data_66O
#

_chem_comp.id                                   66O
_chem_comp.name                                 alpha-L-6-dexoy-gulopyranose
_chem_comp.type                                 "L-saccharide, alpha linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C6 H12 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "alpha-L-6-dexoy-gulose; L-6-dexoy-gulose; 6-dexoy-gulose; alpha-L-Fucopyranose; 6-deoxy-alpha-L-gulopyranose"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2016-02-04
_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                       164.156
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    66O
_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       5HWD
_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  66O  alpha-L-6-dexoy-gulose        PDB  ?  
2  66O  L-6-dexoy-gulose              PDB  ?  
3  66O  6-dexoy-gulose                PDB  ?  
4  66O  alpha-L-Fucopyranose          PDB  ?  
5  66O  6-deoxy-alpha-L-gulopyranose  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
66O  C1   C1   C  0  1  N  N  R  32.242  27.323  -1.541  -0.731   1.072   0.674  C1   66O   1  
66O  C2   C2   C  0  1  N  N  S  33.317  26.270  -1.279  -1.139  -0.402   0.744  C2   66O   2  
66O  C3   C3   C  0  1  N  N  S  34.318  27.129  -0.550  -0.491  -1.158  -0.420  C3   66O   3  
66O  C4   C4   C  0  1  N  N  S  33.935  27.585   0.846   1.028  -0.973  -0.353  C4   66O   4  
66O  C5   C5   C  0  1  N  N  S  32.750  28.520   0.593   1.352   0.523  -0.380  C5   66O   5  
66O  C6   C6   C  0  1  N  N  N  32.132  29.064   1.889   2.864   0.719  -0.253  C6   66O   6  
66O  O2   O2   O  0  1  N  N  N  33.854  25.654  -2.454  -2.561  -0.508   0.650  O2   66O   7  
66O  O3   O3   O  0  1  N  N  N  35.516  27.611  -1.161  -0.982  -0.642  -1.658  O3   66O   8  
66O  O4   O4   O  0  1  N  N  N  33.561  26.487   1.684   1.526  -1.548   0.857  O4   66O   9  
66O  O5   O5   O  0  1  N  N  N  31.791  27.814  -0.247   0.694   1.172   0.710  O5   66O  10  
66O  O1   O1   O  0  1  N  Y  N  32.740  28.426  -2.357  -1.218   1.645  -0.541  O1   66O  11  
66O  H1   H1   H  0  1  N  N  N  31.401  26.839  -2.060  -1.154   1.607   1.524  H1   66O  12  
66O  H2   H2   H  0  1  N  N  N  32.918  25.509  -0.592  -0.803  -0.829   1.688  H2   66O  13  
66O  H3   H3   H  0  1  N  N  N  34.837  26.244  -0.153  -0.733  -2.219  -0.344  H3   66O  14  
66O  H4   H4   H  0  1  N  N  N  34.764  28.155   1.291   1.493  -1.463  -1.208  H4   66O  15  
66O  H5   H5   H  0  1  N  N  N  33.131  29.383   0.027   1.008   0.953  -1.321  H5   66O  16  
66O  H61  H6   H  0  1  N  N  N  32.905  29.583   2.475   3.366   0.223  -1.083  H61  66O  17  
66O  H62  H7   H  0  1  N  N  N  31.324  29.768   1.642   3.096   1.784  -0.272  H62  66O  18  
66O  H63  H8   H  0  1  N  N  N  31.724  28.230   2.479   3.209   0.290   0.688  H63  66O  19  
66O  HO2  H9   H  0  1  N  Y  N  34.512  25.016  -2.205  -3.038  -0.047   1.354  HO2  66O  20  
66O  HO3  H10  H  0  1  N  Y  N  36.005  28.130  -0.534  -1.940  -0.721  -1.766  HO3  66O  21  
66O  HO4  H11  H  0  1  N  Y  N  33.329  26.811   2.546   2.483  -1.466   0.966  HO4  66O  22  
66O  HO1  H12  H  0  1  N  Y  N  32.044  29.057  -2.497  -0.996   2.579  -0.652  HO1  66O  23  
#   #
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
66O  O2  C2   SING  N  N   1  
66O  C1  C2   SING  N  N   2  
66O  C1  O5   SING  N  N   3  
66O  C2  C3   SING  N  N   4  
66O  O3  C3   SING  N  N   5  
66O  C3  C4   SING  N  N   6  
66O  O5  C5   SING  N  N   7  
66O  C5  C4   SING  N  N   8  
66O  C5  C6   SING  N  N   9  
66O  C4  O4   SING  N  N  10  
66O  C1  O1   SING  N  N  11  
66O  C1  H1   SING  N  N  12  
66O  C2  H2   SING  N  N  13  
66O  C3  H3   SING  N  N  14  
66O  C4  H4   SING  N  N  15  
66O  C5  H5   SING  N  N  16  
66O  C6  H61  SING  N  N  17  
66O  C6  H62  SING  N  N  18  
66O  C6  H63  SING  N  N  19  
66O  O2  HO2  SING  N  N  20  
66O  O3  HO3  SING  N  N  21  
66O  O4  HO4  SING  N  N  22  
66O  O1  HO1  SING  N  N  23  
#   #
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
66O  SMILES            ACDLabs               12.01  "C1(C(C(C(O)C(C)O1)O)O)O"  
66O  InChI             InChI                 1.03   "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4-,5-,6+/m0/s1"  
66O  InChIKey          InChI                 1.03   SHZGCJCMOBCMKK-BYIBVSMXSA-N  
66O  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O"  
66O  SMILES            CACTVS                3.385  "C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O"  
66O  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.4  "C[C@H]1[C@H](C([C@@H]([C@@H](O1)O)O)O)O"  
66O  SMILES            "OpenEye OEToolkits"  2.0.4  "CC1C(C(C(C(O1)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
66O  "SYSTEMATIC NAME"                      ACDLabs               12.01  6-deoxy-alpha-L-gulopyranose  
66O  "SYSTEMATIC NAME"                      "OpenEye OEToolkits"  2.0.4  "(2~{R},3~{S},5~{S},6~{S})-6-methyloxane-2,3,4,5-tetrol"  
66O  "CONDENSED IUPAC CARBOHYDRATE SYMBOL"  GMML                  1.0    LGulp6da  
66O  "COMMON NAME"                          GMML                  1.0    a-L-gulopyranose  
66O  "SNFG CARBOHYDRATE SYMBOL"             GMML                  1.0    6dGul  
#   #
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
66O  "CARBOHYDRATE ISOMER"                  L         PDB  ?  
66O  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
66O  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
66O  "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
66O  "Create component"          2016-02-04  RCSB  
66O  "Other modification"        2019-08-12  RCSB  
66O  "Other modification"        2019-12-19  RCSB  
66O  "Other modification"        2020-06-03  RCSB  
66O  "Other modification"        2020-06-10  RCSB  
66O  "Other modification"        2020-07-03  RCSB  
66O  "Modify atom id"            2020-07-17  RCSB  
66O  "Modify component atom id"  2020-07-17  RCSB  
66O  "Initial release"           2020-07-29  RCSB  
##
