data_GCS # _chem_comp.id GCS _chem_comp.name 2-amino-2-deoxy-beta-D-glucopyranose _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H13 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "beta-D-glucosamine; 2-amino-2-deoxy-beta-D-glucose; 2-amino-2-deoxy-D-glucose; 2-amino-2-deoxy-glucose; D-GLUCOSAMINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-06-20 _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 GCS _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 1QGI _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 GCS beta-D-glucosamine PDB ? 2 GCS 2-amino-2-deoxy-beta-D-glucose PDB ? 3 GCS 2-amino-2-deoxy-D-glucose PDB ? 4 GCS 2-amino-2-deoxy-glucose PDB ? 5 GCS D-GLUCOSAMINE 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 GCS C1 C1 C 0 1 N N R 20.309 45.844 45.851 1.385 -0.247 0.637 C1 GCS 1 GCS C2 C2 C 0 1 N N R 21.106 44.545 45.841 0.298 0.219 1.607 C2 GCS 2 GCS C3 C3 C 0 1 N N R 21.407 44.209 44.416 -1.069 -0.233 1.085 C3 GCS 3 GCS C4 C4 C 0 1 N N S 20.111 44.050 43.598 -1.228 0.254 -0.359 C4 GCS 4 GCS C5 C5 C 0 1 N N R 19.538 45.466 43.471 -0.026 -0.215 -1.181 C5 GCS 5 GCS C6 C6 C 0 1 N N N 18.173 45.544 42.622 -0.193 0.240 -2.632 C6 GCS 6 GCS N2 N2 N 0 1 N N N 22.354 44.690 46.630 0.537 -0.367 2.933 N2 GCS 7 GCS O1 O1 O 0 1 N Y N 19.650 46.418 47.033 2.666 0.146 1.132 O1 GCS 8 GCS O3 O3 O 0 1 N N N 22.221 42.928 44.354 -2.107 0.321 1.895 O3 GCS 9 GCS O4 O4 O 0 1 N N N 20.904 43.963 42.404 -2.429 -0.283 -0.918 O4 GCS 10 GCS O5 O5 O 0 1 N N N 19.211 45.844 44.868 1.172 0.340 -0.645 O5 GCS 11 GCS O6 O6 O 0 1 N N N 17.624 46.975 42.524 0.924 -0.202 -3.403 O6 GCS 12 GCS H1 H1 H 0 1 N N N 21.215 46.468 45.674 1.349 -1.333 0.548 H1 GCS 13 GCS H2 H2 H 0 1 N N N 20.517 43.723 46.311 0.318 1.306 1.681 H2 GCS 14 GCS H3 H31 H 0 1 N N N 21.994 45.046 43.973 -1.127 -1.321 1.112 H3 GCS 15 GCS H4 H4 H 0 1 N N N 19.330 43.310 43.891 -1.275 1.343 -0.372 H4 GCS 16 GCS H5 H5 H 0 1 N N N 20.271 46.121 42.946 0.032 -1.303 -1.148 H5 GCS 17 GCS H61 H61 H 0 1 N N N 18.303 45.093 41.610 -1.109 -0.183 -3.043 H61 GCS 18 GCS H62 H62 H 0 1 N N N 17.405 44.846 43.031 -0.250 1.328 -2.666 H62 GCS 19 GCS HN21 HN21 H 0 0 N N N 22.887 43.820 46.623 1.445 -0.045 3.233 HN21 GCS 20 GCS HN22 HN22 H 0 0 N Y N 22.165 45.010 47.579 -0.138 0.044 3.558 HN22 GCS 21 GCS HO1 HO1 H 0 1 N Y N 19.153 47.227 47.039 3.321 -0.166 0.493 HO1 GCS 22 GCS HO3 H32 H 0 1 N Y N 22.412 42.714 43.448 -1.969 -0.010 2.793 HO3 GCS 23 GCS HO4 HO4 H 0 1 N Y N 20.104 43.865 41.899 -2.485 0.044 -1.826 HO4 GCS 24 GCS HO6 HO6 H 0 1 N Y N 16.818 47.021 42.022 0.779 0.105 -4.308 HO6 GCS 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 GCS C1 C2 SING N N 1 GCS C1 O1 SING N N 2 GCS C1 O5 SING N N 3 GCS C1 H1 SING N N 4 GCS C2 C3 SING N N 5 GCS C2 N2 SING N N 6 GCS C2 H2 SING N N 7 GCS C3 C4 SING N N 8 GCS C3 O3 SING N N 9 GCS C3 H3 SING N N 10 GCS C4 C5 SING N N 11 GCS C4 O4 SING N N 12 GCS C4 H4 SING N N 13 GCS C5 C6 SING N N 14 GCS C5 O5 SING N N 15 GCS C5 H5 SING N N 16 GCS C6 O6 SING N N 17 GCS C6 H61 SING N N 18 GCS C6 H62 SING N N 19 GCS N2 HN21 SING N N 20 GCS N2 HN22 SING N N 21 GCS O1 HO1 SING N N 22 GCS O3 HO3 SING N N 23 GCS O4 HO4 SING N N 24 GCS O6 HO6 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 GCS SMILES ACDLabs 10.04 "OC1C(O)C(OC(O)C1N)CO" GCS SMILES_CANONICAL CACTVS 3.341 "N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" GCS SMILES CACTVS 3.341 "N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O" GCS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O" GCS SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)O)N)O)O)O" GCS InChI InChI 1.03 "InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1" GCS InChIKey InChI 1.03 MSWZFWKMSRAUBD-QZABAPFNSA-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 GCS "SYSTEMATIC NAME" ACDLabs 10.04 2-amino-2-deoxy-beta-D-glucopyranose GCS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol" GCS "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGlcpNb GCS "COMMON NAME" GMML 1.0 b-D-glucopyranosamine GCS "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-GlcpN GCS "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 GlcN # # 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 GCS "CARBOHYDRATE ISOMER" D PDB ? GCS "CARBOHYDRATE RING" pyranose PDB ? GCS "CARBOHYDRATE ANOMER" beta PDB ? GCS "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 GCS "Create component" 2000-06-20 RCSB GCS "Modify descriptor" 2011-06-04 RCSB GCS "Other modification" 2019-08-12 RCSB GCS "Other modification" 2019-12-19 RCSB GCS "Other modification" 2020-07-03 RCSB GCS "Modify name" 2020-07-17 RCSB GCS "Modify synonyms" 2020-07-17 RCSB GCS "Modify atom id" 2020-07-17 RCSB GCS "Modify component atom id" 2020-07-17 RCSB ##