data_GDA # _chem_comp.id GDA _chem_comp.name 4-amino-4-deoxy-beta-D-glucopyranose _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H13 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-amino-4-deoxy-beta-D-glucose; 4-amino-4-deoxy-D-glucose; 4-amino-4-deoxy-glucose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-02-07 _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 179.171 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GDA _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 1OCB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 GDA 4-amino-4-deoxy-beta-D-glucose PDB ? 2 GDA 4-amino-4-deoxy-D-glucose PDB ? 3 GDA 4-amino-4-deoxy-glucose 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 GDA C1 C1 C 0 1 N N R -3.390 -10.392 6.105 -0.702 1.391 0.268 C1 GDA 1 GDA C2 C2 C 0 1 N N R -4.738 -9.856 6.542 -1.602 0.255 -0.227 C2 GDA 2 GDA C3 C3 C 0 1 N N S -4.846 -8.356 6.232 -1.027 -1.084 0.247 C3 GDA 3 GDA C4 C4 C 0 1 N N S -3.621 -7.597 6.781 0.412 -1.218 -0.261 C4 GDA 4 GDA C5 C5 C 0 1 N N S -2.314 -8.246 6.334 1.233 -0.025 0.235 C5 GDA 5 GDA C6 C6 C 0 1 N N N -1.063 -7.632 7.024 2.656 -0.121 -0.318 C6 GDA 6 GDA N4 N4 N 0 1 N N N -3.661 -6.170 6.363 0.998 -2.465 0.249 N4 GDA 7 GDA O2 O2 O 0 1 N N N -5.775 -10.614 5.920 -2.919 0.424 0.301 O2 GDA 8 GDA O3 O3 O 0 1 N N N -6.079 -7.856 6.757 -1.819 -2.154 -0.271 O3 GDA 9 GDA O5 O5 O 0 1 N N N -2.365 -9.637 6.690 0.627 1.188 -0.215 O5 GDA 10 GDA O6 O6 O 0 1 N N N 0.109 -8.294 6.535 3.454 0.928 0.236 O6 GDA 11 GDA O1 O1 O 0 1 N Y N -3.230 -11.739 6.506 -1.201 2.639 -0.218 O1 GDA 12 GDA H1 H1 H 0 1 N N N -3.328 -10.322 5.009 -0.696 1.401 1.358 H1 GDA 13 GDA H2 H2 H 0 1 N N N -4.811 -9.977 7.633 -1.641 0.269 -1.316 H2 GDA 14 GDA H3 H3 H 0 1 N N N -4.848 -8.239 5.138 -1.035 -1.119 1.337 H3 GDA 15 GDA H4 H4 H 0 1 N N N -3.663 -7.640 7.879 0.413 -1.234 -1.351 H4 GDA 16 GDA H5 H5 H 0 1 N N N -2.209 -8.133 5.245 1.265 -0.034 1.325 H5 GDA 17 GDA H61 H6 H 0 1 N N N -1.004 -6.558 6.793 3.087 -1.086 -0.049 H61 GDA 18 GDA H62 H7 H 0 1 N N N -1.137 -7.769 8.113 2.632 -0.024 -1.403 H62 GDA 19 GDA H8 H8 H 0 1 N N N -2.861 -5.693 6.727 0.469 -3.267 -0.062 H8 GDA 20 GDA H9 H9 H 0 1 N N N -3.656 -6.115 5.365 1.967 -2.545 -0.020 H9 GDA 21 GDA HO2 H11 H 0 1 N Y N -6.621 -10.279 6.193 -3.342 1.255 0.043 HO2 GDA 22 GDA HO3 H12 H 0 1 N Y N -6.151 -6.928 6.568 -2.746 -2.128 0.005 HO3 GDA 23 GDA HO6 H13 H 0 1 N Y N 0.879 -7.925 6.952 4.371 0.928 -0.071 HO6 GDA 24 GDA HO1 H14 H 0 1 N Y N -2.380 -12.055 6.223 -0.679 3.405 0.058 HO1 GDA 25 # # 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 GDA O2 C2 SING N N 1 GDA C1 C2 SING N N 2 GDA C1 O5 SING N N 3 GDA C3 C2 SING N N 4 GDA C3 O3 SING N N 5 GDA C3 C4 SING N N 6 GDA C5 O5 SING N N 7 GDA C5 C4 SING N N 8 GDA C5 C6 SING N N 9 GDA N4 C4 SING N N 10 GDA O6 C6 SING N N 11 GDA C1 O1 SING N N 12 GDA C1 H1 SING N N 13 GDA C2 H2 SING N N 14 GDA C3 H3 SING N N 15 GDA C4 H4 SING N N 16 GDA C5 H5 SING N N 17 GDA C6 H61 SING N N 18 GDA C6 H62 SING N N 19 GDA N4 H8 SING N N 20 GDA N4 H9 SING N N 21 GDA O2 HO2 SING N N 22 GDA O3 HO3 SING N N 23 GDA O6 HO6 SING N N 24 GDA O1 HO1 SING N N 25 # # 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 GDA InChI InChI 1.03 "InChI=1S/C6H13NO5/c7-3-2(1-8)12-6(11)5(10)4(3)9/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6-/m1/s1" GDA InChIKey InChI 1.03 BXZVZSSSRTUQJP-VFUOTHLCSA-N GDA SMILES_CANONICAL CACTVS 3.385 "N[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO" GDA SMILES CACTVS 3.385 "N[CH]1[CH](O)[CH](O)[CH](O)O[CH]1CO" GDA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)N)O" GDA SMILES "OpenEye OEToolkits" 2.0.7 "C(C1C(C(C(C(O1)O)O)O)N)O" # _pdbx_chem_comp_identifier.comp_id GDA _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{R},3~{R},4~{S},5~{S},6~{S})-5-azanyl-6-(hydroxymethyl)oxane-2,3,4-triol" # # 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 GDA "CARBOHYDRATE ISOMER" D PDB ? GDA "CARBOHYDRATE RING" pyranose PDB ? GDA "CARBOHYDRATE ANOMER" alpha PDB ? GDA "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 GDA "Create component" 2003-02-07 EBI GDA "Modify descriptor" 2011-06-04 RCSB GDA "Other modification" 2020-07-03 RCSB GDA "Modify name" 2020-07-17 RCSB GDA "Modify synonyms" 2020-07-17 RCSB GDA "Modify internal type" 2020-07-17 RCSB GDA "Modify linking type" 2020-07-17 RCSB GDA "Modify atom id" 2020-07-17 RCSB GDA "Modify component atom id" 2020-07-17 RCSB GDA "Modify leaving atom flag" 2020-07-17 RCSB ##