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                    2023-11-03 
_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        Corina 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 N N N 80.714 24.110 -7.077 2.738  0.112  -0.000 C4  2KT 1  
2KT C3  C3  C 0 1 N N N N N N 80.022 22.890 -6.465 1.374  0.804  -0.000 C3  2KT 2  
2KT C2  C2  C 0 1 N N N N N N 80.919 22.137 -5.478 0.283  -0.236 -0.000 C2  2KT 3  
2KT O3  O3  O 0 1 N N N N N N 82.144 22.149 -5.589 0.568  -1.410 -0.000 O3  2KT 4  
2KT C   C1  C 0 1 N N N Y N Y 80.289 21.356 -4.319 -1.147 0.184  0.000  C1  2KT 5  
2KT OXT O1  O 0 1 N Y N Y N Y 79.328 21.821 -3.710 -2.121 -0.745 0.000  O1  2KT 6  
2KT O   O2  O 0 1 N N N Y N Y 80.777 20.281 -3.973 -1.433 1.362  0.000  O2  2KT 7  
2KT H41 H41 H 0 1 N N N N N N 80.027 24.610 -7.775 2.830  -0.510 0.890  H41 2KT 8  
2KT H42 H42 H 0 1 N N N N N N 80.998 24.810 -6.277 2.830  -0.510 -0.890 H42 2KT 9  
2KT H43 H43 H 0 1 N N N N N N 81.615 23.787 -7.619 3.527  0.864  -0.000 H43 2KT 10 
2KT H31 H31 H 0 1 N N N N N N 79.125 23.232 -5.928 1.282  1.427  0.890  H31 2KT 11 
2KT H32 H32 H 0 1 N N N N N N 79.746 22.203 -7.278 1.282  1.427  -0.890 H32 2KT 12 
2KT HXT HO1 H 0 1 N Y N Y N Y 79.085 21.233 -3.005 -3.034 -0.424 0.000  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  C   SING N N 9  
2KT C   OXT SING N N 10 
2KT C   O   DOUB N N 11 
2KT OXT HXT 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              12.01 "O=C(C(=O)O)CC"                                   
2KT SMILES_CANONICAL CACTVS               3.370 "CCC(=O)C(O)=O"                                   
2KT SMILES           CACTVS               3.370 "CCC(=O)C(O)=O"                                   
2KT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCC(=O)C(=O)O"                                   
2KT SMILES           "OpenEye OEToolkits" 1.7.0 "CCC(=O)C(=O)O"                                   
2KT InChI            InChI                1.03  "InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)" 
2KT InChIKey         InChI                1.03  TYEYBOSBBBHJIV-UHFFFAOYSA-N                       
# 
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              12.01 "2-oxobutanoic acid" 
2KT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-oxobutanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2KT "Create component"  2003-12-10 RCSB 
2KT "Modify descriptor" 2011-06-04 RCSB 
2KT "Modify synonyms"   2020-06-05 PDBE 
2KT "Modify backbone"   2023-11-03 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      2KT 
_pdbx_chem_comp_synonyms.name         "2-OXOBUTANOIC ACID" 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
#