                                                                                  
GLG SMILES_CANONICAL CACTVS               3.341 NC(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O                                                             
GLG SMILES           CACTVS               3.341 NC(=O)[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O                                                                   
GLG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)C(=O)N)O)O)O)O                                                        
GLG SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)C(=O)N)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 
GLG "SYSTEMATIC NAME" ACDLabs              10.04 "(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-carboxamide (non-preferred name)" 
GLG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide                                      
# 
