data_VDS
#

_chem_comp.id                                   VDS
_chem_comp.name                                 beta-D-allofuranose
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C6 H12 O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-07-30
_chem_comp.pdbx_modified_date                   2021-05-28
_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                       180.156
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VDS
_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       6X7T
_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
VDS  C4   C1   C  0  1  N  N  S  22.893   0.480  69.142   0.678  -1.078   0.232  C4   VDS   1  
VDS  C5   C2   C  0  1  N  N  R  23.783  -0.331  70.010   1.849  -0.137   0.607  C5   VDS   2  
VDS  C6   C3   C  0  1  N  N  R  23.029  -0.500  71.237   1.626   1.058  -0.355  C6   VDS   3  
VDS  C1   C4   C  0  1  N  N  N  20.215  -0.435  67.512  -2.687   0.720  -0.387  C1   VDS   4  
VDS  C2   C5   C  0  1  N  N  R  20.933  -0.969  68.740  -1.677  -0.202   0.300  C2   VDS   5  
VDS  C3   C6   C  0  1  N  N  R  21.483   0.070  69.637  -0.346  -0.152  -0.453  C3   VDS   6  
VDS  O1   O1   O  0  1  N  N  N  21.691  -0.480  70.996   0.189   1.182  -0.411  O1   VDS   7  
VDS  O2   O2   O  0  1  N  N  N  23.505  -1.051  72.287   2.213   2.248   0.176  O2   VDS   8  
VDS  O3   O3   O  0  1  N  N  N  25.060   0.259  70.308   3.108  -0.765   0.356  O3   VDS   9  
VDS  O4   O4   O  0  1  N  N  N  23.028   1.871  69.487   1.121  -2.090  -0.674  O4   VDS  10  
VDS  O5   O5   O  0  1  N  N  N  21.621  -2.113  68.696  -2.176  -1.541   0.296  O5   VDS  11  
VDS  O6   O6   O  0  1  N  N  N  19.444   0.686  67.699  -3.891   0.763   0.380  O6   VDS  12  
VDS  H5   H1   H  0  1  N  N  N  23.031   0.273  68.071   0.247  -1.529   1.125  H5   VDS  13  
VDS  H6   H2   H  0  1  N  N  N  23.935  -1.314  69.540   1.775   0.181   1.647  H6   VDS  14  
VDS  H7   H3   H  0  1  N  N  N  23.115   0.543  71.577   2.033   0.838  -1.342  H7   VDS  15  
VDS  H1   H4   H  0  1  N  N  N  19.560  -1.233  67.133  -2.269   1.723  -0.464  H1   VDS  16  
VDS  H2   H5   H  0  1  N  N  N  20.977  -0.196  66.756  -2.905   0.340  -1.385  H2   VDS  17  
VDS  H3   H6   H  0  1  N  N  N  20.061  -1.280  69.334  -1.526   0.126   1.328  H3   VDS  18  
VDS  H4   H7   H  0  1  N  N  N  20.825   0.951  69.667  -0.493  -0.462  -1.487  H4   VDS  19  
VDS  H8   H8   H  0  1  N  N  N  22.844  -1.057  72.969   2.103   3.026  -0.387  H8   VDS  20  
VDS  H9   H9   H  0  1  N  N  N  25.558  -0.327  70.865   3.872  -0.215   0.576  H9   VDS  21  
VDS  H10  H10  H  0  1  N  N  N  23.880   2.186  69.208   1.767  -2.702  -0.296  H10  VDS  22  
VDS  H11  H11  H  0  1  N  N  N  22.000  -2.288  69.549  -2.334  -1.900  -0.588  H11  VDS  23  
VDS  H12  H12  H  0  1  N  N  N  19.042   0.935  66.875  -4.578   1.330   0.003  H12  VDS  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
VDS  C1  O6   SING  N  N   1  
VDS  C1  C2   SING  N  N   2  
VDS  O5  C2   SING  N  N   3  
VDS  C2  C3   SING  N  N   4  
VDS  C4  O4   SING  N  N   5  
VDS  C4  C3   SING  N  N   6  
VDS  C4  C5   SING  N  N   7  
VDS  C3  O1   SING  N  N   8  
VDS  C5  O3   SING  N  N   9  
VDS  C5  C6   SING  N  N  10  
VDS  O1  C6   SING  N  N  11  
VDS  C6  O2   SING  N  N  12  
VDS  C4  H5   SING  N  N  13  
VDS  C5  H6   SING  N  N  14  
VDS  C6  H7   SING  N  N  15  
VDS  C1  H1   SING  N  N  16  
VDS  C1  H2   SING  N  N  17  
VDS  C2  H3   SING  N  N  18  
VDS  C3  H4   SING  N  N  19  
VDS  O2  H8   SING  N  N  20  
VDS  O3  H9   SING  N  N  21  
VDS  O4  H10  SING  N  N  22  
VDS  O5  H11  SING  N  N  23  
VDS  O6  H12  SING  N  N  24  
#   #
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
VDS  SMILES            ACDLabs               12.01  "C1(O)C(C(CO)O)OC(C1O)O"  
VDS  InChI             InChI                 1.03   "InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6-/m1/s1"  
VDS  InChIKey          InChI                 1.03   AVVWPBAENSWJCB-AIECOIEWSA-N  
VDS  SMILES_CANONICAL  CACTVS                3.385  "OC[C@@H](O)[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O"  
VDS  SMILES            CACTVS                3.385  "OC[CH](O)[CH]1O[CH](O)[CH](O)[CH]1O"  
VDS  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C([C@H]([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O)O"  
VDS  SMILES            "OpenEye OEToolkits"  2.0.7  "C(C(C1C(C(C(O1)O)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
VDS  "SYSTEMATIC NAME"  ACDLabs               12.01  beta-D-allofuranose  
VDS  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{R},3~{R},4~{S},5~{R})-5-[(1~{R})-1,2-bis(oxidanyl)ethyl]oxolane-2,3,4-triol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
VDS  "Create component"  2020-07-30  RCSB  
VDS  "Initial release"   2021-06-02  RCSB  
##
