data_G4D # _chem_comp.id G4D _chem_comp.name 4-deoxy-alpha-D-glucopyranose _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-DEOXY-ALPHA-D-GLUCOSE; 4-deoxy-D-glucose; 4-deoxy-glucose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 164.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G4D _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 1CXL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 G4D 4-DEOXY-ALPHA-D-GLUCOSE PDB ? 2 G4D 4-deoxy-D-glucose PDB ? 3 G4D 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 G4D C1 C1 C 0 1 N N S 66.138 93.835 8.936 1.313 -0.351 -0.351 C1 G4D 1 G4D C2 C2 C 0 1 N N R 67.442 93.845 9.692 0.312 -0.530 -1.495 C2 G4D 2 G4D C3 C3 C 0 1 N N S 68.385 94.841 9.063 -0.905 0.363 -1.238 C3 G4D 3 G4D C4 C4 C 0 1 N N N 68.554 94.611 7.571 -1.451 0.057 0.160 C4 G4D 4 G4D C5 C5 C 0 1 N N S 67.216 94.432 6.876 -0.317 0.192 1.179 C5 G4D 5 G4D C6 C6 C 0 1 N N N 67.392 93.899 5.484 -0.860 -0.078 2.584 C6 G4D 6 G4D O1 O1 O 0 1 N Y N 65.607 95.134 9.030 1.701 1.021 -0.270 O1 G4D 7 G4D O2 O2 O 0 1 N N N 67.185 94.216 11.038 0.926 -0.159 -2.731 O2 G4D 8 G4D O3 O3 O 0 1 N N N 69.676 94.757 9.669 -1.913 0.098 -2.215 O3 G4D 9 G4D O5 O5 O 0 1 N N N 66.373 93.510 7.575 0.713 -0.747 0.880 O5 G4D 10 G4D O6 O6 O 0 1 N N N 66.838 92.584 5.355 0.196 0.049 3.536 O6 G4D 11 G4D H1 H1 H 0 1 N N N 65.434 93.079 9.357 2.193 -0.966 -0.540 H1 G4D 12 G4D H2 H2 H 0 1 N N N 67.908 92.832 9.659 -0.003 -1.572 -1.543 H2 G4D 13 G4D H3 H3 H 0 1 N N N 67.934 95.847 9.226 -0.608 1.411 -1.293 H3 G4D 14 G4D H4 H41 H 0 1 N N N 69.151 95.425 7.099 -1.844 -0.959 0.184 H4 G4D 15 G4D H42 H42 H 0 1 N N N 69.236 93.753 7.366 -2.246 0.762 0.404 H42 G4D 16 G4D H5 H5 H 0 1 N N N 66.746 95.442 6.854 0.089 1.202 1.137 H5 G4D 17 G4D H61 H61 H 0 1 N N N 66.971 94.596 4.722 -1.268 -1.088 2.627 H61 G4D 18 G4D H62 H62 H 0 1 N N N 68.461 93.925 5.168 -1.646 0.640 2.814 H62 G4D 19 G4D HO1 HO1 H 0 1 N Y N 64.785 95.127 8.553 2.331 1.091 0.460 HO1 G4D 20 G4D HO2 HO2 H 0 1 N Y N 68.006 94.222 11.514 1.685 -0.744 -2.854 HO2 G4D 21 G4D HO3 HO3 H 0 1 N Y N 70.269 95.384 9.273 -1.527 0.304 -3.078 HO3 G4D 22 G4D HO6 HO6 H 0 1 N N N 66.949 92.246 4.473 -0.187 -0.128 4.406 HO6 G4D 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 G4D C1 C2 SING N N 1 G4D C1 O1 SING N N 2 G4D C1 O5 SING N N 3 G4D C1 H1 SING N N 4 G4D C2 C3 SING N N 5 G4D C2 O2 SING N N 6 G4D C2 H2 SING N N 7 G4D C3 C4 SING N N 8 G4D C3 O3 SING N N 9 G4D C3 H3 SING N N 10 G4D C4 C5 SING N N 11 G4D C4 H4 SING N N 12 G4D C4 H42 SING N N 13 G4D C5 C6 SING N N 14 G4D C5 O5 SING N N 15 G4D C5 H5 SING N N 16 G4D C6 O6 SING N N 17 G4D C6 H61 SING N N 18 G4D C6 H62 SING N N 19 G4D O1 HO1 SING N N 20 G4D O2 HO2 SING N N 21 G4D O3 HO3 SING N N 22 G4D O6 HO6 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 G4D SMILES ACDLabs 10.04 "OC1CC(OC(O)C1O)CO" G4D SMILES_CANONICAL CACTVS 3.341 "OC[C@@H]1C[C@H](O)[C@@H](O)[C@@H](O)O1" G4D SMILES CACTVS 3.341 "OC[CH]1C[CH](O)[CH](O)[CH](O)O1" G4D SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O)CO" G4D SMILES "OpenEye OEToolkits" 1.5.0 "C1C(OC(C(C1O)O)O)CO" G4D InChI InChI 1.03 "InChI=1S/C6H12O5/c7-2-3-1-4(8)5(9)6(10)11-3/h3-10H,1-2H2/t3-,4-,5+,6-/m0/s1" G4D InChIKey InChI 1.03 HDEMQQHXNOJATE-AZGQCCRYSA-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 G4D "SYSTEMATIC NAME" ACDLabs 10.04 4-deoxy-alpha-D-xylo-hexopyranose G4D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,4S,6S)-6-(hydroxymethyl)oxane-2,3,4-triol" G4D "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-4-deoxy-Glcp # # 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 G4D "CARBOHYDRATE ISOMER" D PDB ? G4D "CARBOHYDRATE RING" pyranose PDB ? G4D "CARBOHYDRATE ANOMER" alpha PDB ? G4D "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 G4D "Create component" 1999-07-08 RCSB G4D "Modify descriptor" 2011-06-04 RCSB G4D "Other modification" 2020-07-03 RCSB G4D "Modify name" 2020-07-17 RCSB G4D "Modify synonyms" 2020-07-17 RCSB G4D "Modify linking type" 2020-07-17 RCSB G4D "Modify atom id" 2020-07-17 RCSB G4D "Modify component atom id" 2020-07-17 RCSB G4D "Modify leaving atom flag" 2020-07-17 RCSB ##