data_4GL # _chem_comp.id 4GL _chem_comp.name alpha-D-gulopyranose _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "alpha-D-gulose; D-gulose; gulose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-18 _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 180.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4GL _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 3D12 _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 4GL alpha-D-gulose PDB ? 2 4GL D-gulose PDB ? 3 4GL gulose 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 4GL C1 C1 C 0 1 N N S 23.247 -91.192 -81.530 -0.732 1.112 -0.738 C1 4GL 1 4GL O1 O1 O 0 1 N Y N 24.118 -92.292 -82.012 -0.966 1.872 0.449 O1 4GL 2 4GL C2 C2 C 0 1 N N R 21.697 -91.558 -81.705 -1.566 -0.171 -0.697 C2 4GL 3 4GL O2 O2 O 0 1 N N N 21.512 -92.257 -82.911 -2.949 0.164 -0.555 O2 4GL 4 4GL C3 C3 C 0 1 N N R 20.694 -90.354 -81.581 -1.121 -1.022 0.496 C3 4GL 5 4GL O3 O3 O 0 1 N N N 19.466 -90.632 -82.311 -1.376 -0.314 1.711 O3 4GL 6 4GL C4 C4 C 0 1 N N R 21.251 -88.976 -81.940 0.379 -1.309 0.373 C4 4GL 7 4GL O4 O4 O 0 1 N N N 20.493 -87.975 -81.305 0.623 -2.074 -0.808 O4 4GL 8 4GL C5 C5 C 0 1 N N R 22.748 -88.735 -81.641 1.138 0.018 0.290 C5 4GL 9 4GL O5 O5 O 0 1 N N N 23.665 -89.842 -82.049 0.655 0.774 -0.821 O5 4GL 10 4GL C6 C6 C 0 1 N N N 22.990 -88.218 -80.172 2.632 -0.260 0.107 C6 4GL 11 4GL O6 O6 O 0 1 N N N 23.362 -89.249 -79.228 3.354 0.972 0.147 O6 4GL 12 4GL H1 H1 H 0 1 N N N 23.390 -91.090 -80.444 -1.015 1.702 -1.610 H1 4GL 13 4GL HO1 HO1 H 0 1 N Y N 23.812 -93.118 -81.657 -0.468 2.700 0.491 HO1 4GL 14 4GL H2 H2 H 0 1 N N N 21.443 -92.196 -80.846 -1.419 -0.731 -1.620 H2 4GL 15 4GL HO2 HO2 H 0 1 N Y N 20.593 -92.474 -83.014 -3.297 0.707 -1.275 HO2 4GL 16 4GL H3 H3 H 0 1 N N N 20.484 -90.280 -80.504 -1.673 -1.962 0.500 H3 4GL 17 4GL HO3 HO3 H 0 1 N Y N 18.872 -89.895 -82.225 -2.308 -0.094 1.850 HO3 4GL 18 4GL H4 H4 H 0 1 N N N 21.169 -88.934 -83.036 0.715 -1.867 1.247 H4 4GL 19 4GL HO4 HO4 H 0 1 N Y N 20.843 -87.121 -81.531 0.168 -2.927 -0.826 HO4 4GL 20 4GL H5 H5 H 0 1 N N N 23.039 -87.914 -82.313 0.984 0.583 1.210 H5 4GL 21 4GL H61 H6 H 0 1 N N N 23.805 -87.480 -80.204 2.981 -0.912 0.908 H61 4GL 22 4GL H62 H6A H 0 1 N N N 22.055 -87.758 -79.818 2.795 -0.747 -0.854 H62 4GL 23 4GL HO6 HO6 H 0 1 N Y N 23.490 -88.862 -78.370 4.310 0.872 0.036 HO6 4GL 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 4GL O5 C1 SING N N 1 4GL O1 C1 SING N N 2 4GL C2 C1 SING N N 3 4GL C1 H1 SING N N 4 4GL O1 HO1 SING N N 5 4GL O2 C2 SING N N 6 4GL C2 C3 SING N N 7 4GL C2 H2 SING N N 8 4GL O2 HO2 SING N N 9 4GL O3 C3 SING N N 10 4GL C4 C3 SING N N 11 4GL C3 H3 SING N N 12 4GL O3 HO3 SING N N 13 4GL C4 C5 SING N N 14 4GL C4 O4 SING N N 15 4GL C4 H4 SING N N 16 4GL O4 HO4 SING N N 17 4GL O5 C5 SING N N 18 4GL C5 C6 SING N N 19 4GL C5 H5 SING N N 20 4GL C6 O6 SING N N 21 4GL C6 H61 SING N N 22 4GL C6 H62 SING N N 23 4GL O6 HO6 SING N N 24 # # 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 4GL SMILES ACDLabs 12.01 "OC1C(O)C(OC(O)C1O)CO" 4GL InChI InChI 1.03 "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6+/m1/s1" 4GL InChIKey InChI 1.03 WQZGKKKJIJFFOK-RXRWUWDJSA-N 4GL SMILES_CANONICAL CACTVS 3.370 "OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O" 4GL SMILES CACTVS 3.370 "OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O" 4GL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)O)O)O)O)O" 4GL SMILES "OpenEye OEToolkits" 1.7.2 "C(C1C(C(C(C(O1)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 4GL "SYSTEMATIC NAME" ACDLabs 12.01 alpha-D-gulopyranose 4GL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S,3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol" 4GL "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGulpa 4GL "COMMON NAME" GMML 1.0 a-D-gulopyranose 4GL "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Gulp 4GL "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Gul # # 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 4GL "CARBOHYDRATE ISOMER" D PDB ? 4GL "CARBOHYDRATE RING" pyranose PDB ? 4GL "CARBOHYDRATE ANOMER" alpha PDB ? 4GL "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 4GL "Create component" 2011-08-18 RCSB 4GL "Other modification" 2019-08-12 RCSB 4GL "Other modification" 2019-12-19 RCSB 4GL "Other modification" 2020-06-03 RCSB 4GL "Other modification" 2020-06-10 RCSB 4GL "Other modification" 2020-07-03 RCSB 4GL "Modify atom id" 2020-07-17 RCSB 4GL "Modify component atom id" 2020-07-17 RCSB 4GL "Initial release" 2020-07-29 RCSB ##