data_U9J
#

_chem_comp.id                                   U9J
_chem_comp.name                                 "(2R,3R,4S,5S,6R)-6-(dihydroxymethyl)-3,4-dimethoxytetrahydro-2H-pyran-2,5-diol"
_chem_comp.type                                 "L-saccharide, alpha linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C8 H16 O7"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-05
_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                       224.208
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    U9J
_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       ?
_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
U9J  O4    O4    O  0  1  N  N  N  25.768   3.016  59.438   0.378   0.905   1.849  O4    U9J   1  
U9J  C4    C4    C  0  1  N  N  S  26.412   3.005  60.726   0.385  -0.326   1.123  C4    U9J   2  
U9J  C5    C5    C  0  1  N  N  R  26.954   1.517  61.053   1.173  -0.149  -0.178  C5    U9J   3  
U9J  O5    O5    O  0  1  N  N  N  25.948   0.761  61.760   0.527   0.831  -0.994  O5    U9J   4  
U9J  C6    C6    C  0  1  N  N  N  27.311   0.636  59.833   2.595   0.314   0.146  C6    U9J   5  
U9J  O6A   O6A   O  0  1  N  N  N  28.510   0.287  59.670   3.270  -0.706   0.885  O6A   U9J   6  
U9J  O6B   O6B   O  0  1  N  N  N  26.406   0.258  59.008   3.301   0.569  -1.069  O6B   U9J   7  
U9J  C3    C3    C  0  1  N  N  S  25.375   3.546  61.829  -1.054  -0.731   0.788  C3    U9J   8  
U9J  O3    O3    O  0  1  N  N  N  25.534   4.933  62.011  -1.052  -1.993   0.119  O3    U9J   9  
U9J  C3M   C3M   C  0  1  N  N  N  24.310   5.659  61.801  -2.227  -2.774   0.348  C3M   U9J  10  
U9J  C2    C2    C  0  1  N  N  R  25.568   2.848  63.197  -1.672   0.332  -0.125  C2    U9J  11  
U9J  O2    O2    O  0  1  N  N  N  24.647   3.359  64.131  -1.733   1.580   0.567  O2    U9J  12  
U9J  C2M   C2M   C  0  1  N  N  N  25.335   4.280  65.292  -2.819   2.417   0.163  C2M   U9J  13  
U9J  C1    C1    C  0  1  N  N  R  25.387   1.324  62.982  -0.805   0.484  -1.378  C1    U9J  14  
U9J  O1    O1    O  0  1  N  Y  N  25.929   0.614  64.108  -0.788  -0.750  -2.098  O1    U9J  15  
U9J  H4    H4    H  0  1  N  N  N  27.279   3.682  60.718   0.851  -1.104   1.728  H4    U9J  16  
U9J  H5    H5    H  0  1  N  N  N  27.851   1.621  61.681   1.212  -1.098  -0.711  H5    U9J  17  
U9J  H61   H61   H  0  1  N  N  N  27.488   1.539  59.230   2.553   1.226   0.741  H61   U9J  18  
U9J  H6O   H6O   H  0  1  N  N  N  28.581  -0.247  58.887   3.344  -1.548   0.416  H6O   U9J  19  
U9J  H65   H65   H  0  1  N  N  N  26.801  -0.272  58.325   4.212   0.866  -0.940  H65   U9J  20  
U9J  H3    H3    H  0  1  N  N  N  24.360   3.324  61.468  -1.635  -0.806   1.707  H3    U9J  21  
U9J  H681  H681  H  0  0  N  N  N  24.489   6.733  61.955  -2.148  -3.717  -0.194  H681  U9J  22  
U9J  H682  H682  H  0  0  N  N  N  23.955   5.490  60.773  -2.328  -2.975   1.414  H682  U9J  23  
U9J  H683  H683  H  0  0  N  N  N  23.549   5.308  62.514  -3.102  -2.226  -0.003  H683  U9J  24  
U9J  H4O   H4O   H  0  1  N  N  N  26.598   3.030  63.538  -2.678   0.025  -0.413  H4O   U9J  25  
U9J  H6B1  H6B1  H  0  0  N  N  N  24.558   4.642  65.982  -2.727   2.643  -0.899  H6B1  U9J  26  
U9J  H6B2  H6B2  H  0  0  N  N  N  26.069   3.679  65.849  -3.762   1.902   0.345  H6B2  U9J  27  
U9J  H6B3  H6B3  H  0  0  N  N  N  25.841   5.139  64.827  -2.795   3.345   0.735  H6B3  U9J  28  
U9J  H1O   H1O   H  0  1  N  N  N  24.303   1.141  62.962  -1.216   1.270  -2.012  H1O   U9J  29  
U9J  H6    H6    H  0  1  N  Y  N  25.451   3.891  59.249   1.248   1.175   2.172  H6    U9J  30  
U9J  HO1   HO1   H  0  1  N  Y  N  25.570   0.972  64.911  -0.255  -0.727  -2.905  HO1   U9J  31  
#   #
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
U9J  O4   C4    SING  N  N   1  
U9J  C4   C5    SING  N  N   2  
U9J  C4   C3    SING  N  N   3  
U9J  C4   H4    SING  N  N   4  
U9J  C5   O5    SING  N  N   5  
U9J  C5   C6    SING  N  N   6  
U9J  C5   H5    SING  N  N   7  
U9J  O5   C1    SING  N  N   8  
U9J  C6   O6A   SING  N  N   9  
U9J  C6   O6B   SING  N  N  10  
U9J  C6   H61   SING  N  N  11  
U9J  O6A  H6O   SING  N  N  12  
U9J  O6B  H65   SING  N  N  13  
U9J  C3   O3    SING  N  N  14  
U9J  C3   C2    SING  N  N  15  
U9J  C3   H3    SING  N  N  16  
U9J  O3   C3M   SING  N  N  17  
U9J  C3M  H681  SING  N  N  18  
U9J  C3M  H682  SING  N  N  19  
U9J  C3M  H683  SING  N  N  20  
U9J  C2   O2    SING  N  N  21  
U9J  C2   C1    SING  N  N  22  
U9J  C2   H4O   SING  N  N  23  
U9J  O2   C2M   SING  N  N  24  
U9J  C2M  H6B1  SING  N  N  25  
U9J  C2M  H6B2  SING  N  N  26  
U9J  C2M  H6B3  SING  N  N  27  
U9J  C1   O1    SING  N  N  28  
U9J  C1   H1O   SING  N  N  29  
U9J  O4   H6    SING  N  N  30  
U9J  O1   HO1   SING  N  N  31  
#   #
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
U9J  SMILES            ACDLabs               12.01  "OC1C(OC(C(C1OC)OC)O)C(O)O"  
U9J  InChI             InChI                 1.03   "InChI=1S/C8H16O7/c1-13-4-3(9)5(7(10)11)15-8(12)6(4)14-2/h3-12H,1-2H3/t3-,4-,5+,6+,8+/m0/s1"  
U9J  InChIKey          InChI                 1.03   ABSMSNIBELWCOB-XLIHNKEPSA-N  
U9J  SMILES_CANONICAL  CACTVS                3.385  "CO[C@H]1[C@H](O)O[C@@H](C(O)O)[C@@H](O)[C@@H]1OC"  
U9J  SMILES            CACTVS                3.385  "CO[CH]1[CH](O)O[CH](C(O)O)[CH](O)[CH]1OC"  
U9J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CO[C@H]1[C@@H]([C@@H](O[C@H]([C@@H]1OC)O)C(O)O)O"  
U9J  SMILES            "OpenEye OEToolkits"  2.0.7  "COC1C(C(OC(C1OC)O)C(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
U9J  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2R,3R,4S,5S,6R)-6-(dihydroxymethyl)-3,4-dimethoxytetrahydro-2H-pyran-2,5-diol (non-preferred name)"  
U9J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[bis(oxidanyl)methyl]-3,4-dimethoxy-oxane-2,5-diol"  
#   #
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
U9J  "CARBOHYDRATE ISOMER"                  L         PDB  ?  
U9J  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
U9J  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
U9J  "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
U9J  "Create component"          2020-05-05  RCSB  
U9J  "Modify component atom id"  2020-07-17  RCSB  
U9J  "Initial release"           2020-07-29  RCSB  
##
