data_GAE # _chem_comp.id GAE _chem_comp.name "D-galactaric acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H10 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-09 _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 210.139 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GAE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3HPF _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 GAE O6A O6A O 0 1 N N N -56.354 31.238 -3.903 -3.441 -1.415 0.463 O6A GAE 1 GAE C6 C6 C 0 1 N N N -57.429 30.635 -4.123 -3.125 -0.145 0.163 C6 GAE 2 GAE O6B O6B O 0 1 N N N -58.454 31.152 -4.648 -3.911 0.548 -0.438 O6B GAE 3 GAE C5 C5 C 0 1 N N R -57.488 29.141 -3.696 -1.789 0.416 0.577 C5 GAE 4 GAE O5 O5 O 0 1 N N N -56.177 28.538 -3.821 -1.735 1.806 0.251 O5 GAE 5 GAE C4 C4 C 0 1 N N S -58.532 28.354 -4.532 -0.673 -0.325 -0.162 C4 GAE 6 GAE O4 O4 O 0 1 N N N -58.052 28.114 -5.858 -0.908 -0.258 -1.570 O4 GAE 7 GAE C3 C3 C 0 1 N N R -58.954 26.990 -3.939 0.673 0.325 0.162 C3 GAE 8 GAE O3 O3 O 0 1 N N N -60.276 26.693 -4.409 0.908 0.258 1.570 O3 GAE 9 GAE C2 C2 C 0 1 N N S -58.054 25.765 -4.244 1.789 -0.416 -0.577 C2 GAE 10 GAE C1 C1 C 0 1 N N N -58.465 24.495 -3.475 3.125 0.145 -0.163 C1 GAE 11 GAE O1A O1A O 0 1 N N N -58.877 23.518 -4.159 3.911 -0.548 0.438 O1A GAE 12 GAE O1B O1B O 0 1 N N N -58.370 24.528 -2.233 3.441 1.415 -0.463 O1B GAE 13 GAE O2 O2 O 0 1 N N N -58.067 25.489 -5.661 1.735 -1.806 -0.251 O2 GAE 14 GAE HO6A HO6A H 0 0 N Y N -56.431 32.140 -4.192 -4.310 -1.730 0.177 HO6A GAE 15 GAE H5 H5 H 0 1 N N N -57.804 29.097 -2.643 -1.659 0.290 1.652 H5 GAE 16 GAE HO5 HO5 H 0 1 N N N -55.975 28.406 -4.740 -1.843 1.994 -0.692 HO5 GAE 17 GAE H4 H4 H 0 1 N N N -59.417 29.007 -4.526 -0.658 -1.368 0.154 H4 GAE 18 GAE HO4 HO4 H 0 1 N N N -58.788 28.061 -6.457 -0.934 0.642 -1.922 HO4 GAE 19 GAE H3 H3 H 0 1 N N N -58.872 27.128 -2.851 0.658 1.368 -0.154 H3 GAE 20 GAE HO3 HO3 H 0 1 N N N -60.868 26.627 -3.669 0.934 -0.642 1.922 HO3 GAE 21 GAE H2 H2 H 0 1 N N N -57.042 26.032 -3.906 1.659 -0.290 -1.652 H2 GAE 22 GAE HO1B HO1B H 0 0 N Y N -58.657 23.698 -1.871 4.310 1.730 -0.177 HO1B GAE 23 GAE HO2 HO2 H 0 1 N N N -58.070 26.307 -6.143 1.843 -1.994 0.692 HO2 GAE 24 # 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 GAE C6 O6A SING N N 1 GAE O6A HO6A SING N N 2 GAE O6B C6 DOUB N N 3 GAE C6 C5 SING N N 4 GAE C4 C5 SING N N 5 GAE O5 C5 SING N N 6 GAE C5 H5 SING N N 7 GAE O5 HO5 SING N N 8 GAE O4 C4 SING N N 9 GAE C4 C3 SING N N 10 GAE C4 H4 SING N N 11 GAE O4 HO4 SING N N 12 GAE O3 C3 SING N N 13 GAE C2 C3 SING N N 14 GAE C3 H3 SING N N 15 GAE O3 HO3 SING N N 16 GAE O2 C2 SING N N 17 GAE C2 C1 SING N N 18 GAE C2 H2 SING N N 19 GAE O1A C1 DOUB N N 20 GAE C1 O1B SING N N 21 GAE O1B HO1B SING N N 22 GAE O2 HO2 SING N N 23 # 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 GAE SMILES ACDLabs 10.04 "O=C(O)C(O)C(O)C(O)C(O)C(=O)O" GAE SMILES_CANONICAL CACTVS 3.341 "O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O" GAE SMILES CACTVS 3.341 "O[CH]([CH](O)[CH](O)C(O)=O)[CH](O)C(O)=O" GAE 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" GAE SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O" GAE 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)/t1-,2+,3+,4-" GAE InChIKey InChI 1.03 DSLZVSRJTYRBFB-DUHBMQHGSA-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 GAE "SYSTEMATIC NAME" ACDLabs 10.04 "D-galactaric acid" GAE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanedioic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GAE "Create component" 2009-06-09 RCSB GAE "Modify descriptor" 2011-06-04 RCSB #