data_RAT
#

_chem_comp.id                                   RAT
_chem_comp.name                                 "D-arabinaric acid"
_chem_comp.type                                 D-SACCHARIDE
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C5 H8 O7"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        D-arabinarate
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2009-05-26
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       180.113
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RAT
_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       3HK5
_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
RAT  O1A   O1A   O  0  1  N  N  N  19.470  -11.027  -79.144  -2.641  -1.490  -0.389  O1A   RAT   1  
RAT  C1    C1    C  0  1  N  N  N  19.611  -10.879  -80.384  -2.476  -0.236   0.059  C1    RAT   2  
RAT  O1B   O1B   O  0  1  N  N  N  20.556  -10.284  -80.937  -3.309   0.262   0.779  O1B   RAT   3  
RAT  C2    C2    C  0  1  N  N  S  18.535  -11.476  -81.289  -1.253   0.551  -0.336  C2    RAT   4  
RAT  O2    O2    O  0  1  N  N  N  18.634  -10.864  -82.585  -1.363   1.885   0.166  O2    RAT   5  
RAT  C3    C3    C  0  1  N  N  N  18.680  -13.014  -81.407  -0.007  -0.114   0.252  C3    RAT   6  
RAT  O3    O3    O  0  1  N  N  N  19.921  -13.333  -82.055   0.102  -1.447  -0.250  O3    RAT   7  
RAT  C4    C4    C  0  1  N  N  S  17.495  -13.694  -82.180   1.235   0.686  -0.149  C4    RAT   8  
RAT  O4    O4    O  0  1  N  N  N  17.351  -15.077  -81.805   1.276   0.819  -1.571  O4    RAT   9  
RAT  C5    C5    C  0  1  N  N  N  17.652  -13.634  -83.726   2.470  -0.035   0.325  C5    RAT  10  
RAT  O5A   O5A   O  0  1  N  N  N  17.971  -14.677  -84.337   3.257  -0.477  -0.479  O5A   RAT  11  
RAT  O5B   O5B   O  0  1  N  N  N  17.427  -12.524  -84.272   2.697  -0.186   1.639  O5B   RAT  12  
RAT  HO1A  HO1A  H  0  0  N  N  N  20.196  -10.615  -78.691  -3.441  -1.956  -0.109  HO1A  RAT  13  
RAT  H2    H2    H  0  1  N  N  N  17.547  -11.276  -80.849  -1.173   0.577  -1.423  H2    RAT  14  
RAT  HO2   HO2   H  0  1  N  N  N  18.656   -9.919  -82.489  -1.438   1.938   1.128  HO2   RAT  15  
RAT  H3    H3    H  0  1  N  N  N  18.661  -13.413  -80.382  -0.087  -0.140   1.338  H3    RAT  16  
RAT  HO3   HO3   H  0  1  N  N  N  19.781  -13.403  -82.992   0.178  -1.501  -1.212  HO3   RAT  17  
RAT  H4    H4    H  0  1  N  N  N  16.603  -13.117  -81.895   1.193   1.674   0.307  H4    RAT  18  
RAT  HO4   HO4   H  0  1  N  N  N  17.319  -15.616  -82.587   1.315  -0.024  -2.044  HO4   RAT  19  
RAT  HO5B  HO5B  H  0  0  N  N  N  17.537  -12.605  -85.212   3.503  -0.655   1.895  HO5B  RAT  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
RAT  C1   O1A   SING  N  N   1  
RAT  O1A  HO1A  SING  N  N   2  
RAT  C2   C1    SING  N  N   3  
RAT  O1B  C1    DOUB  N  N   4  
RAT  O2   C2    SING  N  N   5  
RAT  C3   C2    SING  N  N   6  
RAT  C2   H2    SING  N  N   7  
RAT  O2   HO2   SING  N  N   8  
RAT  C4   C3    SING  N  N   9  
RAT  O3   C3    SING  N  N  10  
RAT  C3   H3    SING  N  N  11  
RAT  O3   HO3   SING  N  N  12  
RAT  C5   C4    SING  N  N  13  
RAT  C4   O4    SING  N  N  14  
RAT  C4   H4    SING  N  N  15  
RAT  O4   HO4   SING  N  N  16  
RAT  O5A  C5    DOUB  N  N  17  
RAT  O5B  C5    SING  N  N  18  
RAT  O5B  HO5B  SING  N  N  19  
#   #
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
RAT  SMILES            ACDLabs               10.04  "O=C(O)C(O)C(O)C(O)C(=O)O"  
RAT  SMILES_CANONICAL  CACTVS                3.341  "O[C@@H]([C@H](O)C(O)=O)[C@H](O)C(O)=O"  
RAT  SMILES            CACTVS                3.341  "O[CH]([CH](O)C(O)=O)[CH](O)C(O)=O"  
RAT  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C([C@@H](C(=O)O)O)([C@@H](C(=O)O)O)O"  
RAT  SMILES            "OpenEye OEToolkits"  1.5.0  "C(C(C(=O)O)O)(C(C(=O)O)O)O"  
RAT  InChI             InChI                 1.03   "InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/t2-,3-/m0/s1"  
RAT  InChIKey          InChI                 1.03   NPTTZSYLTYJCPR-HRFVKAFMSA-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
RAT  "SYSTEMATIC NAME"  ACDLabs               10.04  "D-arabinaric acid"  
RAT  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(2S,4S)-2,3,4-trihydroxypentanedioic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
RAT  "Create component"   2009-05-26  RCSB  
RAT  "Modify descriptor"  2011-06-04  RCSB  
RAT  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     RAT
_pdbx_chem_comp_synonyms.name        D-arabinarate
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
