data_5KV # _chem_comp.id 5KV _chem_comp.name "2-deoxy-6-O-sulfo-2-(sulfoamino)-beta-D-glucopyranose" _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H13 N O11 S2" _chem_comp.mon_nstd_parent_comp_id GCS _chem_comp.pdbx_synonyms ;6-O-sulfo-N-sulfo-beta-D-glucosamine; 2-deoxy-6-O-sulfo-2-(sulfoamino)-beta-D-glucose; 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucose; 2-deoxy-6-O-sulfo-2-(sulfoamino)-glucose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-15 _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 5KV _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 5E9C _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 5KV 6-O-sulfo-N-sulfo-beta-D-glucosamine PDB ? 2 5KV "2-deoxy-6-O-sulfo-2-(sulfoamino)-beta-D-glucose" PDB ? 3 5KV "2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucose" PDB ? 4 5KV "2-deoxy-6-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 5KV O4 O13 O 0 1 N N N -19.601 14.685 58.823 0.834 2.969 -0.176 O4 5KV 1 5KV C3 C18 C 0 1 N N R -21.763 15.504 59.494 -1.195 1.668 -0.387 C3 5KV 2 5KV C4 C19 C 0 1 N N S -20.451 14.867 59.977 0.231 1.721 0.171 C4 5KV 3 5KV C5 C20 C 0 1 N N R -20.858 13.569 60.712 1.048 0.573 -0.429 C5 5KV 4 5KV C2 C21 C 0 1 N N R -22.637 15.836 60.701 -1.803 0.298 -0.076 C2 5KV 5 5KV C1 C22 C 0 1 N N R -23.012 14.482 61.316 -0.908 -0.795 -0.666 C1 5KV 6 5KV O5 O25 O 0 1 N N N -21.798 13.854 61.759 0.411 -0.670 -0.130 O5 5KV 7 5KV O1 O28 O 0 1 N Y N -23.930 14.633 62.412 -1.439 -2.079 -0.332 O1 5KV 8 5KV N2 N29 N 0 1 N N N -23.831 16.669 60.366 -3.140 0.209 -0.669 N2 5KV 9 5KV O3 O30 O 0 1 N N N -21.551 16.687 58.733 -1.985 2.691 0.223 O3 5KV 10 5KV C6 C31 C 0 1 N N N -19.745 12.784 61.406 2.456 0.582 0.169 C6 5KV 11 5KV O6 O32 O 0 1 N N N -20.217 11.448 61.702 3.253 -0.414 -0.475 O6 5KV 12 5KV S33 S33 S 0 1 N N N -19.838 10.628 62.983 4.682 -0.494 0.043 S33 5KV 13 5KV S34 S34 S 0 1 N N N -23.681 18.290 60.540 -4.337 -0.630 0.109 S34 5KV 14 5KV O35 O35 O 0 1 N N N -22.349 18.751 60.087 -3.778 -1.885 0.471 O35 5KV 15 5KV O36 O36 O 0 1 N N N -23.918 18.729 61.939 -4.627 0.103 1.411 O36 5KV 16 5KV O37 O37 O 0 1 N N N -24.698 18.961 59.700 -5.503 -0.501 -0.692 O37 5KV 17 5KV O38 O38 O 0 1 N N N -18.490 10.093 62.813 5.096 0.843 0.287 O38 5KV 18 5KV O39 O39 O 0 1 N N N -19.802 11.532 64.156 4.630 -1.182 1.400 O39 5KV 19 5KV O40 O40 O 0 1 N N N -20.840 9.540 63.191 5.376 -1.377 -0.828 O40 5KV 20 5KV HO4 H1 H 0 1 N Y N -18.780 14.291 59.093 1.740 3.070 0.146 HO4 5KV 21 5KV H3 H2 H 0 1 N N N -22.295 14.763 58.880 -1.170 1.820 -1.466 H3 5KV 22 5KV H4 H3 H 0 1 N N N -19.970 15.545 60.697 0.202 1.620 1.256 H4 5KV 23 5KV H5 H4 H 0 1 N N N -21.332 12.903 59.976 1.110 0.698 -1.510 H5 5KV 24 5KV H2 H5 H 0 1 N N N -22.021 16.383 61.430 -1.873 0.167 1.004 H2 5KV 25 5KV H1 H6 H 0 1 N N N -23.477 13.867 60.532 -0.871 -0.688 -1.750 H1 5KV 26 5KV HO1 H7 H 0 1 N Y N -24.141 13.778 62.769 -0.921 -2.820 -0.675 HO1 5KV 27 5KV HN21 H8 H 0 0 N N N -24.582 16.371 60.956 -3.323 0.642 -1.518 HN21 5KV 28 5KV HO3 H9 H 0 1 N Y N -21.844 17.441 59.231 -1.653 3.587 0.073 HO3 5KV 29 5KV H61 H10 H 0 1 N N N -18.868 12.726 60.744 2.908 1.562 0.018 H61 5KV 30 5KV H62 H11 H 0 1 N N N -19.466 13.291 62.341 2.399 0.368 1.236 H62 5KV 31 5KV H12 H12 H 0 1 N N N -24.655 19.328 61.963 -5.319 -0.308 1.948 H12 5KV 32 5KV H13 H13 H 0 1 N N N -18.923 11.550 64.516 5.495 -1.285 1.822 H13 5KV 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 5KV O3 C3 SING N N 1 5KV O4 C4 SING N N 2 5KV C3 C4 SING N N 3 5KV C3 C2 SING N N 4 5KV O37 S34 DOUB N N 5 5KV C4 C5 SING N N 6 5KV O35 S34 DOUB N N 7 5KV N2 S34 SING N N 8 5KV N2 C2 SING N N 9 5KV S34 O36 SING N N 10 5KV C2 C1 SING N N 11 5KV C5 C6 SING N N 12 5KV C5 O5 SING N N 13 5KV C1 O5 SING N N 14 5KV C1 O1 SING N N 15 5KV C6 O6 SING N N 16 5KV O6 S33 SING N N 17 5KV O38 S33 DOUB N N 18 5KV S33 O40 DOUB N N 19 5KV S33 O39 SING N N 20 5KV O4 HO4 SING N N 21 5KV C3 H3 SING N N 22 5KV C4 H4 SING N N 23 5KV C5 H5 SING N N 24 5KV C2 H2 SING N N 25 5KV C1 H1 SING N N 26 5KV O1 HO1 SING N N 27 5KV N2 HN21 SING N N 28 5KV O3 HO3 SING N N 29 5KV C6 H61 SING N N 30 5KV C6 H62 SING N N 31 5KV O36 H12 SING N N 32 5KV O39 H13 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 5KV SMILES ACDLabs 12.01 "OC1C(C(C(OC1COS(=O)(O)=O)O)NS(O)(=O)=O)O" 5KV InChI InChI 1.03 "InChI=1S/C6H13NO11S2/c8-4-2(1-17-20(14,15)16)18-6(10)3(5(4)9)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/t2-,3-,4-,5-,6-/m1/s1" 5KV InChIKey InChI 1.03 DQTRACMFIGDHSN-QZABAPFNSA-N 5KV SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1N[S](O)(=O)=O" 5KV SMILES CACTVS 3.385 "O[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1N[S](O)(=O)=O" 5KV SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O" 5KV SMILES "OpenEye OEToolkits" 1.9.2 "C(C1C(C(C(C(O1)O)NS(=O)(=O)O)O)O)OS(=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 5KV "SYSTEMATIC NAME" ACDLabs 12.01 "2-deoxy-6-O-sulfo-2-(sulfoamino)-beta-D-glucopyranose" 5KV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(2R,3R,4R,5S,6R)-2,4,5-tris(oxidanyl)-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid" 5KV "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGlcpNS[6S]b 5KV "COMMON NAME" GMML 1.0 N-sulfo-6-sulfo-b-D-glucopyranose 5KV "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-GlcpNSO36SO3 # _pdbx_chem_comp_related.comp_id 5KV _pdbx_chem_comp_related.related_comp_id GCS _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 5KV C3 GCS C3 "Carbohydrate core" 2 5KV C4 GCS C4 "Carbohydrate core" 3 5KV C5 GCS C5 "Carbohydrate core" 4 5KV C2 GCS C2 "Carbohydrate core" 5 5KV C1 GCS C1 "Carbohydrate core" 6 5KV C6 GCS C6 "Carbohydrate core" 7 5KV N2 GCS N2 "Carbohydrate core" 8 5KV O4 GCS O4 "Carbohydrate core" 9 5KV O5 GCS O5 "Carbohydrate core" 10 5KV O1 GCS O1 "Carbohydrate core" 11 5KV O3 GCS O3 "Carbohydrate core" 12 5KV O6 GCS O6 "Carbohydrate core" 13 5KV HO4 GCS HO4 "Carbohydrate core" 14 5KV H61 GCS H61 "Carbohydrate core" 15 5KV H62 GCS H62 "Carbohydrate core" 16 5KV H3 GCS H3 "Carbohydrate core" 17 5KV H4 GCS H4 "Carbohydrate core" 18 5KV H5 GCS H5 "Carbohydrate core" 19 5KV H2 GCS H2 "Carbohydrate core" 20 5KV H1 GCS H1 "Carbohydrate core" 21 5KV HO1 GCS HO1 "Carbohydrate core" 22 5KV HN21 GCS HN21 "Carbohydrate core" 23 5KV HO3 GCS HO3 "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 5KV "CARBOHYDRATE ISOMER" D PDB ? 5KV "CARBOHYDRATE RING" pyranose PDB ? 5KV "CARBOHYDRATE ANOMER" beta PDB ? 5KV "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 5KV "Create component" 2015-10-15 EBI 5KV "Initial release" 2015-11-18 RCSB 5KV "Other modification" 2020-07-03 RCSB 5KV "Modify parent residue" 2020-07-17 RCSB 5KV "Modify synonyms" 2020-07-17 RCSB 5KV "Modify internal type" 2020-07-17 RCSB 5KV "Modify linking type" 2020-07-17 RCSB 5KV "Modify atom id" 2020-07-17 RCSB 5KV "Modify component atom id" 2020-07-17 RCSB 5KV "Modify leaving atom flag" 2020-07-17 RCSB ##