data_GLS
# 
_chem_comp.id                                    GLS 
_chem_comp.name                                  "BETA-D-GLUCOPYRANOSE SPIROHYDANTOIN" 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C8 H12 N2 O7" 
_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                         ? 
_chem_comp.formula_weight                        248.190 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GLS 
_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        1A8I 
_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 
GLS C1  C1  C 0 1 N N S 33.945 22.824 27.575 0.009  -0.420 -0.711 C1  GLS 1  
GLS C2  C2  C 0 1 N N R 33.920 23.170 26.040 -1.407 -0.656 -0.195 C2  GLS 2  
GLS O2  O2  O 0 1 N N N 33.883 24.589 25.923 -2.351 -0.189 -1.161 O2  GLS 3  
GLS C3  C3  C 0 1 N N S 32.629 22.586 25.382 -1.597 0.108  1.119  C3  GLS 4  
GLS O3  O3  O 0 1 N N N 32.893 22.675 23.997 -2.859 -0.235 1.696  O3  GLS 5  
GLS C4  C4  C 0 1 N N S 32.568 21.114 25.758 -0.466 -0.281 2.078  C4  GLS 6  
GLS O4  O4  O 0 1 N N N 31.444 20.526 25.119 -0.543 0.518  3.259  O4  GLS 7  
GLS C5  C5  C 0 1 N N R 32.540 20.878 27.265 0.878  -0.043 1.386  C5  GLS 8  
GLS C6  C6  C 0 1 N N N 32.374 19.439 27.716 2.014  -0.384 2.352  C6  GLS 9  
GLS O6  O6  O 0 1 N N N 33.434 18.667 27.141 3.270  -0.160 1.708  O6  GLS 10 
GLS O5  O5  O 0 1 N N N 33.686 21.436 27.897 0.976  -0.870 0.227  O5  GLS 11 
GLS N2  N2  N 0 1 N N N 35.241 23.150 28.148 0.197  -1.089 -2.005 N2  GLS 12 
GLS C8  C8  C 0 1 N N N 35.063 23.988 29.175 0.468  -0.119 -2.900 C8  GLS 13 
GLS O8  O8  O 0 1 N N N 36.020 24.419 29.870 0.678  -0.327 -4.079 O8  GLS 14 
GLS N1  N1  N 0 1 N N N 33.811 24.356 29.431 0.479  1.098  -2.345 N1  GLS 15 
GLS C7  C7  C 0 1 N N N 33.060 23.672 28.497 0.214  1.044  -1.023 C7  GLS 16 
GLS O7  O7  O 0 1 N N N 31.844 23.772 28.471 0.154  1.975  -0.249 O7  GLS 17 
GLS H2  H2  H 0 1 N N N 34.815 22.739 25.534 -1.559 -1.721 -0.023 H2  GLS 18 
GLS HO2 HO2 H 0 1 N N N 33.867 24.797 24.996 -3.230 -0.357 -0.797 HO2 GLS 19 
GLS H3  H3  H 0 1 N N N 31.686 23.100 25.683 -1.562 1.180  0.928  H3  GLS 20 
GLS HO3 HO3 H 0 1 N N N 32.108 22.319 23.596 -2.936 0.267  2.519  HO3 GLS 21 
GLS H4  H4  H 0 1 N N N 33.506 20.627 25.403 -0.560 -1.334 2.343  H4  GLS 22 
GLS HO4 HO4 H 0 1 N N N 31.405 19.606 25.353 0.183  0.240  3.833  HO4 GLS 23 
GLS H5  H5  H 0 1 N N N 31.609 21.401 27.585 0.954  1.003  1.092  H5  GLS 24 
GLS H61 1H6 H 0 1 N N N 32.321 19.338 28.825 1.939  -1.431 2.647  H61 GLS 25 
GLS H62 2H6 H 0 1 N N N 31.364 19.027 27.480 1.941  0.247  3.237  H62 GLS 26 
GLS HO6 HO6 H 0 1 N N N 33.330 17.765 27.423 3.957  -0.386 2.350  HO6 GLS 27 
GLS HN2 HN2 H 0 1 N N N 35.891 23.518 27.454 0.138  -2.041 -2.181 HN2 GLS 28 
GLS HN1 HN1 H 0 1 N N N 33.504 25.000 30.159 0.655  1.917  -2.833 HN1 GLS 29 
# 
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 
GLS C1 C2  SING N N 1  
GLS C1 O5  SING N N 2  
GLS C1 N2  SING N N 3  
GLS C1 C7  SING N N 4  
GLS C2 O2  SING N N 5  
GLS C2 C3  SING N N 6  
GLS C2 H2  SING N N 7  
GLS O2 HO2 SING N N 8  
GLS C3 O3  SING N N 9  
GLS C3 C4  SING N N 10 
GLS C3 H3  SING N N 11 
GLS O3 HO3 SING N N 12 
GLS C4 O4  SING N N 13 
GLS C4 C5  SING N N 14 
GLS C4 H4  SING N N 15 
GLS O4 HO4 SING N N 16 
GLS C5 C6  SING N N 17 
GLS C5 O5  SING N N 18 
GLS C5 H5  SING N N 19 
GLS C6 O6  SING N N 20 
GLS C6 H61 SING N N 21 
GLS C6 H62 SING N N 22 
GLS O6 HO6 SING N N 23 
GLS N2 C8  SING N N 24 
GLS N2 HN2 SING N N 25 
GLS C8 O8  DOUB N N 26 
GLS C8 N1  SING N N 27 
GLS N1 C7  SING N N 28 
GLS N1 HN1 SING N N 29 
GLS C7 O7  DOUB N N 30 
# 
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 
GLS SMILES           ACDLabs              10.04 O=C2NC(=O)NC21OC(C(O)C(O)C1O)CO                                                                                                 
GLS InChI            InChI                1.02b InChI=1/C8H12N2O7/c11-1-2-3(12)4(13)5(14)8(17-2)6(15)9-7(16)10-8/h2-5,11-14H,1H2,(H2,9,10,15,16)/t2-,3-,4+,5-,8+/m1/s1/f/h9-10H 
GLS InChIKey         InChI                1.02b QRXBDPYWCAAAAI-NBFZRJOVDK                                                                                                       
GLS SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@@]2(NC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O                                                                           
GLS SMILES           CACTVS               3.341 OC[CH]1O[C]2(NC(=O)NC2=O)[CH](O)[CH](O)[CH]1O                                                                                   
GLS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@]2(O1)C(=O)NC(=O)N2)O)O)O)O                                                                      
GLS SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C2(O1)C(=O)NC(=O)N2)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 
GLS "SYSTEMATIC NAME" ACDLabs              10.04 (5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione 
GLS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (5S,6R,7S,8S,9R)-6,7,8-trihydroxy-9-(hydroxymethyl)-10-oxa-1,3-diazaspiro[4.5]decane-2,4-dione  
# 
