data_DKA
# 
_chem_comp.id                                    DKA 
_chem_comp.name                                  "DECANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H20 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-07-17 
_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                         CRC 
_chem_comp.formula_weight                        172.265 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DKA 
_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        1E7E 
_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 
DKA C1   C1   C 0 1 N N N 23.791 8.609 13.139 0.071  0.000  -4.529 C1   DKA 1  
DKA O1   O1   O 0 1 N N N 24.623 9.351 13.712 1.279  0.000  -4.478 O1   DKA 2  
DKA C2   C2   C 0 1 N N N 24.256 7.240 12.641 -0.735 0.000  -3.256 C2   DKA 3  
DKA C3   C3   C 0 1 N N N 25.184 7.397 11.433 0.209  0.000  -2.053 C3   DKA 4  
DKA C4   C4   C 0 1 N N N 25.349 5.987 10.890 -0.610 0.000  -0.761 C4   DKA 5  
DKA C5   C5   C 0 1 N N N 25.311 5.962 9.369  0.335  0.000  0.442  C5   DKA 6  
DKA C6   C6   C 0 1 N N N 25.842 4.640 8.831  -0.484 0.000  1.734  C6   DKA 7  
DKA C7   C7   C 0 1 N N N 25.356 4.343 7.413  0.460  0.000  2.937  C7   DKA 8  
DKA C8   C8   C 0 1 N N N 24.402 3.154 7.384  -0.359 0.000  4.229  C8   DKA 9  
DKA C9   C9   C 0 1 N N N 23.329 3.321 6.321  0.586  0.000  5.432  C9   DKA 10 
DKA C10  C10  C 0 1 N N N 21.966 3.481 6.958  -0.233 0.000  6.724  C10  DKA 11 
DKA O2   O2   O 0 1 N N N 22.593 8.935 12.957 -0.550 0.000  -5.718 O2   DKA 12 
DKA H21  1H2  H 0 1 N N N 24.730 6.642 13.453 -1.364 -0.890 -3.224 H21  DKA 13 
DKA H22  2H2  H 0 1 N N N 23.396 6.565 12.419 -1.363 0.890  -3.224 H22  DKA 14 
DKA H31  1H3  H 0 1 N N N 24.826 8.135 10.678 0.838  0.890  -2.084 H31  DKA 15 
DKA H32  2H3  H 0 1 N N N 26.146 7.910 11.663 0.838  -0.890 -2.084 H32  DKA 16 
DKA H41  1H4  H 0 1 N N N 26.275 5.506 11.281 -1.238 -0.890 -0.729 H41  DKA 17 
DKA H42  2H4  H 0 1 N N N 24.594 5.292 11.327 -1.238 0.890  -0.729 H42  DKA 18 
DKA H51  1H5  H 0 1 N N N 24.290 6.184 8.979  0.963  0.890  0.410  H51  DKA 19 
DKA H52  2H5  H 0 1 N N N 25.852 6.831 8.929  0.963  -0.890 0.410  H52  DKA 20 
DKA H61  1H6  H 0 1 N N N 26.954 4.602 8.888  -1.113 -0.890 1.765  H61  DKA 21 
DKA H62  2H6  H 0 1 N N N 25.597 3.799 9.521  -1.113 0.890  1.765  H62  DKA 22 
DKA H71  1H7  H 0 1 N N N 24.898 5.244 6.942  1.089  0.890  2.905  H71  DKA 23 
DKA H72  2H7  H 0 1 N N N 26.210 4.196 6.711  1.089  -0.890 2.905  H72  DKA 24 
DKA H81  1H8  H 0 1 N N N 24.953 2.193 7.257  -0.987 -0.890 4.261  H81  DKA 25 
DKA H82  2H8  H 0 1 N N N 23.954 2.967 8.387  -0.987 0.890  4.261  H82  DKA 26 
DKA H91  1H9  H 0 1 N N N 23.562 4.161 5.626  1.214  0.890  5.401  H91  DKA 27 
DKA H92  2H9  H 0 1 N N N 23.344 2.485 5.582  1.214  -0.890 5.401  H92  DKA 28 
DKA H101 1H10 H 0 0 N N N 21.178 3.603 6.178  0.439  0.000  7.582  H101 DKA 29 
DKA H102 2H10 H 0 0 N N N 21.732 2.640 7.652  -0.862 0.890  6.756  H102 DKA 30 
DKA H103 3H10 H 0 0 N N N 21.950 4.316 7.696  -0.862 -0.890 6.756  H103 DKA 31 
DKA HO2  HO2  H 0 1 N N N 21.962 8.372 12.522 -0.032 0.000  -6.535 HO2  DKA 32 
# 
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 
DKA C1  O1   DOUB N N 1  
DKA C1  C2   SING N N 2  
DKA C1  O2   SING N N 3  
DKA C2  C3   SING N N 4  
DKA C2  H21  SING N N 5  
DKA C2  H22  SING N N 6  
DKA C3  C4   SING N N 7  
DKA C3  H31  SING N N 8  
DKA C3  H32  SING N N 9  
DKA C4  C5   SING N N 10 
DKA C4  H41  SING N N 11 
DKA C4  H42  SING N N 12 
DKA C5  C6   SING N N 13 
DKA C5  H51  SING N N 14 
DKA C5  H52  SING N N 15 
DKA C6  C7   SING N N 16 
DKA C6  H61  SING N N 17 
DKA C6  H62  SING N N 18 
DKA C7  C8   SING N N 19 
DKA C7  H71  SING N N 20 
DKA C7  H72  SING N N 21 
DKA C8  C9   SING N N 22 
DKA C8  H81  SING N N 23 
DKA C8  H82  SING N N 24 
DKA C9  C10  SING N N 25 
DKA C9  H91  SING N N 26 
DKA C9  H92  SING N N 27 
DKA C10 H101 SING N N 28 
DKA C10 H102 SING N N 29 
DKA C10 H103 SING N N 30 
DKA O2  HO2  SING N N 31 
# 
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 
DKA SMILES           ACDLabs              10.04 O=C(O)CCCCCCCCC                                                          
DKA InChI            InChI                1.02b InChI=1/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/f/h11H 
DKA InChIKey         InChI                1.02b GHVNFZFCNZKVNT-WXRBYKJCCC                                                
DKA SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCC(O)=O                                                          
DKA SMILES           CACTVS               3.341 CCCCCCCCCC(O)=O                                                          
DKA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCC(=O)O                                                          
DKA SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCC(=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 
DKA "SYSTEMATIC NAME" ACDLabs              10.04 "decanoic acid" 
DKA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "decanoic acid" 
# 
