data_OOA
# 
_chem_comp.id                                    OOA 
_chem_comp.name                                  "3-OXOOCTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H14 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-06-25 
_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                        158.195 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OOA 
_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                  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 
OOA C1    C1    C 0 1 N N N 58.529 29.414 130.676 -0.036 0.000  -3.233 C1    OOA 1  
OOA C2    C2    C 0 1 N N N 59.020 30.528 129.802 -0.959 0.000  -2.041 C2    OOA 2  
OOA C3    C3    C 0 1 N N N 60.527 30.538 129.662 -0.143 0.000  -0.774 C3    OOA 3  
OOA C4    C4    C 0 1 N N N 61.377 31.304 130.669 -0.832 0.000  0.565  C4    OOA 4  
OOA O1    O1    O 0 1 N N N 61.048 29.921 128.742 1.062  0.000  -0.833 O1    OOA 5  
OOA C5    C5    C 0 1 N N N 62.424 32.202 130.020 0.216  0.000  1.678  C5    OOA 6  
OOA C6    C6    C 0 1 N N N 62.675 33.365 130.967 -0.483 0.000  3.039  C6    OOA 7  
OOA C7    C7    C 0 1 N N N 62.693 34.708 130.248 0.566  0.000  4.152  C7    OOA 8  
OOA C8    C8    C 0 1 N N N 64.087 35.287 130.414 -0.133 0.000  5.513  C8    OOA 9  
OOA O3    O3    O 0 1 N N N 58.217 28.367 130.155 1.160  0.000  -3.070 O3    OOA 10 
OOA O31   O31   O 0 1 N Y N 58.921 29.381 131.948 -0.545 0.000  -4.475 O31   OOA 11 
OOA H2C1  1H2C  H 0 0 N N N 58.645 31.514 130.162 -1.588 -0.890 -2.069 H2C1  OOA 12 
OOA H2C2  2H2C  H 0 0 N N N 58.525 30.501 128.803 -1.588 0.890  -2.069 H2C2  OOA 13 
OOA H4C1  1H4C  H 0 0 N N N 61.852 30.606 131.397 -1.456 -0.890 0.653  H4C1  OOA 14 
OOA H4C2  2H4C  H 0 0 N N N 60.733 31.889 131.366 -1.456 0.890  0.653  H4C2  OOA 15 
OOA H5C1  1H5C  H 0 0 N N N 62.140 32.530 128.993 0.839  0.890  1.590  H5C1  OOA 16 
OOA H5C2  2H5C  H 0 0 N N N 63.356 31.656 129.745 0.839  -0.890 1.590  H5C2  OOA 17 
OOA H6C1  1H6C  H 0 0 N N N 63.611 33.211 131.553 -1.106 -0.890 3.127  H6C1  OOA 18 
OOA H6C2  2H6C  H 0 0 N N N 61.938 33.368 131.804 -1.106 0.890  3.127  H6C2  OOA 19 
OOA H7C1  1H7C  H 0 0 N N N 61.889 35.399 130.593 1.189  0.890  4.064  H7C1  OOA 20 
OOA H7C2  2H7C  H 0 0 N N N 62.374 34.637 129.182 1.189  -0.890 4.064  H7C2  OOA 21 
OOA H8C1  1H8C  H 0 0 N N N 64.100 36.270 129.888 0.613  0.000  6.306  H8C1  OOA 22 
OOA H8C2  2H8C  H 0 0 N N N 64.891 34.596 130.069 -0.756 0.890  5.601  H8C2  OOA 23 
OOA H8C3  3H8C  H 0 0 N N N 64.407 35.358 131.480 -0.756 -0.890 5.601  H8C3  OOA 24 
OOA "HO'" "HO'" H 0 1 N N N 58.610 28.675 132.502 0.046  0.000  -5.240 "HO'" OOA 25 
# 
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 
OOA C1  C2    SING N N 1  
OOA C1  O3    DOUB N N 2  
OOA C1  O31   SING N N 3  
OOA C2  C3    SING N N 4  
OOA C2  H2C1  SING N N 5  
OOA C2  H2C2  SING N N 6  
OOA C3  C4    SING N N 7  
OOA C3  O1    DOUB N N 8  
OOA C4  C5    SING N N 9  
OOA C4  H4C1  SING N N 10 
OOA C4  H4C2  SING N N 11 
OOA C5  C6    SING N N 12 
OOA C5  H5C1  SING N N 13 
OOA C5  H5C2  SING N N 14 
OOA C6  C7    SING N N 15 
OOA C6  H6C1  SING N N 16 
OOA C6  H6C2  SING N N 17 
OOA C7  C8    SING N N 18 
OOA C7  H7C1  SING N N 19 
OOA C7  H7C2  SING N N 20 
OOA C8  H8C1  SING N N 21 
OOA C8  H8C2  SING N N 22 
OOA C8  H8C3  SING N N 23 
OOA O31 "HO'" SING N N 24 
# 
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 
OOA SMILES           ACDLabs              10.04 O=C(O)CC(=O)CCCCC                                                    
OOA InChI            InChI                1.02b InChI=1/C8H14O3/c1-2-3-4-5-7(9)6-8(10)11/h2-6H2,1H3,(H,10,11)/f/h10H 
OOA InChIKey         InChI                1.02b FWNRRWJFOZIGQZ-KZFATGLACV                                            
OOA SMILES_CANONICAL CACTVS               3.341 CCCCCC(=O)CC(O)=O                                                    
OOA SMILES           CACTVS               3.341 CCCCCC(=O)CC(O)=O                                                    
OOA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCC(=O)CC(=O)O                                                    
OOA SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCC(=O)CC(=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 
OOA "SYSTEMATIC NAME" ACDLabs              10.04 "3-oxooctanoic acid" 
OOA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-oxooctanoic acid" 
# 
