data_IXD # _chem_comp.id IXD _chem_comp.name "4-deoxy-2-O-sulfo-beta-D-erythro-hex-4-enopyranuronic acid" _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H8 O9 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;4-deoxy-2-O-sulfo-beta-D-erythro-hex-4-enuronic acid; 4-deoxy-2-O-sulfo-D-erythro-hex-4-enuronic acid; 4-deoxy-2-O-sulfo-erythro-hex-4-enuronic acid ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-08-19 _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 256.187 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IXD _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 3ILR _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 IXD "4-deoxy-2-O-sulfo-beta-D-erythro-hex-4-enuronic acid" PDB ? 2 IXD "4-deoxy-2-O-sulfo-D-erythro-hex-4-enuronic acid" PDB ? 3 IXD "4-deoxy-2-O-sulfo-erythro-hex-4-enuronic acid" 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 IXD S S S 0 1 N N N 22.480 21.542 20.747 -2.817 -0.164 0.221 S IXD 1 IXD C1 C1 C 0 1 N N R 20.466 19.697 22.532 0.277 -0.678 -0.834 C1 IXD 2 IXD C2 C2 C 0 1 N N R 21.360 20.864 22.943 -0.402 0.359 0.070 C2 IXD 3 IXD O2 O2 O 0 1 N N N 22.531 20.870 22.132 -1.709 0.652 -0.429 O2 IXD 4 IXD C3 C3 C 0 1 N N R 21.699 20.731 24.426 0.450 1.632 0.065 C3 IXD 5 IXD O3 O3 O 0 1 N N N 22.532 21.756 24.928 0.307 2.296 -1.192 O3 IXD 6 IXD C4 C4 C 0 1 N N N 22.389 19.420 24.629 1.895 1.268 0.279 C4 IXD 7 IXD C5 C5 C 0 1 N N N 21.698 18.376 24.193 2.348 0.036 0.103 C5 IXD 8 IXD O5 O5 O 0 1 N N N 21.099 18.457 22.871 1.554 -0.996 -0.274 O5 IXD 9 IXD C6 C6 C 0 1 N N N 21.526 17.255 25.078 3.780 -0.225 0.327 C6 IXD 10 IXD O1S O1S O 0 1 N N N 22.898 22.961 20.827 -3.044 0.412 1.611 O1S IXD 11 IXD O2S O2S O 0 1 N N N 23.378 20.825 19.809 -4.000 0.103 -0.521 O2S IXD 12 IXD O3S O3S O 0 1 N N N 21.091 21.510 20.224 -2.296 -1.472 0.409 O3S IXD 13 IXD O6B O6B O 0 1 N N N 22.502 16.902 25.793 4.274 -1.468 0.157 O6B IXD 14 IXD O6A O6A O 0 1 N N N 20.399 16.734 25.103 4.517 0.680 0.665 O6A IXD 15 IXD O1 O1 O 0 1 N Y N 19.881 20.195 23.631 -0.526 -1.858 -0.902 O1 IXD 16 IXD H1 H1 H 0 1 N N N 19.973 19.780 21.552 0.407 -0.264 -1.834 H1 IXD 17 IXD H2 H2 H 0 1 N N N 20.800 21.800 22.797 -0.475 -0.031 1.086 H2 IXD 18 IXD H3 H3 H 0 1 N N N 20.755 20.717 24.990 0.120 2.293 0.866 H3 IXD 19 IXD HO3 HO3 H 0 1 N N N 22.698 21.606 25.851 0.821 3.112 -1.266 HO3 IXD 20 IXD H4 H4 H 0 1 N N N 23.362 19.332 25.089 2.586 2.039 0.586 H4 IXD 21 IXD HO6B HO6B H 0 0 N N N 22.241 16.179 26.351 5.220 -1.590 0.315 HO6B IXD 22 IXD HO1 HO1 H 0 1 N N N 19.457 21.018 23.419 -0.146 -2.563 -1.445 HO1 IXD 23 IXD HO1S HO1S H 0 0 N N N 22.189 23.518 20.528 -3.736 -0.038 2.116 HO1S IXD 24 # # 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 IXD O2S S DOUB N N 1 IXD O3S S DOUB N N 2 IXD S O1S SING N N 3 IXD S O2 SING N N 4 IXD O2 C2 SING N N 5 IXD C1 O5 SING N N 6 IXD C1 C2 SING N N 7 IXD O5 C5 SING N N 8 IXD C2 C3 SING N N 9 IXD C5 C4 DOUB N N 10 IXD C5 C6 SING N N 11 IXD C3 C4 SING N N 12 IXD C3 O3 SING N N 13 IXD C6 O6A DOUB N N 14 IXD C6 O6B SING N N 15 IXD C1 O1 SING N N 16 IXD C1 H1 SING N N 17 IXD C2 H2 SING N N 18 IXD C3 H3 SING N N 19 IXD O3 HO3 SING N N 20 IXD C4 H4 SING N N 21 IXD O6B HO6B SING N N 22 IXD O1 HO1 SING N N 23 IXD O1S HO1S SING N N 24 # # 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 IXD InChI InChI 1.03 "InChI=1S/C6H8O9S/c7-2-1-3(5(8)9)14-6(10)4(2)15-16(11,12)13/h1-2,4,6-7,10H,(H,8,9)(H,11,12,13)/t2-,4-,6-/m1/s1" IXD InChIKey InChI 1.03 VJIMUKBSNUBECH-TVAIXVSVSA-N IXD SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1OC(=C[C@@H](O)[C@H]1O[S](O)(=O)=O)C(O)=O" IXD SMILES CACTVS 3.385 "O[CH]1OC(=C[CH](O)[CH]1O[S](O)(=O)=O)C(O)=O" IXD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1=C(O[C@H]([C@@H]([C@@H]1O)OS(=O)(=O)O)O)C(=O)O" IXD SMILES "OpenEye OEToolkits" 2.0.7 "C1=C(OC(C(C1O)OS(=O)(=O)O)O)C(=O)O" # _pdbx_chem_comp_identifier.comp_id IXD _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{R},3~{R},4~{R})-2,4-bis(oxidanyl)-3-sulfooxy-3,4-dihydro-2~{H}-pyran-6-carboxylic acid" # # 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 IXD "CARBOHYDRATE ISOMER" D PDB ? IXD "CARBOHYDRATE RING" dihydropyran PDB ? IXD "CARBOHYDRATE ANOMER" beta PDB ? IXD "CARBOHYDRATE PRIMARY CARBONYL GROUP" ketose 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 IXD "Create component" 2009-08-19 RCSB IXD "Modify descriptor" 2011-06-04 RCSB IXD "Other modification" 2020-04-11 RCSB IXD "Other modification" 2020-07-03 RCSB IXD "Modify name" 2020-07-17 RCSB IXD "Modify synonyms" 2020-07-17 RCSB IXD "Modify linking type" 2020-07-17 RCSB IXD "Modify component atom id" 2020-07-17 RCSB ##