data_LY9
#

_chem_comp.id                                   LY9
_chem_comp.name                                 "L-arabinaric acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C5 H8 O7"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        L-Lyxarate
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-09-27
_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                    LY9
_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       3OZM
_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
LY9  OAA   OAA   O  0  1  N  N  N  28.510  -27.755  63.590  -3.309   0.262  -0.779  OAA   LY9   1  
LY9  OAB   OAB   O  0  1  N  N  N  26.264  -26.469  62.157  -1.363   1.885  -0.166  OAB   LY9   2  
LY9  OAC   OAC   O  0  1  N  N  N  27.423  -24.925  59.604   1.276   0.819   1.571  OAC   LY9   3  
LY9  OAD   OAD   O  0  1  N  N  N  28.828  -28.112  58.681   2.697  -0.186  -1.639  OAD   LY9   4  
LY9  OAE   OAE   O  0  1  N  N  N  28.458  -25.694  64.469  -2.641  -1.490   0.390  OAE   LY9   5  
LY9  CAF   CAF   C  0  1  N  N  N  28.250  -26.536  63.558  -2.476  -0.236  -0.059  CAF   LY9   6  
LY9  CAG   CAG   C  0  1  N  N  R  27.621  -26.001  62.275  -1.253   0.552   0.336  CAG   LY9   7  
LY9  CAH   CAH   C  0  1  N  N  N  28.442  -26.511  61.083  -0.007  -0.114  -0.252  CAH   LY9   8  
LY9  CAI   CAI   C  0  1  N  N  R  27.670  -26.327  59.778   1.235   0.686   0.149  CAI   LY9   9  
LY9  CAJ   CAJ   C  0  1  N  N  N  28.511  -26.905  58.625   2.470  -0.035  -0.325  CAJ   LY9  10  
LY9  OAK   OAK   O  0  1  N  N  N  28.825  -26.133  57.697   3.257  -0.477   0.479  OAK   LY9  11  
LY9  OAL   OAL   O  0  1  N  N  N  29.641  -25.721  61.037   0.102  -1.447   0.250  OAL   LY9  12  
LY9  HOAB  HOAB  H  0  0  N  N  N  26.170  -27.291  62.623  -1.438   1.938  -1.129  HOAB  LY9  13  
LY9  HOAC  HOAC  H  0  0  N  N  N  27.820  -24.631  58.792   1.315  -0.023   2.044  HOAC  LY9  14  
LY9  HOAD  HOAD  H  0  0  N  N  N  29.339  -28.342  57.914   3.503  -0.656  -1.894  HOAD  LY9  15  
LY9  HOAE  HOAE  H  0  0  N  N  N  28.856  -26.126  65.216  -3.441  -1.955   0.110  HOAE  LY9  16  
LY9  HAG   HAG   H  0  1  N  N  N  27.615  -24.901  62.294  -1.173   0.578   1.422  HAG   LY9  17  
LY9  HAH   HAH   H  0  1  N  N  N  28.662  -27.582  61.200  -0.087  -0.140  -1.338  HAH   LY9  18  
LY9  HAI   HAI   H  0  1  N  N  N  26.705  -26.855  59.795   1.193   1.674  -0.308  HAI   LY9  19  
LY9  HOAL  HOAL  H  0  0  N  N  N  30.181  -26.006  60.309   0.178  -1.500   1.213  HOAL  LY9  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
LY9  CAF  OAA   DOUB  N  N   1  
LY9  OAB  CAG   SING  N  N   2  
LY9  OAB  HOAB  SING  N  N   3  
LY9  OAC  CAI   SING  N  N   4  
LY9  OAC  HOAC  SING  N  N   5  
LY9  CAJ  OAD   SING  N  N   6  
LY9  OAD  HOAD  SING  N  N   7  
LY9  CAF  OAE   SING  N  N   8  
LY9  OAE  HOAE  SING  N  N   9  
LY9  CAG  CAF   SING  N  N  10  
LY9  CAH  CAG   SING  N  N  11  
LY9  CAG  HAG   SING  N  N  12  
LY9  CAI  CAH   SING  N  N  13  
LY9  OAL  CAH   SING  N  N  14  
LY9  CAH  HAH   SING  N  N  15  
LY9  CAJ  CAI   SING  N  N  16  
LY9  CAI  HAI   SING  N  N  17  
LY9  OAK  CAJ   DOUB  N  N  18  
LY9  OAL  HOAL  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
LY9  SMILES            ACDLabs               12.01  "O=C(O)C(O)C(O)C(O)C(=O)O"  
LY9  SMILES_CANONICAL  CACTVS                3.370  "O[C@@H]([C@@H](O)C(O)=O)[C@@H](O)C(O)=O"  
LY9  SMILES            CACTVS                3.370  "O[CH]([CH](O)C(O)=O)[CH](O)C(O)=O"  
LY9  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "[C@@H](C([C@H](C(=O)O)O)O)(C(=O)O)O"  
LY9  SMILES            "OpenEye OEToolkits"  1.7.0  "C(C(C(=O)O)O)(C(C(=O)O)O)O"  
LY9  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-/m1/s1"  
LY9  InChIKey          InChI                 1.03   NPTTZSYLTYJCPR-PWNYCUMCSA-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
LY9  "SYSTEMATIC NAME"  ACDLabs               12.01  "L-arabinaric acid"  
LY9  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.0  "(2R,4R)-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
LY9  "Create component"   2010-09-27  RCSB  
LY9  "Modify descriptor"  2011-06-04  RCSB  
LY9  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     LY9
_pdbx_chem_comp_synonyms.name        L-Lyxarate
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
