data_3DO
#

_chem_comp.id                                   3DO
_chem_comp.name                                 3-deoxy-beta-D-glucopyranose
_chem_comp.type                                 "D-saccharide, beta linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C6 H12 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "3-deoxy-beta-D-ribo-hexopyranose; 3-deoxy-beta-D-glucose; 3-deoxy-D-glucose; 3-deoxy-glucose"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2013-11-26
_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                    3DO
_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       3WLJ
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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  3DO  3-deoxy-beta-D-ribo-hexopyranose  PDB  ?  
2  3DO  3-deoxy-beta-D-glucose            PDB  ?  
3  3DO  3-deoxy-D-glucose                 PDB  ?  
4  3DO  3-deoxy-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
3DO  C2   C2   C  0  1  N  N  R  25.522  32.178  32.476   1.737   0.390  -0.287  C2   3DO   1  
3DO  C3   C3   C  0  1  N  N  N  25.431  30.661  32.319   0.846   1.558   0.146  C3   3DO   2  
3DO  C4   C4   C  0  1  N  N  S  25.228  29.789  33.539  -0.584   1.301  -0.339  C4   3DO   3  
3DO  C5   C5   C  0  1  N  N  R  25.380  30.537  34.856  -1.071  -0.039   0.219  C5   3DO   4  
3DO  C6   C6   C  0  1  N  N  N  25.907  29.578  35.892  -2.477  -0.332  -0.310  C6   3DO   5  
3DO  O1   O1   O  0  1  N  Y  N  26.531  33.815  33.923   1.956  -2.016  -0.177  O1   3DO   6  
3DO  O6   O6   O  0  1  N  N  N  24.915  28.555  36.029  -2.977  -1.523   0.301  O6   3DO   7  
3DO  O5   O5   O  0  1  N  N  N  26.259  31.651  34.717  -0.181  -1.077  -0.195  O5   3DO   8  
3DO  O4   O4   O  0  1  N  N  N  23.902  29.292  33.445  -1.440   2.349   0.121  O4   3DO   9  
3DO  O2   O2   O  0  1  N  N  N  24.408  32.761  31.800   3.059   0.583   0.221  O2   3DO  10  
3DO  C1   C1   C  0  1  N  N  R  25.664  32.675  33.917   1.161  -0.915   0.269  C1   3DO  11  
3DO  H2   H1   H  0  1  N  N  N  26.434  32.492  31.948   1.769   0.339  -1.375  H2   3DO  12  
3DO  H3   H2   H  0  1  N  N  N  24.588  30.461  31.641   0.853   1.639   1.233  H3   3DO  13  
3DO  H3A  H3   H  0  1  N  N  N  26.368  30.333  31.846   1.219   2.483  -0.293  H3A  3DO  14  
3DO  H4   H4   H  0  1  N  N  N  25.951  28.960  33.513  -0.600   1.269  -1.428  H4   3DO  15  
3DO  H5   H5   H  0  1  N  N  N  24.386  30.886  35.174  -1.094   0.007   1.308  H5   3DO  16  
3DO  H61  H6   H  0  1  N  N  N  26.861  29.143  35.559  -3.136   0.503  -0.071  H61  3DO  17  
3DO  H62  H7   H  0  1  N  N  N  26.056  30.096  36.851  -2.438  -0.466  -1.390  H62  3DO  18  
3DO  HO1  H8   H  0  1  N  Y  N  26.628  34.135  34.812   1.648  -2.876   0.138  HO1  3DO  19  
3DO  HO6  H9   H  0  1  N  N  N  25.201  27.920  36.676  -3.866  -1.769   0.012  HO6  3DO  20  
3DO  HO4  H10  H  0  1  N  Y  N  23.719  28.734  34.192  -1.187   3.228  -0.191  HO4  3DO  21  
3DO  HO2  H11  H  0  1  N  Y  N  24.445  33.706  31.885   3.677  -0.124  -0.012  HO2  3DO  22  
3DO  H1   H12  H  0  1  N  N  N  24.671  32.943  34.307   1.167  -0.880   1.359  H1   3DO  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
3DO  O2  C2   SING  N  N   1  
3DO  C3  C2   SING  N  N   2  
3DO  C3  C4   SING  N  N   3  
3DO  C2  C1   SING  N  N   4  
3DO  O4  C4   SING  N  N   5  
3DO  C4  C5   SING  N  N   6  
3DO  C1  O1   SING  N  N   7  
3DO  C1  O5   SING  N  N   8  
3DO  O5  C5   SING  N  N   9  
3DO  C5  C6   SING  N  N  10  
3DO  C6  O6   SING  N  N  11  
3DO  C2  H2   SING  N  N  12  
3DO  C3  H3   SING  N  N  13  
3DO  C3  H3A  SING  N  N  14  
3DO  C4  H4   SING  N  N  15  
3DO  C5  H5   SING  N  N  16  
3DO  C6  H61  SING  N  N  17  
3DO  C6  H62  SING  N  N  18  
3DO  O1  HO1  SING  N  N  19  
3DO  O6  HO6  SING  N  N  20  
3DO  O4  HO4  SING  N  N  21  
3DO  O2  HO2  SING  N  N  22  
3DO  C1  H1   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
3DO  SMILES            ACDLabs               12.01  "OC1C(OC(O)C(O)C1)CO"  
3DO  InChI             InChI                 1.03   "InChI=1S/C6H12O5/c7-2-5-3(8)1-4(9)6(10)11-5/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1"  
3DO  InChIKey          InChI                 1.03   RJDIFQMDPPUATQ-SLPGGIOYSA-N  
3DO  SMILES_CANONICAL  CACTVS                3.385  "OC[C@H]1O[C@@H](O)[C@H](O)C[C@@H]1O"  
3DO  SMILES            CACTVS                3.385  "OC[CH]1O[CH](O)[CH](O)C[CH]1O"  
3DO  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "C1[C@@H]([C@H](O[C@H]([C@@H]1O)O)CO)O"  
3DO  SMILES            "OpenEye OEToolkits"  1.7.6  "C1C(C(OC(C1O)O)CO)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
3DO  "SYSTEMATIC NAME"                      ACDLabs               12.01  3-deoxy-beta-D-ribo-hexopyranose  
3DO  "SYSTEMATIC NAME"                      "OpenEye OEToolkits"  1.7.6  "(2R,3R,5S,6R)-6-(hydroxymethyl)oxane-2,3,5-triol"  
3DO  "CONDENSED IUPAC CARBOHYDRATE SYMBOL"  GMML                  1.0    DGlcp[3H]b  
3DO  "COMMON NAME"                          GMML                  1.0    3-deoxy-b-D-glucopyranose  
3DO  "IUPAC CARBOHYDRATE SYMBOL"            PDB-CARE              1.0    a-D-3-deoxy-Glcp  
#   #
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
3DO  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
3DO  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
3DO  "CARBOHYDRATE ANOMER"                  beta      PDB  ?  
3DO  "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
3DO  "Create component"          2013-11-26  PDBJ  
3DO  "Initial release"           2015-03-25  RCSB  
3DO  "Other modification"        2020-07-03  RCSB  
3DO  "Modify name"               2020-07-17  RCSB  
3DO  "Modify synonyms"           2020-07-17  RCSB  
3DO  "Modify linking type"       2020-07-17  RCSB  
3DO  "Modify atom id"            2020-07-17  RCSB  
3DO  "Modify component atom id"  2020-07-17  RCSB  
3DO  "Modify leaving atom flag"  2020-07-17  RCSB  
##
