data_4AT
# 
_chem_comp.id                                    4AT 
_chem_comp.name                                  "5-OXOHEXANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H10 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "4-ACETYLBUTYRIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-02-28 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        130.142 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4AT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_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                  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 
4AT C    C    C 0 1 N N N 24.463 27.875 12.732 0.412  -3.023 -3.093 C    4AT 1  
4AT O1   O1   O 0 1 N N N 24.796 28.100 13.812 0.345  -1.811 -2.937 O1   4AT 2  
4AT O2   O2   O 0 1 N N N 24.497 28.693 11.720 -0.543 -3.747 -3.728 O2   4AT 3  
4AT CA   CA   C 0 1 N N N 23.915 26.478 12.369 1.550  -3.876 -2.588 CA   4AT 4  
4AT CB   CB   C 0 1 N N N 25.070 25.598 11.874 2.261  -3.286 -1.371 CB   4AT 5  
4AT CG   CG   C 0 1 N N N 24.648 24.235 12.029 1.382  -3.203 -0.125 CG   4AT 6  
4AT C2A  C2A  C 0 1 N N N 24.793 21.857 11.931 1.348  -2.708 2.413  C2A  4AT 7  
4AT C1A  C1A  C 0 1 N N N 25.393 23.199 11.701 2.115  -2.737 1.117  C1A  4AT 8  
4AT OAC  OAC  O 0 1 N N N 26.520 23.302 11.231 3.296  -2.390 1.067  OAC  4AT 9  
4AT HO2  HO2  H 0 1 N N N 24.846 29.531 12.001 -1.306 -3.228 -4.062 HO2  4AT 10 
4AT HA1  1HA  H 0 1 N N N 23.457 26.019 13.258 1.161  -4.876 -2.364 HA1  4AT 11 
4AT HA2  2HA  H 0 1 N N N 23.156 26.572 11.578 2.259  -4.003 -3.415 HA2  4AT 12 
4AT HB1  1HB  H 0 1 N N N 25.290 25.813 10.818 2.685  -2.304 -1.609 HB1  4AT 13 
4AT HB2  2HB  H 0 1 N N N 25.988 25.794 12.448 3.108  -3.942 -1.134 HB2  4AT 14 
4AT HG1  1HG  H 0 1 N N N 24.455 24.117 13.105 0.529  -2.537 -0.299 HG1  4AT 15 
4AT HG2  2HG  H 0 1 N N N 23.836 24.168 11.290 0.965  -4.192 0.100  HG2  4AT 16 
4AT H2A1 1H2A H 0 0 N N N 24.645 21.351 10.966 0.384  -2.216 2.261  H2A1 4AT 17 
4AT H2A2 2H2A H 0 0 N N N 25.467 21.257 12.560 1.912  -2.138 3.157  H2A2 4AT 18 
4AT H2A3 3H2A H 0 0 N N N 23.823 21.971 12.437 1.200  -3.724 2.782  H2A3 4AT 19 
# 
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 
4AT C   O1   DOUB N N 1  
4AT C   O2   SING N N 2  
4AT C   CA   SING N N 3  
4AT O2  HO2  SING N N 4  
4AT CA  CB   SING N N 5  
4AT CA  HA1  SING N N 6  
4AT CA  HA2  SING N N 7  
4AT CB  CG   SING N N 8  
4AT CB  HB1  SING N N 9  
4AT CB  HB2  SING N N 10 
4AT CG  C1A  SING N N 11 
4AT CG  HG1  SING N N 12 
4AT CG  HG2  SING N N 13 
4AT C2A C1A  SING N N 14 
4AT C2A H2A1 SING N N 15 
4AT C2A H2A2 SING N N 16 
4AT C2A H2A3 SING N N 17 
4AT C1A OAC  DOUB N N 18 
# 
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 
4AT SMILES           ACDLabs              10.04 O=C(C)CCCC(=O)O                                             
4AT InChI            InChI                1.02b InChI=1/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)/f/h8H 
4AT InChIKey         InChI                1.02b MGTZCLMLSSAXLD-FZOZFQFYCJ                                   
4AT SMILES_CANONICAL CACTVS               3.341 CC(=O)CCCC(O)=O                                             
4AT SMILES           CACTVS               3.341 CC(=O)CCCC(O)=O                                             
4AT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)CCCC(=O)O                                             
4AT SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)CCCC(=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 
4AT "SYSTEMATIC NAME" ACDLabs              10.04 "5-oxohexanoic acid" 
4AT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-oxohexanoic acid" 
# 
