data_SGA
#

_chem_comp.id                                   SGA
_chem_comp.name                                 3-O-sulfo-beta-D-galactopyranose
_chem_comp.type                                 "D-saccharide, beta linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C6 H12 O9 S"
_chem_comp.mon_nstd_parent_comp_id              GAL
_chem_comp.pdbx_synonyms                        "O3-SULFONYLGALACTOSE; 3-O-sulfo-beta-D-galactose; 3-O-sulfo-D-galactose; 3-O-sulfo-galactose"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    1999-07-08
_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                    SGA
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1BRR
_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  SGA  O3-SULFONYLGALACTOSE        PDB  ?  
2  SGA  3-O-sulfo-beta-D-galactose  PDB  ?  
3  SGA  3-O-sulfo-D-galactose       PDB  ?  
4  SGA  3-O-sulfo-galactose         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
SGA  C1    C1    C  0  1  N  N  R   2.898   6.323  4.677  -1.514  -0.312   1.751  C1    SGA   1  
SGA  C2    C2    C  0  1  N  N  R   1.920   6.975  5.666  -1.507   0.390   0.392  C2    SGA   2  
SGA  C3    C3    C  0  1  N  N  S   0.448   6.637  5.389  -0.224   0.014  -0.358  C3    SGA   3  
SGA  C4    C4    C  0  1  N  N  S   0.126   6.737  3.896   0.977   0.323   0.542  C4    SGA   4  
SGA  C5    C5    C  0  1  N  N  R   1.144   5.981  3.061   0.782  -0.376   1.889  C5    SGA   5  
SGA  C6    C6    C  0  1  N  N  N   0.896   6.184  1.577   1.993  -0.103   2.784  C6    SGA   6  
SGA  O1    O1    O  0  1  N  Y  N   4.176   6.878  4.874  -2.722   0.007   2.444  O1    SGA   7  
SGA  O2    O2    O  0  1  N  N  N   2.253   6.556  6.984  -2.645  -0.023  -0.366  O2    SGA   8  
SGA  O3    O3    O  0  1  N  N  N  -0.416   7.519  6.123  -0.132   0.777  -1.562  O3    SGA   9  
SGA  O4    O4    O  0  1  N  N  N   0.129   8.095  3.489   1.075   1.734   0.742  O4    SGA  10  
SGA  O5    O5    O  0  1  N  N  N   2.459   6.490  3.331  -0.395   0.117   2.524  O5    SGA  11  
SGA  O6    O6    O  0  1  N  N  N   1.394   7.442  1.143   1.814  -0.759   4.041  O6    SGA  12  
SGA  S     S     S  0  1  N  N  N   0.079   8.987  6.267   0.466  -0.139  -2.619  S     SGA  13  
SGA  O1S   O1S   O  0  1  N  N  N   0.363   9.263  7.680   0.650   0.669  -3.773  O1S   SGA  14  
SGA  O2S   O2S   O  0  1  N  N  N  -1.022   9.866  5.856   1.487  -0.874  -1.959  O2S   SGA  15  
SGA  O3S   O3S   O  0  1  N  N  N   1.230   9.482  5.485  -0.599  -1.158  -2.994  O3S   SGA  16  
SGA  H1    H1    H  0  1  N  N  N   2.940   5.224  4.865  -1.458  -1.391   1.601  H1    SGA  17  
SGA  H2    H2    H  0  1  N  N  N   2.023   8.078  5.545  -1.540   1.470   0.540  H2    SGA  18  
SGA  H3    H3    H  0  1  N  N  N   0.276   5.586  5.720  -0.239  -1.048  -0.598  H3    SGA  19  
SGA  H4    H4    H  0  1  N  N  N  -0.881   6.286  3.738   1.889  -0.042   0.071  H4    SGA  20  
SGA  H5    H5    H  0  1  N  N  N   1.054   4.901  3.323   0.684  -1.450   1.729  H5    SGA  21  
SGA  H61   H61   H  0  1  N  N  N   1.314   5.345  0.972   2.092   0.969   2.944  H61   SGA  22  
SGA  H62   H62   H  0  1  N  N  N  -0.181   6.057  1.319   2.894  -0.483   2.301  H62   SGA  23  
SGA  HO1   HO1   H  0  1  N  Y  N   4.780   6.474  4.262  -2.690  -0.457   3.291  HO1   SGA  24  
SGA  HO2   HO2   H  0  1  N  Y  N   1.648   6.959  7.595  -3.427   0.226   0.144  HO2   SGA  25  
SGA  HO4   HO4   H  0  1  N  Y  N  -0.070   8.157  2.562   1.841   1.883   1.313  HO4   SGA  26  
SGA  HO6   HO6   H  0  1  N  Y  N   1.238   7.569  0.214   2.598  -0.562   4.573  HO6   SGA  27  
SGA  HOS3  HOS3  H  0  0  N  N  N   1.532  10.378  5.572  -0.210  -1.735  -3.665  HOS3  SGA  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
SGA  C1   C2    SING  N  N   1  
SGA  C1   O1    SING  N  N   2  
SGA  C1   O5    SING  N  N   3  
SGA  C1   H1    SING  N  N   4  
SGA  C2   C3    SING  N  N   5  
SGA  C2   O2    SING  N  N   6  
SGA  C2   H2    SING  N  N   7  
SGA  C3   C4    SING  N  N   8  
SGA  C3   O3    SING  N  N   9  
SGA  C3   H3    SING  N  N  10  
SGA  C4   C5    SING  N  N  11  
SGA  C4   O4    SING  N  N  12  
SGA  C4   H4    SING  N  N  13  
SGA  C5   C6    SING  N  N  14  
SGA  C5   O5    SING  N  N  15  
SGA  C5   H5    SING  N  N  16  
SGA  C6   O6    SING  N  N  17  
SGA  C6   H61   SING  N  N  18  
SGA  C6   H62   SING  N  N  19  
SGA  O1   HO1   SING  N  N  20  
SGA  O2   HO2   SING  N  N  21  
SGA  O3   S     SING  N  N  22  
SGA  O4   HO4   SING  N  N  23  
SGA  O6   HO6   SING  N  N  24  
SGA  S    O1S   DOUB  N  N  25  
SGA  S    O2S   DOUB  N  N  26  
SGA  S    O3S   SING  N  N  27  
SGA  O3S  HOS3  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
SGA  SMILES            ACDLabs               10.04  "O=S(=O)(OC1C(O)C(OC(O)C1O)CO)O"  
SGA  SMILES_CANONICAL  CACTVS                3.341  "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[S](O)(=O)=O)[C@H]1O"  
SGA  SMILES            CACTVS                3.341  "OC[CH]1O[CH](O)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O"  
SGA  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)OS(=O)(=O)O)O)O"  
SGA  SMILES            "OpenEye OEToolkits"  1.5.0  "C(C1C(C(C(C(O1)O)O)OS(=O)(=O)O)O)O"  
SGA  InChI             InChI                 1.03   "InChI=1S/C6H12O9S/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3+,4-,5+,6-/m1/s1"  
SGA  InChIKey          InChI                 1.03   HHRMGTRTCHNCRO-FDROIEKHSA-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
SGA  "SYSTEMATIC NAME"                      ACDLabs               10.04  3-O-sulfo-beta-D-galactopyranose  
SGA  "SYSTEMATIC NAME"                      "OpenEye OEToolkits"  1.5.0  "[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate"  
SGA  "CONDENSED IUPAC CARBOHYDRATE SYMBOL"  GMML                  1.0    DGalp[3S]b  
SGA  "COMMON NAME"                          GMML                  1.0    3-sulfo-b-D-galactopyranose  
SGA  "IUPAC CARBOHYDRATE SYMBOL"            PDB-CARE              1.0    b-D-Galp3SO3  
#
_pdbx_chem_comp_related.comp_id            SGA
_pdbx_chem_comp_related.related_comp_id    GAL
_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  SGA  C1   GAL  C1   "Carbohydrate core"  
 2  SGA  C2   GAL  C2   "Carbohydrate core"  
 3  SGA  C3   GAL  C3   "Carbohydrate core"  
 4  SGA  C4   GAL  C4   "Carbohydrate core"  
 5  SGA  C5   GAL  C5   "Carbohydrate core"  
 6  SGA  C6   GAL  C6   "Carbohydrate core"  
 7  SGA  O1   GAL  O1   "Carbohydrate core"  
 8  SGA  O2   GAL  O2   "Carbohydrate core"  
 9  SGA  O3   GAL  O3   "Carbohydrate core"  
10  SGA  O4   GAL  O4   "Carbohydrate core"  
11  SGA  O5   GAL  O5   "Carbohydrate core"  
12  SGA  O6   GAL  O6   "Carbohydrate core"  
13  SGA  H1   GAL  H1   "Carbohydrate core"  
14  SGA  H2   GAL  H2   "Carbohydrate core"  
15  SGA  H3   GAL  H3   "Carbohydrate core"  
16  SGA  H4   GAL  H4   "Carbohydrate core"  
17  SGA  H5   GAL  H5   "Carbohydrate core"  
18  SGA  H61  GAL  H61  "Carbohydrate core"  
19  SGA  H62  GAL  H62  "Carbohydrate core"  
20  SGA  HO1  GAL  HO1  "Carbohydrate core"  
21  SGA  HO2  GAL  HO2  "Carbohydrate core"  
22  SGA  HO4  GAL  HO4  "Carbohydrate core"  
23  SGA  HO6  GAL  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
SGA  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
SGA  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
SGA  "CARBOHYDRATE ANOMER"                  beta      PDB  ?  
SGA  "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
SGA  "Create component"          1999-07-08  RCSB  
SGA  "Modify descriptor"         2011-06-04  RCSB  
SGA  "Other modification"        2020-07-03  RCSB  
SGA  "Modify parent residue"     2020-07-17  RCSB  
SGA  "Modify name"               2020-07-17  RCSB  
SGA  "Modify synonyms"           2020-07-17  RCSB  
SGA  "Modify linking type"       2020-07-17  RCSB  
SGA  "Modify leaving atom flag"  2020-07-17  RCSB  
##
