data_GNX # _chem_comp.id GNX _chem_comp.name "2-deoxy-3-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose" _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H13 N O11 S2" _chem_comp.mon_nstd_parent_comp_id PA1 _chem_comp.pdbx_synonyms ;2-deoxy-3-O-sulfo-2-(sulfoamino)-alpha-D-glucose; 2-deoxy-3-O-sulfo-2-(sulfoamino)-D-glucose; 2-deoxy-3-O-sulfo-2-(sulfoamino)-glucose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-03 _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 339.298 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GNX _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 3UD8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 GNX "2-deoxy-3-O-sulfo-2-(sulfoamino)-alpha-D-glucose" PDB ? 2 GNX "2-deoxy-3-O-sulfo-2-(sulfoamino)-D-glucose" PDB ? 3 GNX "2-deoxy-3-O-sulfo-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 GNX N2 N N 0 1 N N N 26.364 -8.566 -22.063 -1.682 -0.491 -0.498 N2 GNX 1 GNX C1 C1 C 0 1 N N S 26.561 -6.184 -21.587 0.183 -2.076 -0.452 C1 GNX 2 GNX O1 O1 O 0 1 N Y N 27.535 -6.467 -20.608 0.372 -1.872 -1.853 O1 GNX 3 GNX S1 S1 S 0 1 N N N 24.972 -9.320 -22.295 -3.116 -1.014 0.143 S1 GNX 4 GNX C2 C2 C 0 1 N N R 26.591 -7.265 -22.661 -0.419 -0.814 0.171 C2 GNX 5 GNX C3 C3 C 0 1 N N R 27.922 -7.258 -23.404 0.563 0.349 -0.001 C3 GNX 6 GNX O3 O3 O 0 1 N N N 27.830 -8.086 -24.542 0.041 1.514 0.642 O3 GNX 7 GNX C4 C4 C 0 1 N N R 28.300 -5.845 -23.834 1.903 -0.031 0.636 C4 GNX 8 GNX O4 O4 O 0 1 N N N 29.635 -5.833 -24.288 2.849 1.018 0.417 O4 GNX 9 GNX C5 C5 C 0 1 N N R 28.148 -4.864 -22.678 2.415 -1.323 -0.005 C5 GNX 10 GNX O5 O5 O 0 1 N N N 26.833 -4.931 -22.173 1.442 -2.355 0.164 O5 GNX 11 GNX C6 C6 C 0 1 N N N 28.447 -3.439 -23.128 3.725 -1.742 0.667 C6 GNX 12 GNX O6 O6 O 0 1 N N N 27.507 -2.558 -22.554 4.263 -2.881 -0.007 O6 GNX 13 GNX O12 O12 O 0 1 N N N 28.025 -9.391 -26.532 -0.525 2.895 -1.301 O12 GNX 14 GNX S12 S12 S 0 1 N N N 28.659 -8.947 -25.245 0.371 2.816 -0.074 S12 GNX 15 GNX O1S O1S O 0 1 N N N 24.709 -9.288 -23.731 -4.141 -0.517 -0.707 O1S GNX 16 GNX O22 O22 O 0 1 N N N 30.087 -8.756 -25.502 -0.040 3.865 0.792 O22 GNX 17 GNX O2S O2S O 0 1 N N N 25.140 -10.680 -21.792 -2.948 -2.395 0.432 O2S GNX 18 GNX O32 O32 O 0 1 N N N 28.556 -10.055 -24.290 1.701 2.683 -0.556 O32 GNX 19 GNX O3S O3S O 0 1 N N N 23.962 -8.582 -21.541 -3.292 -0.313 1.483 O3S GNX 20 GNX HN21 HN H 0 0 N N N 26.448 -8.436 -21.075 -1.677 0.024 -1.320 HN21 GNX 21 GNX H1 H1 H 0 1 N N N 25.566 -6.161 -21.118 -0.493 -2.917 -0.295 H1 GNX 22 GNX HO1 HO1 H 0 1 N Y N 27.517 -5.793 -19.938 0.751 -2.633 -2.314 HO1 GNX 23 GNX H2 H2 H 0 1 N N N 25.790 -7.054 -23.385 -0.603 -0.983 1.232 H2 GNX 24 GNX H3 H3 H 0 1 N N N 28.701 -7.636 -22.725 0.706 0.552 -1.062 H3 GNX 25 GNX H4 H4 H 0 1 N N N 27.624 -5.535 -24.645 1.768 -0.183 1.706 H4 GNX 26 GNX HO4 HO4 H 0 1 N Y N 29.871 -4.953 -24.556 3.723 0.844 0.795 HO4 GNX 27 GNX H5 H5 H 0 1 N N N 28.867 -5.139 -21.892 2.589 -1.158 -1.069 H5 GNX 28 GNX H61 H6 H 0 1 N N N 29.460 -3.157 -22.804 4.438 -0.919 0.616 H61 GNX 29 GNX H62 H6A H 0 1 N N N 28.383 -3.380 -24.225 3.533 -1.993 1.710 H62 GNX 30 GNX HO6 HO6 H 0 1 N Y N 27.693 -1.669 -22.834 5.095 -3.202 0.366 HO6 GNX 31 GNX HO12 HO12 H 0 0 N N N 28.688 -9.445 -27.210 -0.395 3.693 -1.832 HO12 GNX 32 GNX HO3S HO3S H 0 0 N N N 23.605 -9.139 -20.859 -4.107 -0.550 1.947 HO3S GNX 33 # # 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 GNX N2 S1 SING N N 1 GNX N2 C2 SING N N 2 GNX C1 O1 SING N N 3 GNX C1 C2 SING N N 4 GNX C1 O5 SING N N 5 GNX S1 O1S DOUB N N 6 GNX S1 O2S DOUB N N 7 GNX S1 O3S SING N N 8 GNX C2 C3 SING N N 9 GNX C3 O3 SING N N 10 GNX C3 C4 SING N N 11 GNX O3 S12 SING N N 12 GNX C4 O4 SING N N 13 GNX C4 C5 SING N N 14 GNX C5 O5 SING N N 15 GNX C5 C6 SING N N 16 GNX C6 O6 SING N N 17 GNX O12 S12 SING N N 18 GNX S12 O22 DOUB N N 19 GNX S12 O32 DOUB N N 20 GNX N2 HN21 SING N N 21 GNX C1 H1 SING N N 22 GNX O1 HO1 SING N N 23 GNX C2 H2 SING N N 24 GNX C3 H3 SING N N 25 GNX C4 H4 SING N N 26 GNX O4 HO4 SING N N 27 GNX C5 H5 SING N N 28 GNX C6 H61 SING N N 29 GNX C6 H62 SING N N 30 GNX O6 HO6 SING N N 31 GNX O12 HO12 SING N N 32 GNX O3S HO3S SING N N 33 # # 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 GNX SMILES ACDLabs 12.01 "O=S(=O)(O)OC1C(O)C(OC(O)C1NS(=O)(=O)O)CO" GNX InChI InChI 1.03 "InChI=1S/C6H13NO11S2/c8-1-2-4(9)5(18-20(14,15)16)3(6(10)17-2)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/t2-,3-,4-,5-,6+/m1/s1" GNX InChIKey InChI 1.03 AJBMJMMLWNUEAC-UKFBFLRUSA-N GNX SMILES_CANONICAL CACTVS 3.370 "OC[C@H]1O[C@H](O)[C@H](N[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@@H]1O" GNX SMILES CACTVS 3.370 "OC[CH]1O[CH](O)[CH](N[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]1O" GNX 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)OS(=O)(=O)O)O)O" GNX SMILES "OpenEye OEToolkits" 1.7.2 "C(C1C(C(C(C(O1)O)NS(=O)(=O)O)OS(=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 GNX "SYSTEMATIC NAME" ACDLabs 12.01 "2-deoxy-3-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose" GNX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2,5-bis(oxidanyl)-4-sulfooxy-oxan-3-yl]sulfamic acid" GNX "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGlcpNS[3S]a GNX "COMMON NAME" GMML 1.0 N-sulfo-3-sulfo-a-D-glucopyranose GNX "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-GlcpNSO33SO3 # _pdbx_chem_comp_related.comp_id GNX _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 GNX C1 PA1 C1 "Carbohydrate core" 2 GNX C2 PA1 C2 "Carbohydrate core" 3 GNX C3 PA1 C3 "Carbohydrate core" 4 GNX C4 PA1 C4 "Carbohydrate core" 5 GNX C5 PA1 C5 "Carbohydrate core" 6 GNX C6 PA1 C6 "Carbohydrate core" 7 GNX N2 PA1 N2 "Carbohydrate core" 8 GNX O1 PA1 O1 "Carbohydrate core" 9 GNX O3 PA1 O3 "Carbohydrate core" 10 GNX O4 PA1 O4 "Carbohydrate core" 11 GNX O5 PA1 O5 "Carbohydrate core" 12 GNX O6 PA1 O6 "Carbohydrate core" 13 GNX H1 PA1 H1 "Carbohydrate core" 14 GNX H2 PA1 H2 "Carbohydrate core" 15 GNX H3 PA1 H3 "Carbohydrate core" 16 GNX H4 PA1 H4 "Carbohydrate core" 17 GNX H5 PA1 H5 "Carbohydrate core" 18 GNX H61 PA1 H61 "Carbohydrate core" 19 GNX H62 PA1 H62 "Carbohydrate core" 20 GNX HN21 PA1 HN21 "Carbohydrate core" 21 GNX HO1 PA1 HO1 "Carbohydrate core" 22 GNX HO4 PA1 HO4 "Carbohydrate core" 23 GNX HO6 PA1 HO6 "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 GNX "CARBOHYDRATE ISOMER" D PDB ? GNX "CARBOHYDRATE RING" pyranose PDB ? GNX "CARBOHYDRATE ANOMER" alpha PDB ? GNX "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 GNX "Create component" 2011-11-03 PDBJ GNX "Initial release" 2012-11-23 RCSB GNX "Other modification" 2020-07-03 RCSB GNX "Modify parent residue" 2020-07-17 RCSB GNX "Modify synonyms" 2020-07-17 RCSB GNX "Modify linking type" 2020-07-17 RCSB GNX "Modify atom id" 2020-07-17 RCSB GNX "Modify component atom id" 2020-07-17 RCSB GNX "Modify leaving atom flag" 2020-07-17 RCSB ##