data_8PK
#

_chem_comp.id                                   8PK
_chem_comp.name                                 "4-O-[(1R)-1-hydroxyethyl]-2-O-methyl-alpha-L-fucopyranose"
_chem_comp.type                                 "L-saccharide, alpha linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C9 H18 O6"
_chem_comp.mon_nstd_parent_comp_id              FUC
_chem_comp.pdbx_synonyms                        
;2-O-methyl, 4-O-Acetyl-alpha-L-fucosepyranose; 6-deoxy-4-O-[(1R)-1-hydroxyethyl]-2-O-methyl-alpha-L-galactopyranose;
4-O-[(1R)-1-hydroxyethyl]-2-O-methyl-alpha-L-fucose; 4-O-[(1R)-1-hydroxyethyl]-2-O-methyl-L-fucose;
4-O-[(1R)-1-hydroxyethyl]-2-O-methyl-fucose
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-02-18
_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                       222.236
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    8PK
_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       5MUI
_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  8PK  "2-O-methyl, 4-O-Acetyl-alpha-L-fucosepyranose"                         PDB  ?  
2  8PK  "6-deoxy-4-O-[(1R)-1-hydroxyethyl]-2-O-methyl-alpha-L-galactopyranose"  PDB  ?  
3  8PK  "4-O-[(1R)-1-hydroxyethyl]-2-O-methyl-alpha-L-fucose"                   PDB  ?  
4  8PK  "4-O-[(1R)-1-hydroxyethyl]-2-O-methyl-L-fucose"                         PDB  ?  
5  8PK  "4-O-[(1R)-1-hydroxyethyl]-2-O-methyl-fucose"                           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
8PK  O9   O9   O  0  1  N  N  N  22.939  -18.575  -14.166   3.578   0.080   0.463  O9   8PK   1  
8PK  C8   C8   C  0  1  N  N  R  21.566  -18.285  -14.401   2.549   0.944  -0.023  C8   8PK   2  
8PK  C10  C10  C  0  1  N  N  N  20.805  -19.597  -14.592   3.075   1.743  -1.217  C10  8PK   3  
8PK  O4   O4   O  0  1  N  N  N  21.030  -17.520  -13.309   1.424   0.163  -0.431  O4   8PK   4  
8PK  C4   C4   C  0  1  N  N  S  21.666  -16.245  -13.057   0.706  -0.432   0.652  C4   8PK   5  
8PK  C5   C5   C  0  1  N  N  S  21.593  -15.958  -11.557   0.207  -1.818   0.234  C5   8PK   6  
8PK  C6   C6   C  0  1  N  N  N  22.078  -17.167  -10.761   1.397  -2.683  -0.187  C6   8PK   7  
8PK  O5   O5   O  0  1  N  N  N  20.252  -15.652  -11.123  -0.698  -1.686  -0.863  O5   8PK   8  
8PK  C3   C3   C  0  1  N  N  R  21.008  -15.112  -13.847  -0.495   0.447   1.014  C3   8PK   9  
8PK  O3   O3   O  0  1  N  N  N  21.049  -15.375  -15.253  -0.044   1.764   1.335  O3   8PK  10  
8PK  C2   C2   C  0  1  N  N  S  19.564  -14.927  -13.369  -1.448   0.508  -0.183  C2   8PK  11  
8PK  O2   O2   O  0  1  N  N  N  18.891  -13.883  -14.124  -2.608   1.266   0.169  O2   8PK  12  
8PK  C7   C7   C  0  1  N  N  N  18.051  -14.355  -15.188  -3.207   1.955  -0.931  C7   8PK  13  
8PK  C1   C1   C  0  1  N  N  R  19.571  -14.631  -11.852  -1.864  -0.914  -0.568  C1   8PK  14  
8PK  O1   O1   O  0  1  N  Y  N  20.207  -13.373  -11.576  -2.571  -1.515   0.519  O1   8PK  15  
8PK  H1A  H1   H  0  1  N  N  N  23.419  -17.764  -14.046   3.842  -0.608  -0.164  H1A  8PK  16  
8PK  H2A  H2   H  0  1  N  N  N  21.472  -17.702  -15.329   2.247   1.630   0.768  H2A  8PK  17  
8PK  H3A  H3   H  0  1  N  N  N  19.742  -19.382  -14.774   3.377   1.057  -2.009  H3A  8PK  18  
8PK  H4A  H4   H  0  1  N  N  N  21.222  -20.141  -15.453   2.290   2.402  -1.588  H4A  8PK  19  
8PK  H5A  H5   H  0  1  N  N  N  20.904  -20.213  -13.686   3.933   2.339  -0.906  H5A  8PK  20  
8PK  H4   H6   H  0  1  N  N  N  22.725  -16.300  -13.348   1.364  -0.527   1.516  H4   8PK  21  
8PK  H5   H7   H  0  1  N  N  N  22.254  -15.108  -11.334  -0.305  -2.288   1.074  H5   8PK  22  
8PK  H61  H8   H  0  1  N  N  N  22.020  -16.946   -9.685   2.132  -2.707   0.618  H61  8PK  23  
8PK  H62  H9   H  0  1  N  N  N  21.444  -18.036  -10.991   1.053  -3.696  -0.396  H62  8PK  24  
8PK  H63  H10  H  0  1  N  N  N  23.120  -17.391  -11.033   1.853  -2.262  -1.083  H63  8PK  25  
8PK  H3   H11  H  0  1  N  N  N  21.558  -14.184  -13.634  -1.014   0.019   1.872  H3   8PK  26  
8PK  HO3  H12  H  0  1  N  Y  N  21.951  -15.486  -15.529  -0.754   2.377   1.568  HO3  8PK  27  
8PK  H2   H13  H  0  1  N  N  N  19.032  -15.878  -13.523  -0.944   0.982  -1.026  H2   8PK  28  
8PK  H14  H14  H  0  1  N  N  N  17.588  -13.498  -15.698  -2.486   2.651  -1.360  H14  8PK  29  
8PK  H15  H15  H  0  1  N  N  N  18.657  -14.926  -15.907  -3.511   1.234  -1.689  H15  8PK  30  
8PK  H16  H16  H  0  1  N  N  N  17.265  -15.004  -14.774  -4.080   2.507  -0.582  H16  8PK  31  
8PK  H1   H17  H  0  1  N  N  N  18.524  -14.585  -11.517  -2.509  -0.879  -1.446  H1   8PK  32  
8PK  HO1  H18  H  0  1  N  Y  N  20.200  -13.213  -10.640  -2.866  -2.419   0.344  HO1  8PK  33  
#   #
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
8PK  O3   C3   SING  N  N   1  
8PK  C7   O2   SING  N  N   2  
8PK  C10  C8   SING  N  N   3  
8PK  C8   O9   SING  N  N   4  
8PK  C8   O4   SING  N  N   5  
8PK  O2   C2   SING  N  N   6  
8PK  C3   C2   SING  N  N   7  
8PK  C3   C4   SING  N  N   8  
8PK  C2   C1   SING  N  N   9  
8PK  O4   C4   SING  N  N  10  
8PK  C4   C5   SING  N  N  11  
8PK  C1   O1   SING  N  N  12  
8PK  C1   O5   SING  N  N  13  
8PK  C5   O5   SING  N  N  14  
8PK  C5   C6   SING  N  N  15  
8PK  O9   H1A  SING  N  N  16  
8PK  C8   H2A  SING  N  N  17  
8PK  C10  H3A  SING  N  N  18  
8PK  C10  H4A  SING  N  N  19  
8PK  C10  H5A  SING  N  N  20  
8PK  C4   H4   SING  N  N  21  
8PK  C5   H5   SING  N  N  22  
8PK  C6   H61  SING  N  N  23  
8PK  C6   H62  SING  N  N  24  
8PK  C6   H63  SING  N  N  25  
8PK  C3   H3   SING  N  N  26  
8PK  O3   HO3  SING  N  N  27  
8PK  C2   H2   SING  N  N  28  
8PK  C7   H14  SING  N  N  29  
8PK  C7   H15  SING  N  N  30  
8PK  C7   H16  SING  N  N  31  
8PK  C1   H1   SING  N  N  32  
8PK  O1   HO1  SING  N  N  33  
#   #
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
8PK  InChI             InChI                 1.03   "InChI=1S/C9H18O6/c1-4-7(15-5(2)10)6(11)8(13-3)9(12)14-4/h4-12H,1-3H3/t4-,5+,6+,7+,8-,9+/m0/s1"  
8PK  InChIKey          InChI                 1.03   MOOIWRPNHMPYOB-BARZSYDPSA-N  
8PK  SMILES_CANONICAL  CACTVS                3.385  "CO[C@@H]1[C@H](O)O[C@@H](C)[C@@H](O[C@H](C)O)[C@H]1O"  
8PK  SMILES            CACTVS                3.385  "CO[CH]1[CH](O)O[CH](C)[CH](O[CH](C)O)[CH]1O"  
8PK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)OC)O)O[C@H](C)O"  
8PK  SMILES            "OpenEye OEToolkits"  2.0.6  "CC1C(C(C(C(O1)O)OC)O)OC(C)O"  
#
_pdbx_chem_comp_identifier.comp_id          8PK
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "(2~{R},3~{S},4~{R},5~{S},6~{S})-3-methoxy-6-methyl-5-[(1~{R})-1-oxidanylethoxy]oxane-2,4-diol"
#
_pdbx_chem_comp_related.comp_id            8PK
_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  8PK  C1   FUC  C1   "Carbohydrate core"  
 2  8PK  C2   FUC  C2   "Carbohydrate core"  
 3  8PK  C3   FUC  C3   "Carbohydrate core"  
 4  8PK  C4   FUC  C4   "Carbohydrate core"  
 5  8PK  C5   FUC  C5   "Carbohydrate core"  
 6  8PK  C6   FUC  C6   "Carbohydrate core"  
 7  8PK  O1   FUC  O1   "Carbohydrate core"  
 8  8PK  O2   FUC  O2   "Carbohydrate core"  
 9  8PK  O3   FUC  O3   "Carbohydrate core"  
10  8PK  O4   FUC  O4   "Carbohydrate core"  
11  8PK  O5   FUC  O5   "Carbohydrate core"  
12  8PK  H63  FUC  H63  "Carbohydrate core"  
13  8PK  H3   FUC  H3   "Carbohydrate core"  
14  8PK  HO3  FUC  HO3  "Carbohydrate core"  
15  8PK  H2   FUC  H2   "Carbohydrate core"  
16  8PK  H1   FUC  H1   "Carbohydrate core"  
17  8PK  HO1  FUC  HO1  "Carbohydrate core"  
18  8PK  H4   FUC  H4   "Carbohydrate core"  
19  8PK  H5   FUC  H5   "Carbohydrate core"  
20  8PK  H61  FUC  H61  "Carbohydrate core"  
21  8PK  H62  FUC  H62  "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
8PK  "CARBOHYDRATE ISOMER"                  L         PDB  ?  
8PK  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
8PK  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
8PK  "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
8PK  "Create component"          2017-02-18  EBI   
8PK  "Initial release"           2017-03-22  RCSB  
8PK  "Other modification"        2020-07-03  RCSB  
8PK  "Modify parent residue"     2020-07-17  RCSB  
8PK  "Modify name"               2020-07-17  RCSB  
8PK  "Modify synonyms"           2020-07-17  RCSB  
8PK  "Modify internal type"      2020-07-17  RCSB  
8PK  "Modify linking type"       2020-07-17  RCSB  
8PK  "Modify atom id"            2020-07-17  RCSB  
8PK  "Modify component atom id"  2020-07-17  RCSB  
8PK  "Modify leaving atom flag"  2020-07-17  RCSB  
##
