data_GTK # _chem_comp.id GTK _chem_comp.name "beta-D-galactofuranuronic acid" _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H10 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "beta-D-galacturonic acid; D-galacturonic acid; galacturonic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-15 _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 194.139 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GTK _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 1KCD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 GTK "beta-D-galacturonic acid" PDB ? 2 GTK "D-galacturonic acid" PDB ? 3 GTK "galacturonic acid" PDB ? # # 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 GTK C1 C1 C 0 1 N N R 25.584 44.793 -7.341 1.557 -1.150 0.654 C1 GTK 1 GTK O1 O1 O 0 1 N Y N 26.380 44.545 -8.493 1.765 -2.233 -0.255 O1 GTK 2 GTK C2 C2 C 0 1 N N R 24.465 45.769 -7.576 2.253 0.128 0.136 C2 GTK 3 GTK O2 O2 O 0 1 N N N 24.018 46.262 -6.291 2.734 0.914 1.229 O2 GTK 4 GTK C3 C3 C 0 1 N N R 23.336 44.843 -8.082 1.137 0.881 -0.623 C3 GTK 5 GTK O3 O3 O 0 1 N N N 23.321 44.929 -9.500 1.484 1.033 -2.001 O3 GTK 6 GTK C4 C4 C 0 1 N N R 23.791 43.429 -7.700 -0.100 -0.031 -0.474 C4 GTK 7 GTK O4 O4 O 0 1 N N N 25.024 43.538 -7.003 0.155 -0.808 0.717 O4 GTK 8 GTK C5 C5 C 0 1 N N S 22.755 42.573 -6.977 -1.365 0.811 -0.299 C5 GTK 9 GTK O5 O5 O 0 1 N N N 22.748 43.026 -5.632 -1.194 1.705 0.804 O5 GTK 10 GTK C6 C6 C 0 1 N N N 22.926 41.084 -6.955 -2.539 -0.095 -0.033 C6 GTK 11 GTK O6B O61 O 0 1 N N N 22.858 40.499 -8.151 -2.953 -0.953 -0.978 O6B GTK 12 GTK O6A O62 O 0 1 N N N 23.143 40.430 -5.951 -3.109 -0.049 1.032 O6A GTK 13 GTK H1 H1 H 0 1 N N N 26.211 45.238 -6.555 1.931 -1.411 1.644 H1 GTK 14 GTK HO1 HO1 H 0 1 N Y N 27.065 43.923 -8.277 1.350 -3.062 0.019 HO1 GTK 15 GTK H2 H2 H 0 1 N N N 24.737 46.605 -8.237 3.070 -0.128 -0.538 H2 GTK 16 GTK HO2 HO2 H 0 1 N Y N 23.309 46.882 -6.418 3.393 0.465 1.775 HO2 GTK 17 GTK H3 H3 H 0 1 N N N 22.348 45.098 -7.672 0.955 1.854 -0.166 H3 GTK 18 GTK HO3 HO3 H 0 1 N Y N 22.635 44.369 -9.844 2.289 1.548 -2.149 HO3 GTK 19 GTK H4 H4 H 0 1 N N N 23.931 42.860 -8.631 -0.196 -0.685 -1.340 H4 GTK 20 GTK H5 H5 H 0 1 N N N 21.827 42.706 -7.552 -1.548 1.386 -1.207 H5 GTK 21 GTK HO5 HO5 H 0 1 N Y N 22.892 42.290 -5.049 -1.027 1.261 1.647 HO5 GTK 22 GTK HO6B HO61 H 0 0 N N N 23.000 39.565 -8.056 -3.710 -1.514 -0.762 HO6B GTK 23 # # 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 GTK C1 O1 SING N N 1 GTK C1 C2 SING N N 2 GTK C1 O4 SING N N 3 GTK C2 O2 SING N N 4 GTK C2 C3 SING N N 5 GTK C3 O3 SING N N 6 GTK C3 C4 SING N N 7 GTK C4 O4 SING N N 8 GTK C4 C5 SING N N 9 GTK C5 O5 SING N N 10 GTK C5 C6 SING N N 11 GTK C6 O6B SING N N 12 GTK C6 O6A DOUB N N 13 GTK C1 H1 SING N N 14 GTK O1 HO1 SING N N 15 GTK C2 H2 SING N N 16 GTK O2 HO2 SING N N 17 GTK C3 H3 SING N N 18 GTK O3 HO3 SING N N 19 GTK C4 H4 SING N N 20 GTK C5 H5 SING N N 21 GTK O5 HO5 SING N N 22 GTK O6B HO6B 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 GTK SMILES ACDLabs 12.01 "O=C(O)C(O)C1OC(O)C(O)C1O" GTK InChI InChI 1.03 "InChI=1S/C6H10O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6-/m1/s1" GTK InChIKey InChI 1.03 OEVWLAOZEALENB-ORELYVPDSA-N GTK SMILES_CANONICAL CACTVS 3.370 "O[C@@H]1O[C@H]([C@H](O)[C@H]1O)[C@H](O)C(O)=O" GTK SMILES CACTVS 3.370 "O[CH]1O[CH]([CH](O)[CH]1O)[CH](O)C(O)=O" GTK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "[C@H]1([C@H]([C@@H](O[C@H]1[C@@H](C(=O)O)O)O)O)O" GTK SMILES "OpenEye OEToolkits" 1.7.2 "C1(C(C(OC1C(C(=O)O)O)O)O)O" # # 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 GTK "SYSTEMATIC NAME" ACDLabs 12.01 "beta-D-galactofuranuronic acid" GTK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S)-2-oxidanyl-2-[(2R,3R,4R,5R)-3,4,5-tris(oxidanyl)oxolan-2-yl]ethanoic acid" GTK "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGalfAb GTK "COMMON NAME" GMML 1.0 "b-D-galactofuranuronic acid" GTK "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-GalfA GTK "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 GalA # # 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 GTK "CARBOHYDRATE ISOMER" D PDB ? GTK "CARBOHYDRATE RING" furanose PDB ? GTK "CARBOHYDRATE ANOMER" beta PDB ? GTK "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 GTK "Create component" 2011-08-15 PDBJ GTK "Other modification" 2019-08-12 RCSB GTK "Other modification" 2019-12-19 RCSB GTK "Other modification" 2020-07-03 RCSB GTK "Modify synonyms" 2020-07-17 RCSB GTK "Modify atom id" 2020-07-17 RCSB GTK "Modify component atom id" 2020-07-17 RCSB ##