data_TRA
# 
_chem_comp.id                                    TRA 
_chem_comp.name                                  "ACONITATE ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAI 
_chem_comp.formula                               "C6 H3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -3 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        171.084 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TRA 
_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   N 
_chem_comp.pdbx_model_coordinates_db_code        1ACO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
TRA CA  CA  C 0  1 N N N 36.608 34.641 73.269 0.459  -1.399 -0.012 CA  TRA 1  
TRA CB  CB  C 0  1 N N N 35.837 34.150 72.290 -0.501 -0.520 0.319  CB  TRA 2  
TRA CG  CG  C 0  1 N N N 36.328 33.881 70.809 -0.131 0.801  0.941  CG  TRA 3  
TRA CAC CAC C 0  1 N N N 38.025 35.048 73.068 1.879  -0.995 0.039  CAC TRA 4  
TRA CBC CBC C 0  1 N N N 34.394 33.840 72.705 -1.920 -0.849 0.074  CBC TRA 5  
TRA CGC CGC C 0  1 N N N 35.499 34.756 69.940 0.039  1.836  -0.141 CGC TRA 6  
TRA OA1 OA1 O 0  1 N N N 38.151 36.265 72.795 2.176  0.167  0.276  OA1 TRA 7  
TRA OA2 OA2 O -1 1 N N N 38.975 34.240 73.204 2.757  -1.823 -0.156 OA2 TRA 8  
TRA OB1 OB1 O 0  1 N N N 33.511 33.749 71.833 -2.221 -1.922 -0.431 OB1 TRA 9  
TRA OB2 OB2 O -1 1 N N N 34.084 33.753 73.895 -2.794 -0.050 0.375  OB2 TRA 10 
TRA OG1 OG1 O 0  1 N N N 35.345 35.980 70.141 -0.126 1.529  -1.310 OG1 TRA 11 
TRA OG2 OG2 O -1 1 N N N 34.959 34.197 68.949 0.335  2.982  0.152  OG2 TRA 12 
TRA HA  HA  H 0  1 N N N 36.079 34.709 74.234 0.192  -2.401 -0.315 HA  TRA 13 
TRA HG1 1HG H 0  1 N N N 37.424 34.025 70.670 0.804  0.695  1.492  HG1 TRA 14 
TRA HG2 2HG H 0  1 N N N 36.296 32.805 70.517 -0.920 1.115  1.624  HG2 TRA 15 
# 
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 
TRA CA  CB  DOUB N E 1  
TRA CA  CAC SING N N 2  
TRA CA  HA  SING N N 3  
TRA CB  CG  SING N N 4  
TRA CB  CBC SING N N 5  
TRA CG  CGC SING N N 6  
TRA CG  HG1 SING N N 7  
TRA CG  HG2 SING N N 8  
TRA CAC OA1 DOUB N N 9  
TRA CAC OA2 SING N N 10 
TRA CBC OB1 DOUB N N 11 
TRA CBC OB2 SING N N 12 
TRA CGC OG1 DOUB N N 13 
TRA CGC OG2 SING N N 14 
# 
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 
TRA SMILES           ACDLabs              10.04 [O-]C(=O)CC(=C\C([O-])=O)/C(=O)[O-]                                                               
TRA InChI            InChI                1.02b InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1+/fC6H3O6/q-3 
TRA InChIKey         InChI                1.02b GTZCVFVGUGFEME-JKZDDAEZDF                                                                         
TRA SMILES_CANONICAL CACTVS               3.341 [O-]C(=O)C\C(=C/C([O-])=O)C([O-])=O                                                               
TRA SMILES           CACTVS               3.341 [O-]C(=O)CC(=CC([O-])=O)C([O-])=O                                                                 
TRA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(/C(=C\C(=O)[O-])/C(=O)[O-])C(=O)[O-]                                                            
TRA SMILES           "OpenEye OEToolkits" 1.5.0 C(C(=CC(=O)[O-])C(=O)[O-])C(=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 
TRA "SYSTEMATIC NAME" ACDLabs              10.04 (1E)-prop-1-ene-1,2,3-tricarboxylate 
TRA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (E)-prop-1-ene-1,2,3-tricarboxylate  
# 
