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 2020-07-17 _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 H61 H 0 1 N N N 32.321 19.338 28.825 1.939 -1.431 2.647 H61 GLS 25 GLS H62 H62 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 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" GLS InChI InChI 1.03 "InChI=1S/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" GLS InChIKey InChI 1.03 QRXBDPYWCAAAAI-WWHASAIZSA-N # # 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" # # loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source _pdbx_chem_comp_feature.support GLS "CARBOHYDRATE ISOMER" D PDB ? GLS "CARBOHYDRATE RING" pyranose PDB ? GLS "CARBOHYDRATE ANOMER" beta PDB ? GLS "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GLS "Create component" 1999-07-08 EBI GLS "Modify descriptor" 2011-06-04 RCSB GLS "Other modification" 2020-07-03 RCSB GLS "Modify linking type" 2020-07-17 RCSB ##