data_AKG
# 
_chem_comp.id                                    AKG 
_chem_comp.name                                  "2-OXYGLUTARIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H6 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_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                         2OG 
_chem_comp.formula_weight                        146.098 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AKG 
_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        1DS1 
_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 
AKG C1  C1  C 0 1 N N N -3.530 5.433 5.918 0.309  0.000  -2.419 C1  AKG 1  
AKG O1  O1  O 0 1 N N N -2.616 4.675 5.904 1.522  0.000  -2.427 O1  AKG 2  
AKG O2  O2  O 0 1 N N N -3.962 6.179 6.915 -0.371 0.000  -3.580 O2  AKG 3  
AKG C2  C2  C 0 1 N N N -4.250 5.665 4.644 -0.427 0.000  -1.124 C2  AKG 4  
AKG O5  O5  O 0 1 N N N -3.697 5.187 3.615 -1.635 0.000  -1.116 O5  AKG 5  
AKG C3  C3  C 0 1 N N N -5.510 6.463 4.591 0.334  0.000  0.176  C3  AKG 6  
AKG C4  C4  C 0 1 N N N -6.742 5.561 4.375 -0.651 0.000  1.345  C4  AKG 7  
AKG C5  C5  C 0 1 N N N -8.026 6.368 4.484 0.110  0.000  2.645  C5  AKG 8  
AKG O3  O3  O 0 1 N N N -8.076 7.569 4.660 1.318  0.000  2.637  O3  AKG 9  
AKG O4  O4  O 0 1 N N N -9.109 5.636 4.358 -0.553 0.000  3.812  O4  AKG 10 
AKG HO2 HO2 H 0 1 N N N -4.693 6.785 6.926 0.107  0.000  -4.421 HO2 AKG 11 
AKG H31 1H3 H 0 1 N N N -5.626 7.102 5.497 0.961  0.890  0.229  H31 AKG 12 
AKG H32 2H3 H 0 1 N N N -5.452 7.265 3.819 0.961  -0.890 0.229  H32 AKG 13 
AKG H41 1H4 H 0 1 N N N -6.683 5.006 3.409 -1.278 -0.890 1.292  H41 AKG 14 
AKG H42 2H4 H 0 1 N N N -6.742 4.688 5.069 -1.278 0.890  1.292  H42 AKG 15 
AKG HO4 HO4 H 0 1 N N N -9.911 6.140 4.426 -0.064 0.000  4.646  HO4 AKG 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 
AKG C1 O1  DOUB N N 1  
AKG C1 O2  SING N N 2  
AKG C1 C2  SING N N 3  
AKG O2 HO2 SING N N 4  
AKG C2 O5  DOUB N N 5  
AKG C2 C3  SING N N 6  
AKG C3 C4  SING N N 7  
AKG C3 H31 SING N N 8  
AKG C3 H32 SING N N 9  
AKG C4 C5  SING N N 10 
AKG C4 H41 SING N N 11 
AKG C4 H42 SING N N 12 
AKG C5 O3  DOUB N N 13 
AKG C5 O4  SING N N 14 
AKG O4 HO4 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 
AKG SMILES           ACDLabs              10.04 O=C(O)C(=O)CCC(=O)O                                                 
AKG InChI            InChI                1.02b InChI=1/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/f/h7,9H 
AKG InChIKey         InChI                1.02b KPGXRSRHYNQIFN-AUDIXQRPCH                                           
AKG SMILES_CANONICAL CACTVS               3.341 OC(=O)CCC(=O)C(O)=O                                                 
AKG SMILES           CACTVS               3.341 OC(=O)CCC(=O)C(O)=O                                                 
AKG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC(=O)O)C(=O)C(=O)O                                               
AKG SMILES           "OpenEye OEToolkits" 1.5.0 C(CC(=O)O)C(=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 
AKG "SYSTEMATIC NAME" ACDLabs              10.04 "2-oxopentanedioic acid" 
AKG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-oxopentanedioic acid" 
# 
