data_GKR # _chem_comp.id GKR _chem_comp.name D-GLUCARATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H8 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2001-06-26 _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 ? _chem_comp.formula_weight 208.123 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GKR _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 1JCT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 GKR O1B O1B O 0 1 N N N 24.248 14.487 20.122 3.443 -1.484 -0.474 O1B GKR 1 GKR O1A O1A O -1 1 N N N 25.533 16.267 20.432 3.906 0.470 0.446 O1A GKR 2 GKR C1 C1 C 0 1 N N N 24.417 15.681 20.513 3.115 -0.279 -0.218 C1 GKR 3 GKR C2 C2 C 0 1 N N R 23.266 16.427 21.105 1.793 0.261 -0.700 C2 GKR 4 GKR O2 O2 O 0 1 N N N 23.601 17.874 21.426 1.707 1.655 -0.393 O2 GKR 5 GKR C3 C3 C 0 1 N N S 22.740 15.683 22.331 0.653 -0.485 -0.004 C3 GKR 6 GKR O3 O3 O 0 1 N N N 23.754 15.500 23.308 0.822 -0.399 1.413 O3 GKR 7 GKR C4 C4 C 0 1 N N S 21.517 16.359 22.954 -0.684 0.145 -0.397 C4 GKR 8 GKR O4 O4 O 0 1 N N N 21.295 15.896 24.280 -0.657 1.544 -0.105 O4 GKR 9 GKR O5 O5 O 0 1 N N N 20.390 15.652 20.832 -1.841 -1.917 0.100 O5 GKR 10 GKR C5 C5 C 0 1 N N S 20.222 16.178 22.149 -1.813 -0.519 0.393 C5 GKR 11 GKR C6 C6 C 0 1 N N N 19.425 17.446 22.106 -3.131 0.102 0.005 C6 GKR 12 GKR O6A O6A O 0 1 N N N 19.999 18.569 22.214 -3.978 -0.569 -0.560 O6A GKR 13 GKR O6B O6B O -1 1 N N N 18.182 17.359 21.952 -3.350 1.275 0.257 O6B GKR 14 GKR H21 1H2 H 0 1 N N N 22.460 16.469 20.335 1.714 0.121 -1.778 H21 GKR 15 GKR HO21 1HO2 H 0 0 N N N 22.869 18.348 21.802 1.781 1.734 0.568 HO21 GKR 16 GKR H31 1H3 H 0 1 N N N 22.415 14.681 21.964 0.665 -1.532 -0.308 H31 GKR 17 GKR HO31 1HO3 H 0 0 N N N 23.426 15.037 24.070 0.805 0.541 1.639 HO31 GKR 18 GKR H42 2H4 H 0 1 N N N 21.762 17.446 22.952 -0.854 0.001 -1.464 H42 GKR 19 GKR H41 1H4 H 0 1 N N N 20.535 16.315 24.666 -0.505 1.627 0.847 H41 GKR 20 GKR HO51 1HO5 H 0 0 N N N 19.588 15.540 20.334 -1.993 -2.001 -0.851 HO51 GKR 21 GKR H51 1H5 H 0 1 N N N 19.658 15.395 22.709 -1.644 -0.375 1.460 H51 GKR 22 # 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 GKR O1B C1 DOUB N N 1 GKR O1A C1 SING N N 2 GKR C1 C2 SING N N 3 GKR C2 O2 SING N N 4 GKR C2 C3 SING N N 5 GKR C2 H21 SING N N 6 GKR O2 HO21 SING N N 7 GKR C3 O3 SING N N 8 GKR C3 C4 SING N N 9 GKR C3 H31 SING N N 10 GKR O3 HO31 SING N N 11 GKR C4 O4 SING N N 12 GKR C4 C5 SING N N 13 GKR C4 H42 SING N N 14 GKR O4 H41 SING N N 15 GKR O5 C5 SING N N 16 GKR O5 HO51 SING N N 17 GKR C5 C6 SING N N 18 GKR C5 H51 SING N N 19 GKR C6 O6A DOUB N N 20 GKR C6 O6B SING N N 21 # 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 GKR SMILES ACDLabs 10.04 "[O-]C(=O)C(O)C(O)C(O)C(O)C([O-])=O" GKR SMILES_CANONICAL CACTVS 3.341 "O[C@@H]([C@H](O)[C@H](O)C([O-])=O)[C@@H](O)C([O-])=O" GKR SMILES CACTVS 3.341 "O[CH]([CH](O)[CH](O)C([O-])=O)[CH](O)C([O-])=O" GKR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[C@H]([C@@H]([C@@H](C(=O)[O-])O)O)([C@H](C(=O)[O-])O)O" GKR SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(C(=O)[O-])O)O)(C(C(=O)[O-])O)O" GKR InChI InChI 1.03 "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4+/m0/s1" GKR InChIKey InChI 1.03 DSLZVSRJTYRBFB-LLEIAEIESA-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 GKR "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate (non-preferred name)" GKR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GKR "Create component" 2001-06-26 RCSB GKR "Modify descriptor" 2011-06-04 RCSB #