data_X6Y
#

_chem_comp.id                                   X6Y
_chem_comp.name                                 2-O-sulfo-alpha-L-fucopyranose
_chem_comp.type                                 "L-saccharide, alpha linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C6 H12 O8 S"
_chem_comp.mon_nstd_parent_comp_id              FUC
_chem_comp.pdbx_synonyms                        6-deoxy-2-O-sulfo-alpha-L-galactopyranose
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-12-01
_chem_comp.pdbx_modified_date                   2020-12-11
_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                       244.220
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    X6Y
_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       7KS6
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
X6Y  C5   C1   C  0  1  N  N  S  6.721  -10.131   3.236  -2.786   0.562   0.145  C5   X6Y   1  
X6Y  C6   C2   C  0  1  N  N  N  7.445   -9.871   4.567  -4.135   0.647  -0.573  C6   X6Y   2  
X6Y  C2   C3   C  0  1  N  N  S  4.424  -10.714   1.575   0.022  -0.103   0.092  C2   X6Y   3  
X6Y  C4   C4   C  0  1  N  N  S  6.354  -11.620   2.987  -2.339  -0.901   0.218  C4   X6Y   4  
X6Y  C3   C5   C  0  1  N  N  R  5.510  -11.763   1.696  -0.961  -0.972   0.883  C3   X6Y   5  
X6Y  C1   C6   C  0  1  N  N  R  4.867   -9.291   1.970  -0.517   1.329   0.024  C1   X6Y   6  
X6Y  O5   O1   O  0  1  N  N  N  5.553   -9.295   3.196  -1.814   1.321  -0.577  O5   X6Y   7  
X6Y  O4   O2   O  0  1  N  N  N  5.720  -12.246   4.101  -2.260  -1.443  -1.102  O4   X6Y   8  
X6Y  O1   O3   O  0  1  N  N  N  5.640   -8.754   0.974  -0.607   1.868   1.344  O1   X6Y   9  
X6Y  O3   O4   O  0  1  N  N  N  4.958  -13.075   1.482  -0.503  -2.326   0.890  O3   X6Y  10  
X6Y  S1   S1   S  0  1  N  N  N  2.069  -10.896   0.371   2.478  -0.055  -0.208  S1   X6Y  11  
X6Y  O6   O5   O  0  1  N  N  N  1.848  -12.224   0.942   3.639  -0.265   0.584  O6   X6Y  12  
X6Y  O7   O6   O  0  1  N  N  N  1.623   -9.790   1.222   2.571   1.369  -0.738  O7   X6Y  13  
X6Y  O8   O7   O  0  1  N  N  N  1.674  -10.771  -1.033   2.135  -0.874  -1.317  O8   X6Y  14  
X6Y  O2   O8   O  0  1  N  N  N  3.719  -10.739   0.330   1.293  -0.104   0.745  O2   X6Y  15  
X6Y  H5   H1   H  0  1  N  N  N  7.400   -9.824   2.427  -2.885   0.962   1.153  H5   X6Y  16  
X6Y  H61  H2   H  0  1  N  N  N  7.666   -8.798   4.661  -4.876   0.068  -0.023  H6   X6Y  17  
X6Y  H63  H3   H  0  1  N  N  N  6.802  -10.188   5.402  -4.453   1.689  -0.625  H8   X6Y  18  
X6Y  H62  H4   H  0  1  N  N  N  8.385  -10.442   4.591  -4.036   0.246  -1.582  H7   X6Y  19  
X6Y  H2   H5   H  0  1  N  N  N  3.683  -10.991   2.339   0.129  -0.500  -0.917  H2   X6Y  20  
X6Y  H4   H6   H  0  1  N  N  N  7.302  -12.146   2.799  -3.058  -1.473   0.804  H4   X6Y  21  
X6Y  H3   H7   H  0  1  N  N  N  6.206  -11.573   0.866  -1.031  -0.605   1.907  H3   X6Y  22  
X6Y  H1   H8   H  0  1  N  N  N  3.953   -8.690   2.081   0.157   1.943  -0.574  H1   X6Y  23  
X6Y  HO4  H9   H  0  1  N  N  N  6.261  -12.141   4.874  -3.098  -1.425  -1.585  HO4  X6Y  24  
X6Y  HO1  H10  H  0  1  N  N  N  5.911   -7.878   1.221  -0.942   2.774   1.377  HO1  X6Y  25  
X6Y  HO3  H11  H  0  1  N  N  N  5.646  -13.725   1.560  -1.078  -2.934   1.374  H9   X6Y  26  
X6Y  H10  H12  H  0  1  N  N  N  1.139   -9.162   0.698   3.299   1.511  -1.359  H10  X6Y  27  
#   #
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
X6Y  O8  S1   DOUB  N  N   1  
X6Y  O2  S1   SING  N  N   2  
X6Y  O2  C2   SING  N  N   3  
X6Y  S1  O6   DOUB  N  N   4  
X6Y  S1  O7   SING  N  N   5  
X6Y  O1  C1   SING  N  N   6  
X6Y  O3  C3   SING  N  N   7  
X6Y  C2  C3   SING  N  N   8  
X6Y  C2  C1   SING  N  N   9  
X6Y  C3  C4   SING  N  N  10  
X6Y  C1  O5   SING  N  N  11  
X6Y  C4  C5   SING  N  N  12  
X6Y  C4  O4   SING  N  N  13  
X6Y  O5  C5   SING  N  N  14  
X6Y  C5  C6   SING  N  N  15  
X6Y  C5  H5   SING  N  N  16  
X6Y  C6  H61  SING  N  N  17  
X6Y  C6  H63  SING  N  N  18  
X6Y  C6  H62  SING  N  N  19  
X6Y  C2  H2   SING  N  N  20  
X6Y  C4  H4   SING  N  N  21  
X6Y  C3  H3   SING  N  N  22  
X6Y  C1  H1   SING  N  N  23  
X6Y  O4  HO4  SING  N  N  24  
X6Y  O1  HO1  SING  N  N  25  
X6Y  O3  HO3  SING  N  N  26  
X6Y  O7  H10  SING  N  N  27  
#   #
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
X6Y  SMILES            ACDLabs               12.01  "C1(C)C(O)C(C(C(O1)O)OS(=O)(O)=O)O"  
X6Y  InChI             InChI                 1.03   "InChI=1S/C6H12O8S/c1-2-3(7)4(8)5(6(9)13-2)14-15(10,11)12/h2-9H,1H3,(H,10,11,12)/t2-,3+,4+,5-,6+/m0/s1"  
X6Y  InChIKey          InChI                 1.03   CRKVWMQHXZHLCV-SXUWKVJYSA-N  
X6Y  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H]1O[C@@H](O)[C@@H](O[S](O)(=O)=O)[C@H](O)[C@@H]1O"  
X6Y  SMILES            CACTVS                3.385  "C[CH]1O[CH](O)[CH](O[S](O)(=O)=O)[CH](O)[CH]1O"  
X6Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)OS(=O)(=O)O)O)O"  
X6Y  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1C(C(C(C(O1)O)OS(=O)(=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
X6Y  "SYSTEMATIC NAME"  ACDLabs               12.01  6-deoxy-2-O-sulfo-alpha-L-galactopyranose  
X6Y  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-methyl-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen sulfate"  
#   #
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
X6Y  "CARBOHYDRATE ISOMER"                  L         PDB  ?  
X6Y  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
X6Y  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
X6Y  "CARBOHYDRATE PRIMARY CARBONYL GROUP"  aldose    PDB  ?  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     X6Y
_pdbx_chem_comp_synonyms.name        6-deoxy-2-O-sulfo-alpha-L-galactopyranose
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
#
_pdbx_chem_comp_related.comp_id            X6Y
_pdbx_chem_comp_related.related_comp_id    FUC
_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  X6Y  C5   FUC  C5   "Carbohydrate core"  
 2  X6Y  C6   FUC  C6   "Carbohydrate core"  
 3  X6Y  C2   FUC  C2   "Carbohydrate core"  
 4  X6Y  C4   FUC  C4   "Carbohydrate core"  
 5  X6Y  C3   FUC  C3   "Carbohydrate core"  
 6  X6Y  C1   FUC  C1   "Carbohydrate core"  
 7  X6Y  O5   FUC  O5   "Carbohydrate core"  
 8  X6Y  O4   FUC  O4   "Carbohydrate core"  
 9  X6Y  O1   FUC  O1   "Carbohydrate core"  
10  X6Y  O3   FUC  O3   "Carbohydrate core"  
11  X6Y  O2   FUC  O2   "Carbohydrate core"  
12  X6Y  H5   FUC  H5   "Carbohydrate core"  
13  X6Y  H61  FUC  H61  "Carbohydrate core"  
14  X6Y  H63  FUC  H63  "Carbohydrate core"  
15  X6Y  H62  FUC  H62  "Carbohydrate core"  
16  X6Y  H2   FUC  H2   "Carbohydrate core"  
17  X6Y  H4   FUC  H4   "Carbohydrate core"  
18  X6Y  H3   FUC  H3   "Carbohydrate core"  
19  X6Y  H1   FUC  H1   "Carbohydrate core"  
20  X6Y  HO4  FUC  HO4  "Carbohydrate core"  
21  X6Y  HO1  FUC  HO1  "Carbohydrate core"  
22  X6Y  HO3  FUC  HO3  "Carbohydrate core"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
X6Y  "Create component"  2020-12-01  RCSB  
X6Y  "Initial release"   2020-12-16  RCSB  
##
