data_8EX # _chem_comp.id 8EX _chem_comp.name "2-acetamido-2-deoxy-4,6-di-O-sulfo-beta-D-galactopyranose" _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H15 N O12 S2" _chem_comp.mon_nstd_parent_comp_id NGA _chem_comp.pdbx_synonyms ;[(2R,3R,4R,5R,6R)-5-acetamido-4,6-bis(oxidanyl)-2-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate; N-acetyl-4-sulfo-6-sulfo-beta-D-galactopyranose; 2-acetamido-2-deoxy-4,6-di-O-sulfo-beta-D-galactose; 2-acetamido-2-deoxy-4,6-di-O-sulfo-D-galactose; 2-acetamido-2-deoxy-4,6-di-O-sulfo-galactose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-22 _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 381.334 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8EX _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 5XS8 _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 8EX "[(2R,3R,4R,5R,6R)-5-acetamido-4,6-bis(oxidanyl)-2-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate" PDB ? 2 8EX N-acetyl-4-sulfo-6-sulfo-beta-D-galactopyranose PDB ? 3 8EX "2-acetamido-2-deoxy-4,6-di-O-sulfo-beta-D-galactose" PDB ? 4 8EX "2-acetamido-2-deoxy-4,6-di-O-sulfo-D-galactose" PDB ? 5 8EX "2-acetamido-2-deoxy-4,6-di-O-sulfo-galactose" 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 8EX C1 C1 C 0 1 N N R -2.607 0.543 0.078 1.384 1.894 -0.201 C1 8EX 1 8EX C2 C2 C 0 1 N N R -3.626 0.779 1.188 2.318 0.681 -0.216 C2 8EX 2 8EX C3 C3 C 0 1 N N R -3.520 -0.336 2.128 1.789 -0.349 -1.219 C3 8EX 3 8EX C4 C4 C 0 1 N N R -3.798 -1.647 1.358 0.354 -0.725 -0.838 C4 8EX 4 8EX C5 C5 C 0 1 N N R -2.908 -1.736 0.120 -0.505 0.542 -0.798 C5 8EX 5 8EX C6 C6 C 0 1 N N N -3.277 -2.996 -0.664 -1.926 0.182 -0.360 C6 8EX 6 8EX C7 C7 C 0 1 N N N -4.092 3.094 1.887 4.518 1.587 0.310 C7 8EX 7 8EX C8 C8 C 0 1 N N N -3.532 4.360 2.582 5.902 2.022 -0.099 C8 8EX 8 8EX N2 N N 0 1 N N N -3.266 2.081 1.791 3.663 1.104 -0.614 N2 8EX 9 8EX O1 O1 O 0 1 N Y N -3.158 1.573 -0.713 1.841 2.834 0.773 O1 8EX 10 8EX O3 O3 O 0 1 N N N -4.553 -0.161 3.114 2.613 -1.515 -1.188 O3 8EX 11 8EX O4 O4 O 0 1 N N N -5.154 -1.598 0.947 0.349 -1.347 0.448 O4 8EX 12 8EX O5 O5 O 0 1 N N N -3.110 -0.541 -0.730 0.060 1.469 0.131 O5 8EX 13 8EX O6 O6 O 0 1 N N N -2.551 -3.002 -1.841 -2.760 1.339 -0.451 O6 8EX 14 8EX O7 O7 O 0 1 N N N -5.272 3.046 1.553 4.174 1.671 1.469 O7 8EX 15 8EX O1S O1S O 0 1 N N N -1.257 -4.182 -3.435 -4.549 -0.194 -0.525 O1S 8EX 16 8EX O2S O2S O 0 1 N N N -0.341 -3.585 -0.944 -4.227 1.000 1.482 O2S 8EX 17 8EX O3S O3S O 0 1 N N N -2.022 -5.596 -1.690 -4.923 2.273 -0.375 O3S 8EX 18 8EX S1 S1 S 0 1 N N N -1.517 -4.106 -1.949 -4.204 1.095 -0.036 S1 8EX 19 8EX S2 S2 S 0 1 N N N -6.135 -2.808 0.920 0.114 -2.850 0.408 S2 8EX 20 8EX O5S O5S O 0 1 N N N -6.472 -2.984 -0.479 -0.009 -3.274 1.759 O5S 8EX 21 8EX O6S O6S O 0 1 N N N -5.426 -4.047 1.297 -0.892 -3.073 -0.570 O6S 8EX 22 8EX O4S O4S O 0 1 N N N -7.293 -2.464 1.751 1.385 -3.491 -0.129 O4S 8EX 23 8EX H1 H1 H 0 1 N N N -1.541 0.565 0.350 1.380 2.362 -1.185 H1 8EX 24 8EX H2 H2 H 0 1 N N N -4.637 0.825 0.757 2.355 0.236 0.778 H2 8EX 25 8EX H3 H3 H 0 1 N N N -2.522 -0.374 2.589 1.801 0.079 -2.222 H3 8EX 26 8EX H4 H4 H 0 1 N N N -3.609 -2.508 2.016 -0.051 -1.416 -1.578 H4 8EX 27 8EX H5 H5 H 0 1 N N N -1.855 -1.799 0.433 -0.533 0.993 -1.790 H5 8EX 28 8EX H61 H6 H 0 1 N N N -4.353 -2.991 -0.891 -2.319 -0.601 -1.008 H61 8EX 29 8EX H62 H7 H 0 1 N N N -3.031 -3.889 -0.071 -1.909 -0.174 0.670 H62 8EX 30 8EX H81 H8 H 0 1 N N N -4.334 5.105 2.690 6.028 1.874 -1.171 H81 8EX 31 8EX H82 H9 H 0 1 N N N -3.145 4.091 3.576 6.036 3.078 0.140 H82 8EX 32 8EX H83 H10 H 0 1 N N N -2.719 4.783 1.973 6.642 1.431 0.439 H83 8EX 33 8EX HN2 H11 H 0 1 N N N -2.338 2.195 2.146 3.939 1.037 -1.541 HN2 8EX 34 8EX HO1 H12 H 0 1 N Y N -2.933 2.416 -0.337 1.295 3.630 0.838 HO1 8EX 35 8EX HO3 H13 H 0 1 N Y N -4.514 -0.871 3.744 3.539 -1.349 -1.412 HO3 8EX 36 8EX H14 H14 H 0 1 N N N 0.435 -3.372 -1.448 -5.106 0.845 1.854 H14 8EX 37 8EX H15 H15 H 0 1 N N N -8.071 -2.418 1.208 1.342 -4.455 -0.196 H15 8EX 38 # # 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 8EX O1S S1 DOUB N N 1 8EX S1 O6 SING N N 2 8EX S1 O3S DOUB N N 3 8EX S1 O2S SING N N 4 8EX O6 C6 SING N N 5 8EX O5 C1 SING N N 6 8EX O5 C5 SING N N 7 8EX O1 C1 SING N N 8 8EX C6 C5 SING N N 9 8EX O5S S2 DOUB N N 10 8EX C1 C2 SING N N 11 8EX C5 C4 SING N N 12 8EX S2 O4 SING N N 13 8EX S2 O6S DOUB N N 14 8EX S2 O4S SING N N 15 8EX O4 C4 SING N N 16 8EX C2 N2 SING N N 17 8EX C2 C3 SING N N 18 8EX C4 C3 SING N N 19 8EX O7 C7 DOUB N N 20 8EX N2 C7 SING N N 21 8EX C7 C8 SING N N 22 8EX C3 O3 SING N N 23 8EX C1 H1 SING N N 24 8EX C2 H2 SING N N 25 8EX C3 H3 SING N N 26 8EX C4 H4 SING N N 27 8EX C5 H5 SING N N 28 8EX C6 H61 SING N N 29 8EX C6 H62 SING N N 30 8EX C8 H81 SING N N 31 8EX C8 H82 SING N N 32 8EX C8 H83 SING N N 33 8EX N2 HN2 SING N N 34 8EX O1 HO1 SING N N 35 8EX O3 HO3 SING N N 36 8EX O2S H14 SING N N 37 8EX O4S H15 SING N N 38 # # 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 8EX InChI InChI 1.03 "InChI=1S/C8H15NO12S2/c1-3(10)9-5-6(11)7(21-23(16,17)18)4(20-8(5)12)2-19-22(13,14)15/h4-8,11-12H,2H2,1H3,(H,9,10)(H,13,14,15)(H,16,17,18)/t4-,5-,6-,7+,8-/m1/s1" 8EX InChIKey InChI 1.03 KWDXXNWKTRGMDM-UIAUGNHASA-N 8EX SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@@H]1O" 8EX SMILES CACTVS 3.385 "CC(=O)N[CH]1[CH](O)O[CH](CO[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]1O" 8EX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)O)OS(=O)(=O)O)O" 8EX SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)OS(=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 8EX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{R},3~{R},4~{R},5~{R},6~{R})-5-acetamido-4,6-bis(oxidanyl)-2-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate" 8EX "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 "DGalpNAc[4S,6S]b" 8EX "COMMON NAME" GMML 1.0 N-acetyl-4-sulfo-6-sulfo-b-D-galactopyranose # _pdbx_chem_comp_related.comp_id 8EX _pdbx_chem_comp_related.related_comp_id NGA _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 8EX C1 NGA C1 "Carbohydrate core" 2 8EX C2 NGA C2 "Carbohydrate core" 3 8EX C3 NGA C3 "Carbohydrate core" 4 8EX C4 NGA C4 "Carbohydrate core" 5 8EX C5 NGA C5 "Carbohydrate core" 6 8EX C6 NGA C6 "Carbohydrate core" 7 8EX C7 NGA C7 "Carbohydrate core" 8 8EX C8 NGA C8 "Carbohydrate core" 9 8EX N2 NGA N2 "Carbohydrate core" 10 8EX O1 NGA O1 "Carbohydrate core" 11 8EX O3 NGA O3 "Carbohydrate core" 12 8EX O4 NGA O4 "Carbohydrate core" 13 8EX O5 NGA O5 "Carbohydrate core" 14 8EX O6 NGA O6 "Carbohydrate core" 15 8EX O7 NGA O7 "Carbohydrate core" 16 8EX H1 NGA H1 "Carbohydrate core" 17 8EX H83 NGA H83 "Carbohydrate core" 18 8EX HN2 NGA HN2 "Carbohydrate core" 19 8EX HO1 NGA HO1 "Carbohydrate core" 20 8EX HO3 NGA HO3 "Carbohydrate core" 21 8EX H2 NGA H2 "Carbohydrate core" 22 8EX H3 NGA H3 "Carbohydrate core" 23 8EX H4 NGA H4 "Carbohydrate core" 24 8EX H5 NGA H5 "Carbohydrate core" 25 8EX H61 NGA H61 "Carbohydrate core" 26 8EX H62 NGA H62 "Carbohydrate core" 27 8EX H81 NGA H81 "Carbohydrate core" 28 8EX H82 NGA H82 "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 8EX "CARBOHYDRATE ISOMER" D PDB ? 8EX "CARBOHYDRATE RING" pyranose PDB ? 8EX "CARBOHYDRATE ANOMER" beta PDB ? 8EX "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 8EX "Create component" 2017-06-22 PDBJ 8EX "Initial release" 2018-01-17 RCSB 8EX "Other modification" 2020-07-03 RCSB 8EX "Modify parent residue" 2020-07-17 RCSB 8EX "Modify name" 2020-07-17 RCSB 8EX "Modify synonyms" 2020-07-17 RCSB 8EX "Modify linking type" 2020-07-17 RCSB 8EX "Modify atom id" 2020-07-17 RCSB 8EX "Modify component atom id" 2020-07-17 RCSB 8EX "Modify leaving atom flag" 2020-07-17 RCSB ##