data_GLR # _chem_comp.id GLR _chem_comp.name 2,3-DIHYDROXY-5-OXO-HEXANEDIOATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H6 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2000-01-31 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces KGR _chem_comp.formula_weight 190.108 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GLR _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 1EC8 _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 GLR O1B O1B O 0 1 N N N 21.710 -7.219 23.912 3.303 -1.117 -0.991 O1B GLR 1 GLR O1A O1A O -1 1 N N N 20.340 -6.380 25.404 3.835 0.191 0.581 O1A GLR 2 GLR C1 C1 C 0 1 N N N 20.589 -6.744 24.227 3.052 -0.151 -0.289 C1 GLR 3 GLR C2 C2 C 0 1 N N R 19.535 -6.552 23.118 1.774 0.620 -0.497 C2 GLR 4 GLR O2 O2 O 0 1 N N N 19.961 -7.232 21.911 1.763 1.764 0.359 O2 GLR 5 GLR C3 C3 C 0 1 N N S 19.345 -5.066 22.863 0.578 -0.276 -0.167 C3 GLR 6 GLR O3 O3 O 0 1 N N N 20.582 -4.417 22.508 0.723 -0.793 1.157 O3 GLR 7 GLR C4 C4 C 0 1 N N N 18.201 -4.749 21.924 -0.712 0.541 -0.257 C4 GLR 8 GLR O5 O5 O 0 1 N N N 16.462 -5.616 23.423 -1.727 -1.546 0.145 O5 GLR 9 GLR C5 C5 C 0 1 N N N 16.885 -5.459 22.269 -1.897 -0.367 -0.053 C5 GLR 10 GLR C6 C6 C 0 1 N N N 16.085 -5.907 21.115 -3.279 0.190 -0.094 C6 GLR 11 GLR O6A O6A O 0 1 N N N 16.546 -5.797 19.941 -4.285 -0.580 0.079 O6A GLR 12 GLR O6B O6B O -1 1 N N N 14.953 -6.350 21.341 -3.459 1.440 -0.304 O6B GLR 13 GLR H21 1H2 H 0 1 N N N 18.561 -6.990 23.439 1.709 0.943 -1.536 H21 GLR 14 GLR HO21 1HO2 H 0 0 N N N 19.311 -7.113 21.227 1.821 1.435 1.266 HO21 GLR 15 GLR H31 1H3 H 0 1 N N N 19.028 -4.623 23.836 0.536 -1.102 -0.877 H31 GLR 16 GLR HO31 1HO3 H 0 0 N N N 20.463 -3.488 22.348 0.756 -0.032 1.753 HO31 GLR 17 GLR H41 1H4 H 0 1 N N N 18.043 -3.647 21.860 -0.708 1.313 0.513 H41 GLR 18 GLR H42 2H4 H 0 1 N N N 18.493 -4.961 20.869 -0.778 1.009 -1.240 H42 GLR 19 # 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 GLR O1B C1 DOUB N N 1 GLR O1A C1 SING N N 2 GLR C1 C2 SING N N 3 GLR C2 O2 SING N N 4 GLR C2 C3 SING N N 5 GLR C2 H21 SING N N 6 GLR O2 HO21 SING N N 7 GLR C3 O3 SING N N 8 GLR C3 C4 SING N N 9 GLR C3 H31 SING N N 10 GLR O3 HO31 SING N N 11 GLR C4 C5 SING N N 12 GLR C4 H41 SING N N 13 GLR C4 H42 SING N N 14 GLR O5 C5 DOUB N N 15 GLR C5 C6 SING N N 16 GLR C6 O6A DOUB N N 17 GLR C6 O6B SING N N 18 # 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 GLR SMILES ACDLabs 10.04 "O=C([O-])C(O)C(O)CC(=O)C([O-])=O" GLR SMILES_CANONICAL CACTVS 3.341 "O[C@@H](CC(=O)C([O-])=O)[C@@H](O)C([O-])=O" GLR SMILES CACTVS 3.341 "O[CH](CC(=O)C([O-])=O)[CH](O)C([O-])=O" GLR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]([C@H](C(=O)[O-])O)O)C(=O)C(=O)[O-]" GLR SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(C(=O)[O-])O)O)C(=O)C(=O)[O-]" GLR InChI InChI 1.03 "InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4+/m0/s1" GLR InChIKey InChI 1.03 QUURPCHWPQNNGL-ZAFYKAAXSA-L # 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 GLR "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,3S)-2,3-dihydroxy-5-oxohexanedioate (non-preferred name)" GLR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S)-2,3-dihydroxy-5-oxo-hexanedioate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GLR "Create component" 2000-01-31 EBI GLR "Modify descriptor" 2011-06-04 RCSB #