data_BEM # _chem_comp.id BEM _chem_comp.name "beta-D-mannopyranuronic acid" _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H10 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;beta-D-mannuronic acid; D-mannuronic acid; mannuronic acid; (2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-05 _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 194.139 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BEM _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 2ZAA _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 BEM "beta-D-mannuronic acid" PDB ? 2 BEM "D-mannuronic acid" PDB ? 3 BEM "mannuronic acid" PDB ? 4 BEM "(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic 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 BEM C1 C1 C 0 1 N N R -6.634 1.266 0.923 1.353 1.165 -0.692 C1 BEM 1 BEM C2 C2 C 0 1 N N S -6.348 1.063 -0.555 1.965 -0.110 -0.106 C2 BEM 2 BEM O2 O2 O 0 1 N N N -7.555 0.650 -1.189 2.080 0.023 1.312 O2 BEM 3 BEM C3 C3 C 0 1 N N S -5.802 2.377 -1.146 1.058 -1.300 -0.437 C3 BEM 4 BEM O3 O3 O 0 1 N N N -5.658 2.266 -2.559 1.583 -2.484 0.169 O3 BEM 5 BEM C4 C4 C 0 1 N N S -6.664 3.614 -0.752 -0.346 -1.025 0.109 C4 BEM 6 BEM O4 O4 O 0 1 N N N -5.918 4.843 -0.870 -1.219 -2.096 -0.257 O4 BEM 7 BEM C5 C5 C 0 1 N N S -7.024 3.590 0.748 -0.868 0.286 -0.486 C5 BEM 8 BEM O5 O5 O 0 1 N N N -7.593 2.342 1.000 0.036 1.345 -0.167 O5 BEM 9 BEM C6 C6 C 0 1 N N N -8.082 4.556 1.296 -2.226 0.594 0.092 C6 BEM 10 BEM O6B O6A O 0 1 N N N -8.113 4.692 2.543 -3.265 -0.216 -0.167 O6B BEM 11 BEM O6A O6B O 0 1 N N N -8.853 5.147 0.511 -2.380 1.570 0.787 O6A BEM 12 BEM O1 O1 O 0 1 N Y N -7.299 0.131 1.439 2.164 2.288 -0.339 O1 BEM 13 BEM H1 H1 H 0 1 N N N -5.699 1.455 1.471 1.304 1.079 -1.777 H1 BEM 14 BEM H2 H2 H 0 1 N N N -5.587 0.285 -0.716 2.952 -0.273 -0.538 H2 BEM 15 BEM HO2 HO2 H 0 1 N Y N -8.240 0.558 -0.537 2.638 0.762 1.593 HO2 BEM 16 BEM H3 H3 H 0 1 N N N -4.807 2.546 -0.708 1.010 -1.432 -1.518 H3 BEM 17 BEM HO3 HO3 H 0 1 N Y N -6.517 2.241 -2.964 2.472 -2.718 -0.131 HO3 BEM 18 BEM H4 H4 H 0 1 N N N -7.538 3.569 -1.418 -0.306 -0.942 1.195 H4 BEM 19 BEM HO4 HO4 H 0 1 N Y N -5.754 5.199 -0.005 -2.127 -1.988 0.056 HO4 BEM 20 BEM H5 H5 H 0 1 N N N -6.072 3.865 1.226 -0.947 0.188 -1.568 H5 BEM 21 BEM HO1 HO1 H 0 1 N Y N -7.448 -0.494 0.740 1.835 3.132 -0.677 HO1 BEM 22 BEM HO6B HOA H 0 0 N N N -8.802 5.302 2.778 -4.116 0.022 0.226 HO6B BEM 23 # # 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 BEM O3 C3 SING N N 1 BEM O2 C2 SING N N 2 BEM C3 C4 SING N N 3 BEM C3 C2 SING N N 4 BEM O4 C4 SING N N 5 BEM C4 C5 SING N N 6 BEM C2 C1 SING N N 7 BEM O6A C6 DOUB N N 8 BEM C5 O5 SING N N 9 BEM C5 C6 SING N N 10 BEM C1 O5 SING N N 11 BEM C1 O1 SING N N 12 BEM C6 O6B SING N N 13 BEM C1 H1 SING N N 14 BEM C2 H2 SING N N 15 BEM O2 HO2 SING N N 16 BEM C3 H3 SING N N 17 BEM O3 HO3 SING N N 18 BEM C4 H4 SING N N 19 BEM O4 HO4 SING N N 20 BEM C5 H5 SING N N 21 BEM O1 HO1 SING N N 22 BEM O6B HO6B SING N N 23 # # 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 BEM SMILES ACDLabs 10.04 "O=C(O)C1OC(O)C(O)C(O)C1O" BEM SMILES_CANONICAL CACTVS 3.341 "O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C(O)=O" BEM SMILES CACTVS 3.341 "O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O" BEM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[C@@H]1([C@@H]([C@H](O[C@H]([C@H]1O)O)C(=O)O)O)O" BEM SMILES "OpenEye OEToolkits" 1.5.0 "C1(C(C(OC(C1O)O)C(=O)O)O)O" BEM InChI InChI 1.03 "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3-,4-,6+/m0/s1" BEM InChIKey InChI 1.03 AEMOLEFTQBMNLQ-SYJWYVCOSA-N # # 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 BEM "SYSTEMATIC NAME" ACDLabs 10.04 "beta-D-mannopyranuronic acid" BEM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid" BEM "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DManpAb BEM "COMMON NAME" GMML 1.0 "b-D-mannopyranuronic acid" BEM "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-ManpA BEM "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 ManA # # 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 BEM "CARBOHYDRATE ISOMER" D PDB ? BEM "CARBOHYDRATE RING" pyranose PDB ? BEM "CARBOHYDRATE ANOMER" beta PDB ? BEM "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 BEM "Create component" 2007-11-05 PDBJ BEM "Modify descriptor" 2011-06-04 RCSB BEM "Modify leaving atom flag" 2011-12-16 PDBJ BEM "Other modification" 2019-08-12 RCSB BEM "Other modification" 2019-12-19 RCSB BEM "Other modification" 2020-07-03 RCSB BEM "Modify name" 2020-07-17 RCSB BEM "Modify synonyms" 2020-07-17 RCSB BEM "Modify atom id" 2020-07-17 RCSB BEM "Modify component atom id" 2020-07-17 RCSB ##