data_GQ1
#

_chem_comp.id                                   GQ1
_chem_comp.name                                 4-O-sulfo-alpha-D-glucopyranose
_chem_comp.type                                 "D-saccharide, alpha linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C6 H12 O9 S"
_chem_comp.mon_nstd_parent_comp_id              GLC
_chem_comp.pdbx_synonyms                        "4-O-sulfo-alpha-D-glucose; 4-O-sulfo-D-glucose; 4-O-sulfo-glucose"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2014-02-21
_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                       260.219
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GQ1
_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       4C9F
_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  GQ1  4-O-sulfo-alpha-D-glucose  PDB  ?  
2  GQ1  4-O-sulfo-D-glucose        PDB  ?  
3  GQ1  4-O-sulfo-glucose          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
GQ1  SA   SA    S  0  1  N  N  N  33.430  -20.608  42.391   2.473  -0.236   0.080  SA   GQ1   1  
GQ1  C1   C1    C  0  1  N  N  S  33.004  -25.415  40.362  -2.845  -0.113  -0.288  C1   GQ1   2  
GQ1  O1S  O1S   O  0  1  N  N  N  34.335  -19.451  42.563   3.475  -0.190   1.086  O1S  GQ1   3  
GQ1  C2   C2    C  0  1  N  N  R  31.879  -24.828  41.117  -1.962  -1.336  -0.548  C2   GQ1   4  
GQ1  O2S  O2S   O  0  1  N  N  N  32.505  -20.782  43.545   2.871   0.792  -0.970  O2S  GQ1   5  
GQ1  C3   C3    C  0  1  N  N  R  32.219  -23.509  41.745  -0.678  -1.214   0.277  C3   GQ1   6  
GQ1  O3S  O3S   O  0  1  N  N  N  32.605  -20.169  41.273   2.135  -1.421  -0.627  O3S  GQ1   7  
GQ1  C4   C4    C  0  1  N  N  S  33.636  -23.307  42.330   0.026   0.098  -0.086  C4   GQ1   8  
GQ1  C5   C5    C  0  1  N  N  R  34.659  -24.452  42.036  -0.934   1.266   0.156  C5   GQ1   9  
GQ1  C6   C6    C  0  1  N  N  N  35.067  -25.185  43.335  -0.260   2.575  -0.261  C6   GQ1  10  
GQ1  O1   O1    O  0  1  N  Y  N  33.084  -24.483  39.296  -3.217  -0.078   1.091  O1   GQ1  11  
GQ1  O2   O2    O  0  1  N  N  N  30.964  -24.471  40.122  -2.664  -2.521  -0.166  O2   GQ1  12  
GQ1  O3   O3    O  0  1  N  N  N  31.303  -23.471  42.828   0.185  -2.315  -0.015  O3   GQ1  13  
GQ1  O4   O4    O  0  1  N  N  N  34.145  -21.969  41.994   1.188   0.258   0.730  O4   GQ1  14  
GQ1  O5   O5    O  0  1  N  N  N  34.245  -25.492  41.101  -2.121   1.074  -0.617  O5   GQ1  15  
GQ1  O6   O6    O  0  1  N  N  N  36.378  -24.832  43.773  -1.109   3.675   0.073  O6   GQ1  16  
GQ1  H1   H1A   H  0  1  N  N  N  32.722  -26.410  39.987  -3.742  -0.174  -0.905  H1   GQ1  17  
GQ1  H2   H2A   H  0  1  N  N  N  31.466  -25.533  41.854  -1.712  -1.386  -1.607  H2   GQ1  18  
GQ1  H3   H3A   H  0  1  N  N  N  32.010  -22.698  41.032  -0.924  -1.214   1.339  H3   GQ1  19  
GQ1  H4   H4A   H  0  1  N  N  N  33.502  -23.316  43.422   0.316   0.077  -1.136  H4   GQ1  20  
GQ1  H5   H5A   H  0  1  N  N  N  35.566  -23.975  41.637  -1.192   1.311   1.214  H5   GQ1  21  
GQ1  H61  H6A   H  0  1  N  N  N  34.349  -24.926  44.127   0.690   2.677   0.264  H61  GQ1  22  
GQ1  H62  H6AA  H  0  1  N  N  N  35.036  -26.269  43.153  -0.082   2.566  -1.336  H62  GQ1  23  
GQ1  HO2  H2HA  H  0  1  N  Y  N  30.197  -24.079  40.523  -3.492  -2.660  -0.646  HO2  GQ1  24  
GQ1  HO3  H3HA  H  0  1  N  Y  N  31.421  -22.664  43.315  -0.200  -3.180   0.184  HO3  GQ1  25  
GQ1  HO6  HOWB  H  0  1  N  Y  N  36.584  -25.305  44.571  -0.744   4.539  -0.163  HO6  GQ1  26  
GQ1  HO1  HO1   H  0  1  N  Y  N  33.785  -24.735  38.707  -3.778   0.673   1.328  HO1  GQ1  27  
GQ1  HS2  HS2   H  0  1  N  N  N  31.619  -20.568  43.276   3.682   0.573  -1.447  HS2  GQ1  28  
#   #
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
GQ1  SA   O1S  DOUB  N  N   1  
GQ1  SA   O2S  SING  N  N   2  
GQ1  SA   O3S  DOUB  N  N   3  
GQ1  SA   O4   SING  N  N   4  
GQ1  C1   C2   SING  N  N   5  
GQ1  C1   O1   SING  N  N   6  
GQ1  C1   O5   SING  N  N   7  
GQ1  C2   C3   SING  N  N   8  
GQ1  C2   O2   SING  N  N   9  
GQ1  C3   C4   SING  N  N  10  
GQ1  C3   O3   SING  N  N  11  
GQ1  C4   C5   SING  N  N  12  
GQ1  C4   O4   SING  N  N  13  
GQ1  C5   C6   SING  N  N  14  
GQ1  C5   O5   SING  N  N  15  
GQ1  C6   O6   SING  N  N  16  
GQ1  C1   H1   SING  N  N  17  
GQ1  C2   H2   SING  N  N  18  
GQ1  C3   H3   SING  N  N  19  
GQ1  C4   H4   SING  N  N  20  
GQ1  C5   H5   SING  N  N  21  
GQ1  C6   H61  SING  N  N  22  
GQ1  C6   H62  SING  N  N  23  
GQ1  O2   HO2  SING  N  N  24  
GQ1  O3   HO3  SING  N  N  25  
GQ1  O6   HO6  SING  N  N  26  
GQ1  O1   HO1  SING  N  N  27  
GQ1  O2S  HS2  SING  N  N  28  
#   #
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
GQ1  SMILES            ACDLabs               12.01  "O=S(=O)(O)OC1C(OC(O)C(O)C1O)CO"  
GQ1  InChI             InChI                 1.03   "InChI=1S/C6H12O9S/c7-1-2-5(15-16(11,12)13)3(8)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3-,4-,5-,6+/m1/s1"  
GQ1  InChIKey          InChI                 1.03   LOTQRUGOUKUSEY-UKFBFLRUSA-N  
GQ1  SMILES_CANONICAL  CACTVS                3.385  "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[S](O)(=O)=O"  
GQ1  SMILES            CACTVS                3.385  "OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O[S](O)(=O)=O"  
GQ1  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)OS(=O)(=O)O)O"  
GQ1  SMILES            "OpenEye OEToolkits"  1.7.6  "C(C1C(C(C(C(O1)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
GQ1  "SYSTEMATIC NAME"                      ACDLabs               12.01  4-O-sulfo-alpha-D-glucopyranose  
GQ1  "SYSTEMATIC NAME"                      "OpenEye OEToolkits"  1.7.6  "[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl] hydrogen sulfate"  
GQ1  "CONDENSED IUPAC CARBOHYDRATE SYMBOL"  GMML                  1.0    DGlcp[4S]a  
GQ1  "COMMON NAME"                          GMML                  1.0    4-sulfo-a-D-glucopyranose  
GQ1  "IUPAC CARBOHYDRATE SYMBOL"            PDB-CARE              1.0    a-D-Glcp4SO3  
#
_pdbx_chem_comp_related.comp_id            GQ1
_pdbx_chem_comp_related.related_comp_id    GLC
_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  GQ1  C1   GLC  C1   "Carbohydrate core"  
 2  GQ1  C2   GLC  C2   "Carbohydrate core"  
 3  GQ1  C3   GLC  C3   "Carbohydrate core"  
 4  GQ1  C4   GLC  C4   "Carbohydrate core"  
 5  GQ1  C5   GLC  C5   "Carbohydrate core"  
 6  GQ1  C6   GLC  C6   "Carbohydrate core"  
 7  GQ1  O1   GLC  O1   "Carbohydrate core"  
 8  GQ1  O2   GLC  O2   "Carbohydrate core"  
 9  GQ1  O3   GLC  O3   "Carbohydrate core"  
10  GQ1  O4   GLC  O4   "Carbohydrate core"  
11  GQ1  O5   GLC  O5   "Carbohydrate core"  
12  GQ1  O6   GLC  O6   "Carbohydrate core"  
13  GQ1  H1   GLC  H1   "Carbohydrate core"  
14  GQ1  H2   GLC  H2   "Carbohydrate core"  
15  GQ1  HO2  GLC  HO2  "Carbohydrate core"  
16  GQ1  H3   GLC  H3   "Carbohydrate core"  
17  GQ1  HO3  GLC  HO3  "Carbohydrate core"  
18  GQ1  H4   GLC  H4   "Carbohydrate core"  
19  GQ1  H5   GLC  H5   "Carbohydrate core"  
20  GQ1  H61  GLC  H61  "Carbohydrate core"  
21  GQ1  H62  GLC  H62  "Carbohydrate core"  
22  GQ1  HO1  GLC  HO1  "Carbohydrate core"  
23  GQ1  HO6  GLC  HO6  "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
GQ1  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
GQ1  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
GQ1  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
GQ1  "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
GQ1  "Create component"          2014-02-21  EBI   
GQ1  "Initial release"           2014-10-15  RCSB  
GQ1  "Other modification"        2020-07-03  RCSB  
GQ1  "Modify parent residue"     2020-07-17  RCSB  
GQ1  "Modify synonyms"           2020-07-17  RCSB  
GQ1  "Modify linking type"       2020-07-17  RCSB  
GQ1  "Modify atom id"            2020-07-17  RCSB  
GQ1  "Modify component atom id"  2020-07-17  RCSB  
GQ1  "Modify leaving atom flag"  2020-07-17  RCSB  
##
