data_HA7
#

_chem_comp.id                                   HA7
_chem_comp.name                                 "(7S)-3-hydroxy-4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridine-7-carboxylic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H8 N2 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-10-29
_chem_comp.pdbx_modified_date                   2012-01-05
_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                       184.149
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HA7
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  Y
_chem_comp.pdbx_model_coordinates_db_code       3PD8
_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
HA7  C1   C1   C  0  1  N  N  N  63.288  66.483  50.781  ?  ?  ?  C1   HA7   1  
HA7  N1   N1   N  0  1  N  N  N  62.135  66.008  51.253  ?  ?  ?  N1   HA7   2  
HA7  O1   O1   O  0  1  N  N  N  61.794  66.801  52.413  ?  ?  ?  O1   HA7   3  
HA7  C2   C2   C  0  1  N  N  N  63.730  67.536  51.561  ?  ?  ?  C2   HA7   4  
HA7  N2   N2   N  0  1  N  N  N  64.148  69.750  53.221  ?  ?  ?  N2   HA7   5  
HA7  O2   O2   O  0  1  N  N  N  62.831  67.201  55.249  ?  ?  ?  O2   HA7   6  
HA7  C3   C3   C  0  1  N  N  N  65.000  68.352  51.382  ?  ?  ?  C3   HA7   7  
HA7  O3   O3   O  0  1  N  N  N  63.664  69.196  55.820  ?  ?  ?  O3   HA7   8  
HA7  C4   C4   C  0  1  N  N  N  65.325  69.006  52.728  ?  ?  ?  C4   HA7   9  
HA7  O4   O4   O  0  1  N  N  N  63.892  66.060  49.801  ?  ?  ?  O4   HA7  10  
HA7  C5   C5   C  0  1  N  N  S  63.018  68.874  53.589  ?  ?  ?  C5   HA7  11  
HA7  C6   C6   C  0  1  N  N  N  62.802  67.728  52.578  ?  ?  ?  C6   HA7  12  
HA7  C7   C7   C  0  1  N  N  N  63.203  68.369  55.008  ?  ?  ?  C7   HA7  13  
HA7  HN2  HN2  H  0  1  N  N  N  63.842  70.368  52.497  ?  ?  ?  HN2  HA7  14  
HA7  H3   H3   H  0  1  N  N  N  65.828  67.699  51.070  ?  ?  ?  H3   HA7  15  
HA7  H3A  H3A  H  0  1  N  N  N  64.848  69.124  50.614  ?  ?  ?  H3A  HA7  16  
HA7  HO3  HO3  H  0  1  N  N  N  63.698  68.806  56.686  ?  ?  ?  HO3  HA7  17  
HA7  H4   H4   H  0  1  N  N  N  65.595  68.227  53.456  ?  ?  ?  H4   HA7  18  
HA7  H4A  H4A  H  0  1  N  N  N  66.168  69.701  52.601  ?  ?  ?  H4A  HA7  19  
HA7  H5   H5   H  0  1  N  N  N  62.094  69.470  53.551  ?  ?  ?  H5   HA7  20  
HA7  H8   H8   H  0  1  N  N  N  63.411  65.334  49.421  ?  ?  ?  H8   HA7  21  
#   #
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
HA7  C1  N1   DOUB  N  N   1  
HA7  C1  C2   SING  N  N   2  
HA7  N1  O1   SING  N  N   3  
HA7  O1  C6   SING  N  N   4  
HA7  C2  C6   DOUB  N  N   5  
HA7  N2  C5   SING  N  N   6  
HA7  N2  HN2  SING  N  N   7  
HA7  C3  C2   SING  N  N   8  
HA7  C3  C4   SING  N  N   9  
HA7  C3  H3   SING  N  N  10  
HA7  C3  H3A  SING  N  N  11  
HA7  O3  HO3  SING  N  N  12  
HA7  C4  N2   SING  N  N  13  
HA7  C4  H4   SING  N  N  14  
HA7  C4  H4A  SING  N  N  15  
HA7  O4  C1   SING  N  N  16  
HA7  C5  C7   SING  N  N  17  
HA7  C5  H5   SING  N  N  18  
HA7  C6  C5   SING  N  N  19  
HA7  C7  O2   DOUB  N  N  20  
HA7  C7  O3   SING  N  N  21  
HA7  O4  H8   SING  N  N  22  
#   #
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
HA7  InChI             InChI                 1.03   "InChI=1S/C7H8N2O4/c10-6-3-1-2-8-4(7(11)12)5(3)13-9-6/h4,8H,1-2H2,(H,9,10)(H,11,12)/t4-/m0/s1"  
HA7  InChIKey          InChI                 1.03   YRSIGIYXZNQZCI-BYPYZUCNSA-N  
HA7  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)[C@H]1NCCc2c(O)noc12"  
HA7  SMILES            CACTVS                3.385  "OC(=O)[CH]1NCCc2c(O)noc12"  
HA7  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.5  "C1CN[C@@H](c2c1c(no2)O)C(=O)O"  
HA7  SMILES            "OpenEye OEToolkits"  1.7.5  "C1CNC(c2c1c(no2)O)C(=O)O"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HA7  "Create component"   2010-10-29  RCSB  
HA7  "Modify descriptor"  2011-06-04  RCSB  
HA7  "Modify descriptor"  2012-01-05  RCSB  
##
