data_UKQ
#

_chem_comp.id                                   UKQ
_chem_comp.name                                 "(1R,6S)-5beta-(Hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2beta,3beta,4alpha-triol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H12 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(1~{R},2~{S},3~{S},4~{R},5~{R},6~{S})-5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol; epi-manno-cyclophellitol"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-28
_chem_comp.pdbx_modified_date                   2021-04-23
_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                       176.167
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UKQ
_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       7NL5
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
UKQ  C7   C1   C  0  1  N  N  S  17.392  2.983  19.677   0.176  -1.759   0.035  C7   UKQ   1  
UKQ  O1   O1   O  0  1  N  N  N  18.226  2.630  18.556  -0.706  -2.139  -1.034  O1   UKQ   2  
UKQ  C1   C2   C  0  1  N  N  S  17.134  1.759  18.836  -1.330  -1.563   0.105  C1   UKQ   3  
UKQ  C5   C3   C  0  1  N  N  R  16.484  4.162  19.349   1.095  -0.580  -0.244  C5   UKQ   4  
UKQ  C6   C4   C  0  1  N  N  N  16.700  5.347  20.282   2.341  -0.703   0.637  C6   UKQ   5  
UKQ  C4   C5   C  0  1  N  N  R  15.011  3.757  19.222   0.426   0.749   0.036  C4   UKQ   6  
UKQ  O4   O2   O  0  1  N  N  N  14.340  4.930  18.790   1.225   1.794  -0.521  O4   UKQ   7  
UKQ  C3   C6   C  0  1  N  N  S  14.761  2.620  18.197  -0.967   0.840  -0.547  C3   UKQ   8  
UKQ  O3   O3   O  0  1  N  N  N  13.746  1.750  18.772  -1.482   2.152  -0.308  O3   UKQ   9  
UKQ  C2   C7   C  0  1  N  N  S  16.035  1.859  17.776  -1.917  -0.168   0.041  C2   UKQ  10  
UKQ  O6   O4   O  0  1  N  N  N  16.223  5.177  21.630   3.265   0.334   0.302  O6   UKQ  11  
UKQ  O2   O5   O  0  1  N  N  N  15.742  0.527  17.278  -2.265   0.243   1.365  O2   UKQ  12  
UKQ  H1   H1   H  0  1  N  N  N  17.754  2.861  20.708   0.606  -2.558   0.638  H1   UKQ  13  
UKQ  H2   H2   H  0  1  N  N  N  17.321  0.773  19.286  -1.873  -2.250   0.753  H2   UKQ  14  
UKQ  H3   H3   H  0  1  N  N  N  16.787  4.507  18.349   1.399  -0.608  -1.290  H3   UKQ  15  
UKQ  H4   H4   H  0  1  N  N  N  17.781  5.547  20.329   2.055  -0.610   1.684  H4   UKQ  16  
UKQ  H5   H5   H  0  1  N  N  N  16.184  6.217  19.848   2.808  -1.674   0.471  H5   UKQ  17  
UKQ  H6   H6   H  0  1  N  N  N  14.640  3.437  20.207   0.365   0.892   1.115  H6   UKQ  18  
UKQ  H7   H7   H  0  1  N  N  N  14.490  5.630  19.415   0.864   2.681  -0.385  H7   UKQ  19  
UKQ  H8   H8   H  0  1  N  N  N  14.345  3.085  17.291  -0.909   0.677  -1.623  H8   UKQ  20  
UKQ  H9   H9   H  0  1  N  N  N  12.986  2.266  19.013  -2.374   2.293  -0.651  H9   UKQ  21  
UKQ  H10  H10  H  0  1  N  N  N  16.467  2.429  16.940  -2.822  -0.195  -0.566  H10  UKQ  22  
UKQ  H11  H11  H  0  1  N  N  N  16.402  5.964  22.131   4.080   0.317   0.822  H11  UKQ  23  
UKQ  H12  H12  H  0  1  N  N  N  16.552  0.096  17.031  -2.695   1.108   1.408  H12  UKQ  24  
#   #
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
UKQ  O2  C2   SING  N  N   1  
UKQ  C2  C3   SING  N  N   2  
UKQ  C2  C1   SING  N  N   3  
UKQ  C3  O3   SING  N  N   4  
UKQ  C3  C4   SING  N  N   5  
UKQ  O1  C1   SING  N  N   6  
UKQ  O1  C7   SING  N  N   7  
UKQ  O4  C4   SING  N  N   8  
UKQ  C1  C7   SING  N  N   9  
UKQ  C4  C5   SING  N  N  10  
UKQ  C5  C7   SING  N  N  11  
UKQ  C5  C6   SING  N  N  12  
UKQ  C6  O6   SING  N  N  13  
UKQ  C7  H1   SING  N  N  14  
UKQ  C1  H2   SING  N  N  15  
UKQ  C5  H3   SING  N  N  16  
UKQ  C6  H4   SING  N  N  17  
UKQ  C6  H5   SING  N  N  18  
UKQ  C4  H6   SING  N  N  19  
UKQ  O4  H7   SING  N  N  20  
UKQ  C3  H8   SING  N  N  21  
UKQ  O3  H9   SING  N  N  22  
UKQ  C2  H10  SING  N  N  23  
UKQ  O6  H11  SING  N  N  24  
UKQ  O2  H12  SING  N  N  25  
#   #
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
UKQ  InChI             InChI                 1.03   "InChI=1S/C7H12O5/c8-1-2-3(9)4(10)5(11)7-6(2)12-7/h2-11H,1H2/t2-,3-,4+,5+,6+,7-/m1/s1"  
UKQ  InChIKey          InChI                 1.03   YQLWKYQDOQEWRD-BYNCVWKDSA-N  
UKQ  SMILES_CANONICAL  CACTVS                3.385  "OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H]2O[C@@H]12"  
UKQ  SMILES            CACTVS                3.385  "OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2O[CH]12"  
UKQ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H]2[C@H]1O2)O)O)O)O"  
UKQ  SMILES            "OpenEye OEToolkits"  2.0.7  "C(C1C(C(C(C2C1O2)O)O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          UKQ
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "(1~{R},2~{S},3~{S},4~{R},5~{R},6~{S})-5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol"
#   #
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  UKQ  "(1~{R},2~{S},3~{S},4~{R},5~{R},6~{S})-5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol"  PDB      ?  
2  UKQ  101611974                                                                                         PUBCHEM  ?  
3  UKQ  epi-manno-cyclophellitol                                                                          AUTHOR   ?  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UKQ  "Create component"  2021-02-28  PDBE  
UKQ  "Initial release"   2021-04-28  RCSB  
##
