data_EAX
#

_chem_comp.id                                   EAX
_chem_comp.name                                 "(2R,3R)-2,3,4-trihydroxybutanoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C4 H8 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "erythronic acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2014-04-07
_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                       136.103
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EAX
_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       4P9K
_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
EAX  OAB  O1  O  0  1  N  N  N  2.730  46.950  41.344  -3.173   0.094  -0.445  OAB  EAX   1  
EAX  OAA  O2  O  0  1  N  N  N  4.994  50.715  39.249   1.981   1.390   0.209  OAA  EAX   2  
EAX  CAG  C1  C  0  1  N  N  N  5.613  49.642  39.428   1.702   0.095  -0.007  CAG  EAX   3  
EAX  OAC  O3  O  0  1  N  N  N  6.771  49.418  39.045   2.485  -0.599  -0.611  OAC  EAX   4  
EAX  CAI  C2  C  0  1  N  N  R  4.869  48.532  40.222   0.412  -0.493   0.504  CAI  EAX   5  
EAX  OAE  O4  O  0  1  N  N  N  5.827  47.507  40.625   0.399  -1.900   0.255  OAE  EAX   6  
EAX  CAH  C3  C  0  1  N  N  R  3.748  47.950  39.351  -0.768   0.164  -0.214  CAH  EAX   7  
EAX  OAD  O5  O  0  1  N  N  N  2.702  48.917  39.094  -0.754   1.571   0.036  OAD  EAX   8  
EAX  CAF  C4  C  0  1  N  N  N  3.137  46.686  39.991  -2.077  -0.433   0.305  CAF  EAX   9  
EAX  H1   H1  H  0  1  N  N  N  2.357  46.163  41.722  -4.037  -0.241  -0.170  H1   EAX  10  
EAX  H2   H2  H  0  1  N  N  N  5.548  51.326  38.777   2.820   1.722  -0.138  H2   EAX  11  
EAX  H3   H3  H  0  1  N  N  N  4.418  48.988  41.116   0.331  -0.314   1.577  H3   EAX  12  
EAX  H4   H4  H  0  1  N  N  N  6.675  47.696  40.240   0.468  -2.134  -0.681  H4   EAX  13  
EAX  H5   H5  H  0  1  N  N  N  4.195  47.651  38.391  -0.687  -0.016  -1.286  H5   EAX  14  
EAX  H6   H6  H  0  1  N  N  N  3.079  49.695  38.700  -0.823   1.805   0.972  H6   EAX  15  
EAX  H7   H7  H  0  1  N  N  N  2.261  46.371  39.405  -2.201  -0.178   1.358  H7   EAX  16  
EAX  H8   H8  H  0  1  N  N  N  3.887  45.881  39.990  -2.051  -1.518   0.196  H8   EAX  17  
#   #
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
EAX  OAC  CAG  DOUB  N  N   1  
EAX  OAD  CAH  SING  N  N   2  
EAX  OAA  CAG  SING  N  N   3  
EAX  CAH  CAF  SING  N  N   4  
EAX  CAH  CAI  SING  N  N   5  
EAX  CAG  CAI  SING  N  N   6  
EAX  CAF  OAB  SING  N  N   7  
EAX  CAI  OAE  SING  N  N   8  
EAX  OAB  H1   SING  N  N   9  
EAX  OAA  H2   SING  N  N  10  
EAX  CAI  H3   SING  N  N  11  
EAX  OAE  H4   SING  N  N  12  
EAX  CAH  H5   SING  N  N  13  
EAX  OAD  H6   SING  N  N  14  
EAX  CAF  H7   SING  N  N  15  
EAX  CAF  H8   SING  N  N  16  
#   #
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
EAX  SMILES            ACDLabs               12.01  "O=C(O)C(O)C(O)CO"  
EAX  InChI             InChI                 1.03   "InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3-/m1/s1"  
EAX  InChIKey          InChI                 1.03   JPIJQSOTBSSVTP-PWNYCUMCSA-N  
EAX  SMILES_CANONICAL  CACTVS                3.385  "OC[C@@H](O)[C@@H](O)C(O)=O"  
EAX  SMILES            CACTVS                3.385  "OC[CH](O)[CH](O)C(O)=O"  
EAX  SMILES_CANONICAL  "OpenEye OEToolkits"  1.9.2  "C([C@H]([C@H](C(=O)O)O)O)O"  
EAX  SMILES            "OpenEye OEToolkits"  1.9.2  "C(C(C(C(=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
EAX  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2R,3R)-2,3,4-trihydroxybutanoic acid"  
EAX  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.9.2  "(2R,3R)-2,3,4-tris(oxidanyl)butanoic 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
EAX  "Create component"   2014-04-07  RCSB  
EAX  "Initial release"    2014-05-07  RCSB  
EAX  "Modify descriptor"  2014-09-05  RCSB  
EAX  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     EAX
_pdbx_chem_comp_synonyms.name        "erythronic acid"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
