data_ATH
# 
_chem_comp.id                                    ATH 
_chem_comp.name                                  "4-HYDROXY-ACONITATE ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H3 O7" 
_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                        187.084 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ATH 
_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        1FGH 
_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 
ATH C1 C1 C 0  1 N N N 38.135 34.787 73.185 -2.312 0.182  -0.092 C1 ATH 1  
ATH C2 C2 C 0  1 N N N 36.757 34.356 73.381 -1.194 1.143  0.006  C2 ATH 2  
ATH C3 C3 C 0  1 N N N 35.957 33.891 72.422 0.070  0.723  -0.164 C3 ATH 3  
ATH C4 C4 C 0  1 N N R 36.344 33.681 70.924 0.339  -0.639 -0.750 C4 ATH 4  
ATH C5 C5 C 0  1 N N N 35.485 34.541 70.017 0.708  -1.597 0.353  C5 ATH 5  
ATH C6 C6 C 0  1 N N N 34.509 33.586 72.804 1.196  1.594  0.224  C6 ATH 6  
ATH O1 O1 O 0  1 N N N 38.259 35.959 72.739 -2.071 -1.068 -0.206 O1 ATH 7  
ATH O2 O2 O -1 1 N N N 39.144 34.023 73.290 -3.519 0.600  -0.061 O2 ATH 8  
ATH O3 O3 O 0  1 N N N 35.382 35.766 70.227 1.878  -2.105 0.392  O3 ATH 9  
ATH O4 O4 O -1 1 N N N 34.905 33.978 69.064 -0.148 -1.900 1.248  O4 ATH 10 
ATH O5 O5 O 0  1 N N N 33.632 33.424 71.943 0.982  2.738  0.600  O5 ATH 11 
ATH O6 O6 O -1 1 N N N 34.218 33.442 74.006 2.342  1.173  0.170  O6 ATH 12 
ATH OH OH O 0  1 N N N 36.394 32.281 70.628 1.416  -0.551 -1.685 OH ATH 13 
ATH H2 H2 H 0  1 N N N 36.333 34.399 74.319 -1.394 2.184  0.213  H2 ATH 14 
ATH H4 H4 H 0  1 N N N 37.329 33.983 70.806 -0.555 -0.999 -1.259 H4 ATH 15 
ATH HH HH H 0  1 N N N 36.629 32.153 69.716 2.203  -0.300 -1.182 HH ATH 16 
# 
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 
ATH C1 C2 SING N N 1  
ATH C1 O1 DOUB N N 2  
ATH C1 O2 SING N N 3  
ATH C2 C3 DOUB N E 4  
ATH C2 H2 SING N N 5  
ATH C3 C4 SING N N 6  
ATH C3 C6 SING N N 7  
ATH C4 C5 SING N N 8  
ATH C4 OH SING N N 9  
ATH C4 H4 SING N N 10 
ATH C5 O3 DOUB N N 11 
ATH C5 O4 SING N N 12 
ATH C6 O5 DOUB N N 13 
ATH C6 O6 SING N N 14 
ATH OH HH SING N N 15 
# 
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 
ATH SMILES           ACDLabs              10.04 [O-]C(=O)C(O)C(=C/C([O-])=O)\C(=O)[O-]                                                                          
ATH InChI            InChI                1.02b InChI=1/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h1,4,9H,(H,7,8)(H,10,11)(H,12,13)/p-3/b2-1+/t4-/m1/s1/fC6H3O7/q-3 
ATH InChIKey         InChI                1.02b WUUVSJBKHXDKBS-PAAQAESIDY                                                                                       
ATH SMILES_CANONICAL CACTVS               3.341 O[C@@H](C([O-])=O)\C(=C/C([O-])=O)C([O-])=O                                                                     
ATH SMILES           CACTVS               3.341 O[CH](C([O-])=O)C(=CC([O-])=O)C([O-])=O                                                                         
ATH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(=C(/[C@H](C(=O)[O-])O)\C(=O)[O-])/C(=O)[O-]                                                                   
ATH SMILES           "OpenEye OEToolkits" 1.5.0 C(=C(C(C(=O)[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 
ATH "SYSTEMATIC NAME" ACDLabs              10.04 (1E,3R)-3-hydroxyprop-1-ene-1,2,3-tricarboxylate 
ATH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (E,3R)-3-hydroxyprop-1-ene-1,2,3-tricarboxylate  
# 
