data_2KT
# 
_chem_comp.id                                    2KT 
_chem_comp.name                                  "2-KETOBUTYRIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-OXOBUTANOIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-12-10 
_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                        102.089 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2KT 
_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        ? 
_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 
2KT C4  C4  C 0 1 N N N 80.714 24.110 -7.077 0.110  0.000  2.738  C4  2KT 1  
2KT C3  C3  C 0 1 N N N 80.022 22.890 -6.465 0.803  0.000  1.374  C3  2KT 2  
2KT C2  C2  C 0 1 N N N 80.919 22.137 -5.478 -0.235 0.000  0.282  C2  2KT 3  
2KT O3  O3  O 0 1 N N N 82.144 22.149 -5.589 -1.409 0.000  0.566  O3  2KT 4  
2KT C1  C1  C 0 1 N N N 80.289 21.356 -4.319 0.185  0.000  -1.147 C1  2KT 5  
2KT O1  O1  O 0 1 N N N 79.328 21.821 -3.710 -0.742 0.000  -2.121 O1  2KT 6  
2KT O2  O2  O 0 1 N N N 80.777 20.281 -3.973 1.364  0.000  -1.432 O2  2KT 7  
2KT H41 1H4 H 0 1 N N N 80.061 24.658 -7.795 0.862  0.000  3.527  H41 2KT 8  
2KT H42 2H4 H 0 1 N N N 81.097 24.792 -6.283 -0.512 0.890  2.829  H42 2KT 9  
2KT H43 3H4 H 0 1 N N N 81.681 23.825 -7.552 -0.512 -0.890 2.829  H43 2KT 10 
2KT H31 1H3 H 0 1 N N N 79.054 23.175 -5.989 1.426  0.890  1.283  H31 2KT 11 
2KT H32 2H3 H 0 1 N N N 79.638 22.207 -7.258 1.426  -0.890 1.283  H32 2KT 12 
2KT HO1 HO1 H 0 1 N N N 78.937 21.337 -2.991 -0.469 0.000  -3.049 HO1 2KT 13 
# 
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 
2KT C4 C3  SING N N 1  
2KT C4 H41 SING N N 2  
2KT C4 H42 SING N N 3  
2KT C4 H43 SING N N 4  
2KT C3 C2  SING N N 5  
2KT C3 H31 SING N N 6  
2KT C3 H32 SING N N 7  
2KT C2 O3  DOUB N N 8  
2KT C2 C1  SING N N 9  
2KT C1 O1  SING N N 10 
2KT C1 O2  DOUB N N 11 
2KT O1 HO1 SING N N 12 
# 
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 
2KT SMILES           ACDLabs              10.04 O=C(C(=O)O)CC                                        
2KT InChI            InChI                1.02b InChI=1/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/f/h6H 
2KT InChIKey         InChI                1.02b TYEYBOSBBBHJIV-BRMMOCHJCF                            
2KT SMILES_CANONICAL CACTVS               3.341 CCC(=O)C(O)=O                                        
2KT SMILES           CACTVS               3.341 CCC(=O)C(O)=O                                        
2KT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCC(=O)C(=O)O                                        
2KT SMILES           "OpenEye OEToolkits" 1.5.0 CCC(=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 
2KT "SYSTEMATIC NAME" ACDLabs              10.04 "2-oxobutanoic acid" 
2KT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-oxobutanoic acid" 
# 
