data_BXX
#

_chem_comp.id                                   BXX
_chem_comp.name                                 beta-D-arabinofuranose
_chem_comp.type                                 "D-saccharide, beta linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C5 H10 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "beta-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                    BXX
_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  BXX  beta-D-arabinose  PDB  ?  
2  BXX  D-arabinose       PDB  ?  
3  BXX  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
BXX  O2   O2   O  0  1  N  N  N  12.930  30.799  -3.714   2.104   0.498  -1.141  O2   BXX   1  
BXX  C2   C2   C  0  1  N  N  S  13.312  31.240  -5.020   1.390   0.596   0.093  C2   BXX   2  
BXX  C1   C1   C  0  1  N  N  R  12.651  32.596  -5.282   1.104  -0.809   0.666  C1   BXX   3  
BXX  O4   O4   O  0  1  N  N  N  12.586  32.642  -6.708  -0.222  -1.137   0.197  O4   BXX   4  
BXX  C3   C3   C  0  1  N  N  S  12.601  30.349  -6.036  -0.014   1.199  -0.141  C3   BXX   5  
BXX  O3   O3   O  0  1  N  N  N  13.514  29.294  -6.356  -0.192   2.375   0.650  O3   BXX   6  
BXX  C4   C4   C  0  1  N  N  R  12.640  31.305  -7.224  -0.981   0.085   0.319  C4   BXX   7  
BXX  C5   C5   C  0  1  N  N  N  11.298  31.071  -7.920  -2.212   0.040  -0.589  C5   BXX   8  
BXX  O5   O5   O  0  1  N  N  N  11.249  32.043  -8.976  -3.112  -0.966  -0.122  O5   BXX   9  
BXX  HO2  HO2  H  0  1  N  Y  N  12.845  29.853  -3.711   2.969   0.072  -1.062  HO2  BXX  10  
BXX  H2   H2   H  0  1  N  N  N  14.410  31.246  -5.092   1.950   1.195   0.811  H2   BXX  11  
BXX  O1   O1   O  0  1  N  Y  N  11.353  32.678  -4.688   2.056  -1.752   0.168  O1   BXX  12  
BXX  H1   H1   H  0  1  N  N  N  13.204  33.440  -4.845   1.127  -0.786   1.756  H1   BXX  13  
BXX  H3   H3   H  0  1  N  N  N  11.623  29.939  -5.744  -0.162   1.424  -1.197  H3   BXX  14  
BXX  HO3  HO3  H  0  1  N  Y  N  13.716  29.320  -7.284   0.431   3.086   0.444  HO3  BXX  15  
BXX  H4   H4   H  0  1  N  N  N  13.522  31.162  -7.865  -1.279   0.245   1.355  H4   BXX  16  
BXX  H51  H5   H  0  1  N  N  N  11.237  30.049  -8.323  -2.710   1.010  -0.574  H51  BXX  17  
BXX  H52  H5A  H  0  1  N  N  N  10.452  31.177  -7.225  -1.903  -0.193  -1.608  H52  BXX  18  
BXX  HO5  HO5  H  0  1  N  Y  N  11.238  32.917  -8.603  -3.917  -1.051  -0.651  HO5  BXX  19  
BXX  HO1  H10  H  0  1  N  Y  N  11.438  32.696  -3.742   1.925  -2.653   0.495  HO1  BXX  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
BXX  O2  C2   SING  N  N   1  
BXX  O2  HO2  SING  N  N   2  
BXX  C2  C1   SING  N  N   3  
BXX  C2  C3   SING  N  N   4  
BXX  C2  H2   SING  N  N   5  
BXX  C1  O4   SING  N  N   6  
BXX  C1  O1   SING  N  N   7  
BXX  C1  H1   SING  N  N   8  
BXX  O4  C4   SING  N  N   9  
BXX  C3  O3   SING  N  N  10  
BXX  C3  C4   SING  N  N  11  
BXX  C3  H3   SING  N  N  12  
BXX  O3  HO3  SING  N  N  13  
BXX  C4  C5   SING  N  N  14  
BXX  C4  H4   SING  N  N  15  
BXX  C5  O5   SING  N  N  16  
BXX  C5  H51  SING  N  N  17  
BXX  C5  H52  SING  N  N  18  
BXX  O5  HO5  SING  N  N  19  
BXX  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
BXX  SMILES            ACDLabs               10.04  "OC1C(OC(O)C1O)CO"  
BXX  SMILES_CANONICAL  CACTVS                3.341  "OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H]1O"  
BXX  SMILES            CACTVS                3.341  "OC[CH]1O[CH](O)[CH](O)[CH]1O"  
BXX  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C([C@@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)O"  
BXX  SMILES            "OpenEye OEToolkits"  1.5.0  "C(C1C(C(C(O1)O)O)O)O"  
BXX  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"  
BXX  InChIKey          InChI                 1.03   HMFHBZSHGGEWLO-SQOUGZDYSA-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
BXX  "SYSTEMATIC NAME"                      ACDLabs               10.04  beta-D-arabinofuranose  
BXX  "SYSTEMATIC NAME"                      "OpenEye OEToolkits"  1.5.0  "(2R,3S,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol"  
BXX  "CONDENSED IUPAC CARBOHYDRATE SYMBOL"  GMML                  1.0    DArafb  
BXX  "COMMON NAME"                          GMML                  1.0    b-D-arabinofuranose  
BXX  "IUPAC CARBOHYDRATE SYMBOL"            PDB-CARE              1.0    b-D-Araf  
BXX  "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
BXX  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
BXX  "CARBOHYDRATE RING"                    furanose  PDB  ?  
BXX  "CARBOHYDRATE ANOMER"                  beta      PDB  ?  
BXX  "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
BXX  "Create component"          2009-06-04  RCSB  
BXX  "Modify descriptor"         2011-06-04  RCSB  
BXX  "Other modification"        2019-08-12  RCSB  
BXX  "Other modification"        2019-12-19  RCSB  
BXX  "Other modification"        2020-07-03  RCSB  
BXX  "Modify synonyms"           2020-07-17  RCSB  
BXX  "Modify atom id"            2020-07-17  RCSB  
BXX  "Modify component atom id"  2020-07-17  RCSB  
##
