data_GNS # _chem_comp.id GNS _chem_comp.name "2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose" _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H13 N O8 S" _chem_comp.mon_nstd_parent_comp_id PA1 _chem_comp.pdbx_synonyms ;N-SULFO-ALPHA-D-GLUCOSAMINE; 2-deoxy-2-(sulfoamino)-alpha-D-glucose; 2-deoxy-2-(sulfoamino)-D-glucose; 2-deoxy-2-(sulfoamino)-glucose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-10-31 _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 259.234 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GNS _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 2ERM _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 GNS N-SULFO-ALPHA-D-GLUCOSAMINE PDB ? 2 GNS "2-deoxy-2-(sulfoamino)-alpha-D-glucose" PDB ? 3 GNS "2-deoxy-2-(sulfoamino)-D-glucose" PDB ? 4 GNS "2-deoxy-2-(sulfoamino)-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 GNS C1 C1 C 0 1 N N S 12.598 10.941 9.531 0.378 1.216 0.224 C1 GNS 1 GNS C2 C2 C 0 1 N N R 13.090 11.551 8.210 -0.315 -0.119 -0.058 C2 GNS 2 GNS N2 N N 0 1 N N N 12.063 11.555 7.139 -1.599 -0.162 0.646 N2 GNS 3 GNS S1 S1 S 0 1 N N N 11.250 12.992 7.030 -2.990 0.273 -0.140 S1 GNS 4 GNS O1S O1S O 0 1 N N N 10.464 12.761 5.847 -3.215 -0.742 -1.252 O1S GNS 5 GNS O2S O2S O 0 1 N N N 10.452 13.027 8.227 -4.050 0.093 0.789 O2S GNS 6 GNS O3S O3S O 0 1 N N N 12.264 13.995 6.907 -2.718 1.513 -0.778 O3S GNS 7 GNS C3 C3 C 0 1 N N R 14.321 10.778 7.728 0.577 -1.263 0.434 C3 GNS 8 GNS O3 O3 O 0 1 N N N 14.728 11.357 6.500 -0.028 -2.516 0.110 O3 GNS 9 GNS C4 C4 C 0 1 N N S 15.424 10.852 8.805 1.943 -1.161 -0.251 C4 GNS 10 GNS C5 C5 C 0 1 N N R 14.867 10.651 10.226 2.549 0.215 0.038 C5 GNS 11 GNS O5 O5 O 0 1 N N N 13.606 11.252 10.484 1.655 1.233 -0.417 O5 GNS 12 GNS C6 C6 C 0 1 N N N 15.892 11.131 11.256 3.887 0.347 -0.693 C6 GNS 13 GNS O6 O6 O 0 1 N N N 16.046 12.532 11.173 4.508 1.582 -0.331 O6 GNS 14 GNS O4 O4 O 0 1 N N N 16.391 9.782 8.706 2.808 -2.180 0.255 O4 GNS 15 GNS O1 O1 O 0 1 N Y N 12.406 9.539 9.396 0.550 1.376 1.633 O1 GNS 16 GNS H1 H1 H 0 1 N N N 11.623 11.345 9.841 -0.233 2.032 -0.163 H1 GNS 17 GNS H2 H2 H 0 1 N N N 13.334 12.603 8.417 -0.484 -0.223 -1.130 H2 GNS 18 GNS HN21 HN H 0 0 N N N 12.519 11.385 6.265 -1.635 -0.446 1.573 HN21 GNS 19 GNS H1S H1S H 0 1 N N N 9.549 12.674 6.086 -4.010 -0.578 -1.779 H1S GNS 20 GNS H3 H3 H 0 1 N N N 14.102 9.712 7.566 0.703 -1.188 1.515 H3 GNS 21 GNS HO3 HO3 H 0 1 N Y N 15.493 10.899 6.172 0.484 -3.285 0.393 HO3 GNS 22 GNS H4 H4 H 0 1 N N N 15.865 11.845 8.635 1.821 -1.286 -1.327 H4 GNS 23 GNS H5 H5 H 0 1 N N N 14.687 9.569 10.311 2.709 0.324 1.111 H5 GNS 24 GNS H61 H61 H 0 1 N N N 15.545 10.864 12.265 4.537 -0.482 -0.413 H61 GNS 25 GNS H62 H62 H 0 1 N N N 16.860 10.648 11.057 3.717 0.327 -1.769 H62 GNS 26 GNS HO6 H6O H 0 1 N Y N 16.684 12.820 11.816 5.362 1.733 -0.758 HO6 GNS 27 GNS HO4 HO4 H 0 1 N Y N 17.042 9.879 9.391 3.693 -2.174 -0.136 HO4 GNS 28 GNS HO1 HO1 H 0 1 N Y N 12.102 9.180 10.221 0.984 2.203 1.885 HO1 GNS 29 # # 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 GNS C1 C2 SING N N 1 GNS C1 O5 SING N N 2 GNS C1 O1 SING N N 3 GNS C1 H1 SING N N 4 GNS C2 N2 SING N N 5 GNS C2 C3 SING N N 6 GNS C2 H2 SING N N 7 GNS N2 S1 SING N N 8 GNS N2 HN21 SING N N 9 GNS S1 O1S SING N N 10 GNS S1 O2S DOUB N N 11 GNS S1 O3S DOUB N N 12 GNS O1S H1S SING N N 13 GNS C3 O3 SING N N 14 GNS C3 C4 SING N N 15 GNS C3 H3 SING N N 16 GNS O3 HO3 SING N N 17 GNS C4 C5 SING N N 18 GNS C4 O4 SING N N 19 GNS C4 H4 SING N N 20 GNS C5 O5 SING N N 21 GNS C5 C6 SING N N 22 GNS C5 H5 SING N N 23 GNS C6 O6 SING N N 24 GNS C6 H61 SING N N 25 GNS C6 H62 SING N N 26 GNS O6 HO6 SING N N 27 GNS O4 HO4 SING N N 28 GNS O1 HO1 SING N N 29 # # 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 GNS SMILES ACDLabs 12.01 "O=S(=O)(O)NC1C(O)C(O)C(OC1O)CO" GNS InChI InChI 1.03 "InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/t2-,3-,4-,5-,6+/m1/s1" GNS InChIKey InChI 1.03 PRDZVHCOEWJPOB-UKFBFLRUSA-N GNS SMILES_CANONICAL CACTVS 3.370 "OC[C@H]1O[C@H](O)[C@H](N[S](O)(=O)=O)[C@@H](O)[C@@H]1O" GNS SMILES CACTVS 3.370 "OC[CH]1O[CH](O)[CH](N[S](O)(=O)=O)[CH](O)[CH]1O" GNS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O)O" GNS SMILES "OpenEye OEToolkits" 1.7.2 "C(C1C(C(C(C(O1)O)NS(=O)(=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 GNS "SYSTEMATIC NAME" ACDLabs 12.01 "2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose" GNS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]sulfamic acid" GNS "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGlcpNSa GNS "COMMON NAME" GMML 1.0 N-sulfo-a-D-glucopyranose GNS "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-GlcpNSO3 # _pdbx_chem_comp_related.comp_id GNS _pdbx_chem_comp_related.related_comp_id PA1 _pdbx_chem_comp_related.relationship_type "Carbohydrate core" _pdbx_chem_comp_related.details ? # # loop_ _pdbx_chem_comp_atom_related.ordinal _pdbx_chem_comp_atom_related.comp_id _pdbx_chem_comp_atom_related.atom_id _pdbx_chem_comp_atom_related.related_comp_id _pdbx_chem_comp_atom_related.related_atom_id _pdbx_chem_comp_atom_related.related_type 1 GNS C1 PA1 C1 "Carbohydrate core" 2 GNS C2 PA1 C2 "Carbohydrate core" 3 GNS C3 PA1 C3 "Carbohydrate core" 4 GNS C4 PA1 C4 "Carbohydrate core" 5 GNS C5 PA1 C5 "Carbohydrate core" 6 GNS C6 PA1 C6 "Carbohydrate core" 7 GNS N2 PA1 N2 "Carbohydrate core" 8 GNS O1 PA1 O1 "Carbohydrate core" 9 GNS O3 PA1 O3 "Carbohydrate core" 10 GNS O4 PA1 O4 "Carbohydrate core" 11 GNS O5 PA1 O5 "Carbohydrate core" 12 GNS O6 PA1 O6 "Carbohydrate core" 13 GNS H1 PA1 H1 "Carbohydrate core" 14 GNS H2 PA1 H2 "Carbohydrate core" 15 GNS H3 PA1 H3 "Carbohydrate core" 16 GNS H4 PA1 H4 "Carbohydrate core" 17 GNS H5 PA1 H5 "Carbohydrate core" 18 GNS H61 PA1 H61 "Carbohydrate core" 19 GNS H62 PA1 H62 "Carbohydrate core" 20 GNS HO6 PA1 HO6 "Carbohydrate core" 21 GNS HN21 PA1 HN21 "Carbohydrate core" 22 GNS HO1 PA1 HO1 "Carbohydrate core" 23 GNS HO3 PA1 HO3 "Carbohydrate core" 24 GNS HO4 PA1 HO4 "Carbohydrate core" # # 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 GNS "CARBOHYDRATE ISOMER" D PDB ? GNS "CARBOHYDRATE RING" pyranose PDB ? GNS "CARBOHYDRATE ANOMER" alpha PDB ? GNS "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 GNS "Create component" 2005-10-31 RCSB GNS "Modify descriptor" 2011-06-04 RCSB GNS "Modify leaving atom flag" 2011-11-04 RCSB GNS "Other modification" 2020-07-03 RCSB GNS "Modify parent residue" 2020-07-17 RCSB GNS "Modify name" 2020-07-17 RCSB GNS "Modify synonyms" 2020-07-17 RCSB GNS "Modify linking type" 2020-07-17 RCSB GNS "Modify atom id" 2020-07-17 RCSB GNS "Modify component atom id" 2020-07-17 RCSB GNS "Modify leaving atom flag" 2020-07-17 RCSB ##