data_GLG # _chem_comp.id GLG _chem_comp.name "ALPHA-D-GLUCOPYRANOSYL-2-CARBOXYLIC ACID AMIDE" _chem_comp.type D-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 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 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 H61 H 0 1 N N N 31.926 19.307 28.895 1.305 0.598 -2.961 H61 GLG 20 GLG H62 H62 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 HN1 H 0 1 N N N 31.286 23.326 27.959 -2.597 1.870 -0.697 HN1 GLG 26 GLG HN2 HN2 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 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" GLG InChI InChI 1.03 "InChI=1S/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" GLG InChIKey InChI 1.03 UKWLGCFJAVEFPE-DVKNGEFBSA-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 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" # # 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 GLG "CARBOHYDRATE ISOMER" D PDB ? GLG "CARBOHYDRATE RING" pyranose 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 GLG "Create component" 2000-08-08 EBI GLG "Modify descriptor" 2011-06-04 RCSB GLG "Other modification" 2020-07-03 RCSB GLG "Modify linking type" 2020-07-17 RCSB ##