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  
##
