data_AQA # _chem_comp.id AQA _chem_comp.name "4-deoxy-beta-L-threo-hex-4-enopyranuronic acid" _chem_comp.type "L-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H8 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-deoxy-beta-L-threo-hex-4-enuronic acid; 4-deoxy-L-threo-hex-4-enuronic acid; 4-deoxy-threo-hex-4-enuronic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-24 _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 176.124 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AQA _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 3ZSC _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 AQA "4-deoxy-beta-L-threo-hex-4-enuronic acid" PDB ? 2 AQA "4-deoxy-L-threo-hex-4-enuronic acid" PDB ? 3 AQA "4-deoxy-threo-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 AQA O6A O6A O 0 1 N N N 16.192 29.329 78.573 3.019 -0.955 0.253 O6A AQA 1 AQA C6 C6 C 0 1 N N N 17.140 30.160 78.508 2.340 0.030 0.042 C6 AQA 2 AQA O6B O6B O 0 1 N N N 17.436 30.762 77.425 2.930 1.224 -0.166 O6B AQA 3 AQA C5 C5 C 0 1 N N N 17.901 30.390 79.761 0.871 -0.082 0.007 C5 AQA 4 AQA O5 O5 O 0 1 N N N 17.239 30.100 81.041 0.143 1.036 -0.230 O5 AQA 5 AQA C4 C4 C 0 1 N N N 19.210 30.820 79.764 0.323 -1.272 0.205 C4 AQA 6 AQA C3 C3 C 0 1 N N S 19.890 31.298 81.051 -1.166 -1.485 0.179 C3 AQA 7 AQA O3 O3 O 0 1 N N N 21.336 31.291 81.006 -1.542 -2.075 -1.067 O3 AQA 8 AQA C2 C2 C 0 1 N N R 19.344 30.499 82.235 -1.877 -0.137 0.341 C2 AQA 9 AQA O2 O2 O 0 1 N N N 19.860 31.059 83.447 -1.743 0.320 1.688 O2 AQA 10 AQA C1 C1 C 0 1 N N S 17.811 30.558 82.281 -1.222 0.867 -0.620 C1 AQA 11 AQA O1 O1 O 0 1 N Y N 17.251 31.888 82.361 -1.904 2.121 -0.546 O1 AQA 12 AQA HO6B HO6B H 0 0 N N N 16.847 30.481 76.735 3.896 1.247 -0.137 HO6B AQA 13 AQA H4 H4 H 0 1 N N N 19.768 30.820 78.840 0.967 -2.118 0.390 H4 AQA 14 AQA H1 H1 H 0 1 N N N 17.453 29.942 83.119 -1.269 0.483 -1.639 H1 AQA 15 AQA H3 H3 H 0 1 N N N 19.570 32.339 81.204 -1.453 -2.147 0.996 H3 AQA 16 AQA HO3 HO3 H 0 1 N Y N 21.681 31.599 81.836 -1.128 -2.932 -1.236 HO3 AQA 17 AQA H2 H2 H 0 1 N N N 19.658 29.450 82.134 -2.933 -0.247 0.094 H2 AQA 18 AQA HO2 HO2 H 0 1 N Y N 19.527 30.569 84.190 -2.171 1.170 1.860 HO2 AQA 19 AQA HO1 HO1 H 0 1 N Y N 17.556 32.313 83.154 -1.529 2.806 -1.116 HO1 AQA 20 # # 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 AQA O6A C6 DOUB N N 1 AQA C6 O6B SING N N 2 AQA C6 C5 SING N N 3 AQA C5 O5 SING N N 4 AQA C5 C4 DOUB N N 5 AQA O5 C1 SING N N 6 AQA C4 C3 SING N N 7 AQA C3 O3 SING N N 8 AQA C3 C2 SING N N 9 AQA C2 O2 SING N N 10 AQA C2 C1 SING N N 11 AQA C1 O1 SING N N 12 AQA O6B HO6B SING N N 13 AQA C4 H4 SING N N 14 AQA C1 H1 SING N N 15 AQA C3 H3 SING N N 16 AQA O3 HO3 SING N N 17 AQA C2 H2 SING N N 18 AQA O2 HO2 SING N N 19 AQA O1 HO1 SING N N 20 # # 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 AQA SMILES ACDLabs 12.01 "O=C(O)C=1OC(C(C(C=1)O)O)O" AQA InChI InChI 1.03 "InChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/t2-,4+,6-/m0/s1" AQA InChIKey InChI 1.03 IAKKJSVSFCTLRY-DJSBZWDSSA-N AQA SMILES_CANONICAL CACTVS 3.385 "O[C@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O" AQA SMILES CACTVS 3.385 "O[CH]1OC(=C[CH](O)[CH]1O)C(O)=O" AQA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1=C(O[C@@H]([C@@H]([C@H]1O)O)O)C(=O)O" AQA SMILES "OpenEye OEToolkits" 2.0.7 "C1=C(OC(C(C1O)O)O)C(=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 AQA "SYSTEMATIC NAME" ACDLabs 12.01 "4-deoxy-beta-L-threo-hex-4-enopyranuronic acid" AQA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S},3~{R},4~{S})-2,3,4-tris(oxidanyl)-3,4-dihydro-2~{H}-pyran-6-carboxylic acid" AQA "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-4-deoxy-GlcpA4en # # 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 AQA "CARBOHYDRATE ISOMER" L PDB ? AQA "CARBOHYDRATE RING" dihydropyran PDB ? AQA "CARBOHYDRATE ANOMER" beta PDB ? AQA "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 AQA "Create component" 2011-06-24 EBI AQA "Modify descriptor" 2014-09-05 RCSB AQA "Other modification" 2020-04-11 RCSB AQA "Other modification" 2020-07-03 RCSB AQA "Modify synonyms" 2020-07-17 RCSB AQA "Modify linking type" 2020-07-17 RCSB ##