data_8GA
#

_chem_comp.id                                   8GA
_chem_comp.name                                 5-Se-methyl-5-seleno-alpha-D-ribofuranose
_chem_comp.type                                 "D-saccharide, alpha linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C6 H12 O4 Se"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "5-Se-methyl-5-seleno-alpha-D-ribose; 5-Se-methyl-5-seleno-D-ribose; 5-Se-methyl-5-seleno-ribose"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-02-04
_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                       227.117
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    8GA
_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       5ULB
_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  8GA  5-Se-methyl-5-seleno-alpha-D-ribose  PDB  ?  
2  8GA  5-Se-methyl-5-seleno-D-ribose        PDB  ?  
3  8GA  5-Se-methyl-5-seleno-ribose          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
8GA  CS   CS     C   0  1  N  N  N  43.509  34.506   8.765   3.790   0.269   0.803  CS   8GA   1  
8GA  C5   "C5'"  C   0  1  N  N  N  41.381  32.760   8.279   0.802   0.689   0.598  C5   8GA   2  
8GA  C4   "C4'"  C   0  1  N  N  S  40.671  31.420   8.549  -0.511   0.426  -0.143  C4   8GA   3  
8GA  O4   "O4'"  O   0  1  N  N  N  39.945  31.449   9.762  -0.853  -0.961  -0.048  O4   8GA   4  
8GA  C1   "C1'"  C   0  1  N  N  S  38.953  30.387   9.664  -2.100  -1.113   0.649  C1   8GA   5  
8GA  O1   "O1'"  O   0  1  N  Y  N  39.568  29.177  10.038  -2.859  -2.183   0.081  O1   8GA   6  
8GA  C2   "C2'"  C   0  1  N  N  R  38.513  30.299   8.261  -2.839   0.234   0.452  C2   8GA   7  
8GA  O2   "O2'"  O   0  1  N  N  N  38.452  28.930   7.790  -3.492   0.283  -0.818  O2   8GA   8  
8GA  C3   "C3'"  C   0  1  N  N  S  39.586  31.143   7.432  -1.652   1.234   0.512  C3   8GA   9  
8GA  O3   "O3'"  O   0  1  N  N  N  40.246  30.384   6.396  -1.941   2.412  -0.244  O3   8GA  10  
8GA  SE   SE     SE  0  1  N  N  N  42.649  33.123   9.641   2.268  -0.224  -0.329  SE   8GA  11  
8GA  H1A  H1     H   0  1  N  N  N  44.322  34.892   9.397   3.895   1.354   0.820  H1A  8GA  12  
8GA  H2A  H2     H   0  1  N  N  N  43.926  34.136   7.817   3.622  -0.095   1.817  H2A  8GA  13  
8GA  H3A  H3     H   0  1  N  N  N  42.790  35.313   8.560   4.701  -0.177   0.403  H3A  8GA  14  
8GA  H51  H4     H   0  1  N  N  N  41.896  32.708   7.309   0.998   1.761   0.620  H51  8GA  15  
8GA  H52  H5     H   0  1  N  N  N  40.634  33.567   8.255   0.726   0.312   1.617  H52  8GA  16  
8GA  H4   H6     H   0  1  N  N  N  41.409  30.604   8.542  -0.408   0.711  -1.190  H4   8GA  17  
8GA  H1   H7     H   0  1  N  N  N  38.094  30.609  10.314  -1.921  -1.297   1.708  H1   8GA  18  
8GA  HO1  H8     H   0  1  N  Y  N  39.852  29.232  10.943  -2.424  -3.045   0.136  HO1  8GA  19  
8GA  H2   H9     H   0  1  N  N  N  37.532  30.783   8.147  -3.547   0.416   1.262  H2   8GA  20  
8GA  HO2  H10    H   0  1  N  Y  N  37.809  28.449   8.297  -4.169  -0.396  -0.939  HO2  8GA  21  
8GA  H3   H11    H   0  1  N  N  N  39.147  32.083   7.067  -1.407   1.484   1.544  H3   8GA  22  
8GA  HO3  H12    H   0  1  N  Y  N  40.868  30.941   5.943  -2.707   2.907   0.077  HO3  8GA  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
8GA  O3  C3   SING  N  N   1  
8GA  C3  C2   SING  N  N   2  
8GA  C3  C4   SING  N  N   3  
8GA  O2  C2   SING  N  N   4  
8GA  C2  C1   SING  N  N   5  
8GA  C5  C4   SING  N  N   6  
8GA  C5  SE   SING  N  N   7  
8GA  C4  O4   SING  N  N   8  
8GA  CS  SE   SING  N  N   9  
8GA  C1  O4   SING  N  N  10  
8GA  C1  O1   SING  N  N  11  
8GA  CS  H1A  SING  N  N  12  
8GA  CS  H2A  SING  N  N  13  
8GA  CS  H3A  SING  N  N  14  
8GA  C5  H51  SING  N  N  15  
8GA  C5  H52  SING  N  N  16  
8GA  C4  H4   SING  N  N  17  
8GA  C1  H1   SING  N  N  18  
8GA  O1  HO1  SING  N  N  19  
8GA  C2  H2   SING  N  N  20  
8GA  O2  HO2  SING  N  N  21  
8GA  C3  H3   SING  N  N  22  
8GA  O3  HO3  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
8GA  SMILES            ACDLabs               12.01  "C[Se]CC1OC(O)C(O)C1O"  
8GA  InChI             InChI                 1.03   "InChI=1S/C6H12O4Se/c1-11-2-3-4(7)5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6+/m1/s1"  
8GA  InChIKey          InChI                 1.03   UFNQFLPLDXICBS-KAZBKCHUSA-N  
8GA  SMILES_CANONICAL  CACTVS                3.385  "C[Se]C[C@H]1O[C@H](O)[C@H](O)[C@@H]1O"  
8GA  SMILES            CACTVS                3.385  "C[Se]C[CH]1O[CH](O)[CH](O)[CH]1O"  
8GA  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C[Se]C[C@@H]1[C@H]([C@H]([C@H](O1)O)O)O"  
8GA  SMILES            "OpenEye OEToolkits"  2.0.6  "C[Se]CC1C(C(C(O1)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
8GA  "SYSTEMATIC NAME"  ACDLabs               12.01  5-Se-methyl-5-seleno-alpha-D-ribofuranose  
8GA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(2~{S},3~{R},4~{S},5~{S})-5-(methylselanylmethyl)oxolane-2,3,4-triol"  
#   #
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
8GA  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
8GA  "CARBOHYDRATE RING"                    furanose  PDB  ?  
8GA  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
8GA  "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
8GA  "Create component"          2017-02-04  RCSB  
8GA  "Initial release"           2018-09-12  RCSB  
8GA  "Other modification"        2020-07-03  RCSB  
8GA  "Modify synonyms"           2020-07-17  RCSB  
8GA  "Modify linking type"       2020-07-17  RCSB  
8GA  "Modify atom id"            2020-07-17  RCSB  
8GA  "Modify component atom id"  2020-07-17  RCSB  
8GA  "Modify leaving atom flag"  2020-07-17  RCSB  
##
