data_GCT # _chem_comp.id GCT _chem_comp.name "2,6-anhydro-3-deoxy-L-xylo-hexonic acid" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H10 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4,5-DIHYDROXY-TETRAHYDRO-PYRAN-2-CARBOXYLIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-01-06 _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 162.141 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GCT _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 1RWF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id GCT _pdbx_chem_comp_synonyms.name "4,5-DIHYDROXY-TETRAHYDRO-PYRAN-2-CARBOXYLIC ACID" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? # # 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 GCT C1 C1 C 0 1 N N N 2.957 44.864 77.843 1.559 -0.304 0.921 C1 GCT 1 GCT C2 C2 C 0 1 N N S 2.628 44.120 79.132 0.482 0.248 1.856 C2 GCT 2 GCT O2 O2 O 0 1 N N N 3.879 43.903 79.713 0.709 -0.231 3.183 O2 GCT 3 GCT C3 C3 C 0 1 N N S 2.041 42.781 78.756 -0.893 -0.222 1.370 C3 GCT 4 GCT O3 O3 O 0 1 N N N 1.780 41.939 79.868 -1.921 0.405 2.139 O3 GCT 5 GCT C4 C4 C 0 1 N N N 0.727 43.108 78.044 -1.048 0.161 -0.106 C4 GCT 6 GCT C5 C5 C 0 1 N N S 0.768 44.170 76.939 0.144 -0.384 -0.893 C5 GCT 7 GCT C6 C6 C 0 1 N N N -0.344 45.221 77.011 -0.017 -0.038 -2.350 C6 GCT 8 GCT O6A O6A O 0 1 N N N -0.160 46.375 76.521 0.818 0.633 -2.908 O6A GCT 9 GCT O6B O6B O 0 1 N N N -1.415 44.859 77.543 -1.089 -0.475 -3.029 O6B GCT 10 GCT O5 O5 O 0 1 N N N 2.059 44.722 76.755 1.353 0.191 -0.400 O5 GCT 11 GCT H1 HC11 H 0 1 N N N 3.094 45.947 78.068 2.542 0.007 1.275 H1 GCT 12 GCT HC12 HC12 H 0 0 N N N 3.984 44.587 77.510 1.507 -1.393 0.912 HC12 GCT 13 GCT H2 HC2 H 0 1 N N N 1.918 44.664 79.798 0.518 1.337 1.851 H2 GCT 14 GCT HO2 HO2 H 0 1 N Y N 3.673 43.439 80.516 1.584 0.084 3.448 HO2 GCT 15 GCT H3 HC3 H 0 1 N N N 2.767 42.217 78.125 -0.966 -1.304 1.476 H3 GCT 16 GCT HO3 HO3 H 0 1 N Y N 1.410 41.096 79.631 -1.785 0.137 3.058 HO3 GCT 17 GCT H4 HC41 H 0 1 N N N 0.283 42.169 77.637 -1.080 1.247 -0.197 H4 GCT 18 GCT HC42 HC42 H 0 0 N N N -0.042 43.391 78.800 -1.971 -0.266 -0.499 HC42 GCT 19 GCT H5 HC5 H 0 1 N N N 0.535 43.608 76.004 0.187 -1.468 -0.780 H5 GCT 20 GCT HO6B HO6 H 0 0 N N N -2.104 45.510 77.587 -1.193 -0.253 -3.964 HO6B GCT 21 # # 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 GCT C1 C2 SING N N 1 GCT C1 O5 SING N N 2 GCT C1 H1 SING N N 3 GCT C1 HC12 SING N N 4 GCT C2 O2 SING N N 5 GCT C2 C3 SING N N 6 GCT C2 H2 SING N N 7 GCT O2 HO2 SING N N 8 GCT C3 O3 SING N N 9 GCT C3 C4 SING N N 10 GCT C3 H3 SING N N 11 GCT O3 HO3 SING N N 12 GCT C4 C5 SING N N 13 GCT C4 H4 SING N N 14 GCT C4 HC42 SING N N 15 GCT C5 C6 SING N N 16 GCT C5 O5 SING N N 17 GCT C5 H5 SING N N 18 GCT C6 O6A DOUB N N 19 GCT C6 O6B SING N N 20 GCT O6B HO6B 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 GCT SMILES ACDLabs 10.04 "O=C(O)C1OCC(O)C(O)C1" GCT SMILES_CANONICAL CACTVS 3.341 "O[C@H]1CO[C@@H](C[C@@H]1O)C(O)=O" GCT SMILES CACTVS 3.341 "O[CH]1CO[CH](C[CH]1O)C(O)=O" GCT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H]([C@H](CO[C@@H]1C(=O)O)O)O" GCT SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(COC1C(=O)O)O)O" GCT InChI InChI 1.03 "InChI=1S/C6H10O5/c7-3-1-5(6(9)10)11-2-4(3)8/h3-5,7-8H,1-2H2,(H,9,10)/t3-,4-,5-/m0/s1" GCT InChIKey InChI 1.03 YRPRHLNMFWDGSL-YUPRTTJUSA-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 GCT "SYSTEMATIC NAME" ACDLabs 10.04 "2,6-anhydro-3-deoxy-L-xylo-hexonic acid" GCT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,4S,5S)-4,5-dihydroxyoxane-2-carboxylic acid" GCT "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 "D-1,4-deoxy-GlcpA" # # 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 GCT "CARBOHYDRATE ISOMER" D PDB ? GCT "CARBOHYDRATE RING" pyranose PDB ? GCT "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 GCT "Create component" 2004-01-06 RCSB GCT "Modify descriptor" 2011-06-04 RCSB GCT "Other modification" 2020-07-03 RCSB GCT "Modify name" 2020-07-17 RCSB GCT "Modify synonyms" 2020-07-17 RCSB GCT "Modify linking type" 2020-07-17 RCSB GCT "Modify atom id" 2020-07-17 RCSB GCT "Modify component atom id" 2020-07-17 RCSB GCT "Modify leaving atom flag" 2020-07-17 RCSB ##