data_BXY
#

_chem_comp.id                                   BXY
_chem_comp.name                                 alpha-D-arabinofuranose
_chem_comp.type                                 "D-saccharide, alpha linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C5 H10 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "alpha-D-arabinose; D-arabinose; arabinose"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2009-06-04
_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                       150.130
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    BXY
_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       3HNS
_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  BXY  alpha-D-arabinose  PDB  ?  
2  BXY  D-arabinose        PDB  ?  
3  BXY  arabinose          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
BXY  O5   O5   O  0  1  N  N  N  4.758  35.640  -0.208   3.148  -0.570   0.259  O5   BXY   1  
BXY  C5   C5   C  0  1  N  N  N  5.223  36.344   0.675   2.028   0.187   0.723  C5   BXY   2  
BXY  C4   C4   C  0  1  N  N  R  6.096  37.409   0.039   0.997   0.313  -0.401  C4   BXY   3  
BXY  C3   C3   C  0  1  N  N  S  5.145  38.504  -0.439  -0.161   1.225   0.050  C3   BXY   4  
BXY  O3   O3   O  0  1  N  N  N  5.154  39.480   0.609  -0.327   2.311  -0.863  O3   BXY   5  
BXY  C2   C2   C  0  1  N  N  S  5.929  39.145  -1.590  -1.403   0.301   0.025  C2   BXY   6  
BXY  O2   O2   O  0  1  N  N  N  5.036  39.190  -2.702  -2.240   0.543   1.158  O2   BXY   7  
BXY  C1   C1   C  0  1  N  N  S  6.976  38.085  -1.918  -0.761  -1.108   0.101  C1   BXY   8  
BXY  O4   O4   O  0  1  N  N  N  6.630  36.914  -1.183   0.438  -0.977  -0.698  O4   BXY   9  
BXY  HO5  HO5  H  0  1  N  Y  N  4.637  36.157  -0.996   3.842  -0.690   0.921  HO5  BXY  10  
BXY  H51  H5   H  0  1  N  N  N  4.407  36.820   1.238   1.575  -0.320   1.576  H51  BXY  11  
BXY  H52  H5A  H  0  1  N  N  N  5.822  35.732   1.365   2.360   1.180   1.025  H52  BXY  12  
BXY  H4   H4   H  0  1  N  N  N  6.874  37.724   0.750   1.469   0.727  -1.291  H4   BXY  13  
BXY  H3   H3   H  0  1  N  N  N  4.132  38.164  -0.700   0.019   1.599   1.058  H3   BXY  14  
BXY  HO3  HO3  H  0  1  N  Y  N  5.156  39.041   1.451  -1.042   2.917  -0.628  HO3  BXY  15  
BXY  H2   H2   H  0  1  N  N  N  6.343  40.139  -1.366  -1.961   0.425  -0.902  H2   BXY  16  
BXY  HO2  HO2  H  0  1  N  Y  N  4.139  39.200  -2.388  -3.032  -0.012   1.187  HO2  BXY  17  
BXY  O1   O1   O  0  1  N  Y  N  8.363  38.433  -1.918  -1.635  -2.089  -0.460  O1   BXY  18  
BXY  H1   H1   H  0  1  N  N  N  6.915  37.912  -3.003  -0.510  -1.360   1.132  H1   BXY  19  
BXY  HO1  H10  H  0  1  N  Y  N  8.671  38.510  -2.814  -1.282  -2.989  -0.437  HO1  BXY  20  
#   #
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
BXY  O5  C5   SING  N  N   1  
BXY  O5  HO5  SING  N  N   2  
BXY  C5  H51  SING  N  N   3  
BXY  C5  H52  SING  N  N   4  
BXY  C4  C5   SING  N  N   5  
BXY  C4  H4   SING  N  N   6  
BXY  C3  C4   SING  N  N   7  
BXY  C3  O3   SING  N  N   8  
BXY  C3  H3   SING  N  N   9  
BXY  O3  HO3  SING  N  N  10  
BXY  C2  C3   SING  N  N  11  
BXY  C2  H2   SING  N  N  12  
BXY  O2  C2   SING  N  N  13  
BXY  O2  HO2  SING  N  N  14  
BXY  C1  C2   SING  N  N  15  
BXY  C1  O4   SING  N  N  16  
BXY  C1  O1   SING  N  N  17  
BXY  O4  C4   SING  N  N  18  
BXY  C1  H1   SING  N  N  19  
BXY  O1  HO1  SING  N  N  20  
#   #
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
BXY  SMILES            ACDLabs               10.04  "OC1C(OC(O)C1O)CO"  
BXY  SMILES_CANONICAL  CACTVS                3.341  "OC[C@H]1O[C@H](O)[C@@H](O)[C@@H]1O"  
BXY  SMILES            CACTVS                3.341  "OC[CH]1O[CH](O)[CH](O)[CH]1O"  
BXY  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C([C@@H]1[C@H]([C@@H]([C@H](O1)O)O)O)O"  
BXY  SMILES            "OpenEye OEToolkits"  1.5.0  "C(C1C(C(C(O1)O)O)O)O"  
BXY  InChI             InChI                 1.03   "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5+/m1/s1"  
BXY  InChIKey          InChI                 1.03   HMFHBZSHGGEWLO-MBMOQRBOSA-N  
#   #
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
BXY  "SYSTEMATIC NAME"                      ACDLabs               10.04  alpha-D-arabinofuranose  
BXY  "SYSTEMATIC NAME"                      "OpenEye OEToolkits"  1.5.0  "(2S,3S,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol"  
BXY  "CONDENSED IUPAC CARBOHYDRATE SYMBOL"  GMML                  1.0    DArafa  
BXY  "COMMON NAME"                          GMML                  1.0    a-D-arabinofuranose  
BXY  "IUPAC CARBOHYDRATE SYMBOL"            PDB-CARE              1.0    a-D-Araf  
BXY  "SNFG CARBOHYDRATE SYMBOL"             GMML                  1.0    Ara  
#   #
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
BXY  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
BXY  "CARBOHYDRATE RING"                    furanose  PDB  ?  
BXY  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
BXY  "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
BXY  "Create component"          2009-06-04  RCSB  
BXY  "Modify descriptor"         2011-06-04  RCSB  
BXY  "Other modification"        2019-08-12  RCSB  
BXY  "Other modification"        2019-12-19  RCSB  
BXY  "Other modification"        2020-07-03  RCSB  
BXY  "Modify synonyms"           2020-07-17  RCSB  
BXY  "Modify atom id"            2020-07-17  RCSB  
BXY  "Modify component atom id"  2020-07-17  RCSB  
