data_OCX
# 
_chem_comp.id                                    OCX 
_chem_comp.name                                  "(5E,11E,14E)-8-oxoicosa-5,9,11,14-tetraenoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H30 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "8-oxo-eicosatetraenoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-03-17 
_chem_comp.pdbx_modified_date                    2009-02-20 
_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                        318.450 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OCX 
_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        2ZK3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
OCX C1   C1   C 0 1 N N N 32.441 28.879 38.661 9.653  4.199  0.246  C1   OCX 1  
OCX C2   C2   C 0 1 N N N 31.576 29.979 38.040 8.831  3.046  0.825  C2   OCX 2  
OCX C3   C3   C 0 1 N N N 32.044 31.364 38.476 8.393  2.114  -0.306 C3   OCX 3  
OCX C4   C4   C 0 1 N N N 32.844 32.068 37.380 7.571  0.961  0.273  C4   OCX 4  
OCX C5   C5   C 0 1 N N N 32.718 33.596 37.484 7.133  0.028  -0.859 C5   OCX 5  
OCX C6   C6   C 0 1 N N N 33.791 34.252 36.856 6.323  -1.108 -0.288 C6   OCX 6  
OCX C7   C7   C 0 1 N N N 34.526 35.213 37.573 5.121  -1.350 -0.748 C7   OCX 7  
OCX C8   C8   C 0 1 N N N 35.599 35.898 36.978 4.311  -2.486 -0.178 C8   OCX 8  
OCX C9   C9   C 0 1 N N N 35.629 37.235 37.399 2.981  -1.964 0.300  C9   OCX 9  
OCX C10  C10  C 0 1 N N N 36.783 37.771 37.991 1.848  -2.510 -0.152 C10  OCX 10 
OCX C11  C11  C 0 1 N N N 36.845 39.256 38.472 0.558  -2.003 0.312  C11  OCX 11 
OCX C13  C13  C 0 1 N N N 37.500 40.136 37.369 -0.593 -2.557 -0.148 C13  OCX 12 
OCX C14  C14  C 0 1 N N N 36.525 40.842 36.376 -1.836 -2.070 0.299  C14  OCX 13 
OCX O15  O15  O 0 1 N N N 35.328 40.487 36.373 -1.878 -1.154 1.095  O15  OCX 14 
OCX C16  C16  C 0 1 N N N 36.989 41.956 35.423 -3.114 -2.684 -0.212 C16  OCX 15 
OCX C17  C17  C 0 1 N N N 37.968 41.518 34.519 -4.293 -1.987 0.417  C17  OCX 16 
OCX C18  C18  C 0 1 N N N 37.682 41.439 33.160 -5.223 -1.462 -0.342 C18  OCX 17 
OCX C19  C19  C 0 1 N N N 38.635 41.016 32.252 -6.402 -0.764 0.287  C19  OCX 18 
OCX C20  C20  C 0 1 N N N 39.604 42.142 31.912 -6.513 0.655  -0.274 C20  OCX 19 
OCX C21  C21  C 0 1 N N N 40.497 41.781 30.706 -7.710 1.363  0.363  C21  OCX 20 
OCX C22  C22  C 0 1 N N N 41.710 40.873 31.084 -7.819 2.761  -0.189 C22  OCX 21 
OCX O23  O23  O 0 1 N N N 42.010 40.700 32.471 -8.802 3.573  0.229  O23  OCX 22 
OCX O24  O24  O 0 1 N N N 42.340 40.362 30.125 -7.021 3.151  -1.009 O24  OCX 23 
OCX H1   H1   H 0 1 N N N 32.648 28.105 37.907 10.533 3.801  -0.258 H1   OCX 24 
OCX H1A  H1A  H 0 1 N N N 33.389 29.313 39.012 9.046  4.755  -0.468 H1A  OCX 25 
OCX H1B  H1B  H 0 1 N N N 31.907 28.429 39.511 9.965  4.864  1.052  H1B  OCX 26 
OCX H2   H2   H 0 1 N N N 31.644 29.909 36.944 9.438  2.490  1.540  H2   OCX 27 
OCX H2A  H2A  H 0 1 N N N 30.539 29.839 38.378 7.950  3.445  1.329  H2A  OCX 28 
OCX H3   H3   H 0 1 N N N 31.161 31.975 38.715 7.786  2.670  -1.021 H3   OCX 29 
OCX H3A  H3A  H 0 1 N N N 32.698 31.244 39.352 9.274  1.715  -0.810 H3A  OCX 30 
OCX H4   H4   H 0 1 N N N 33.904 31.792 37.482 8.178  0.405  0.987  H4   OCX 31 
OCX H4A  H4A  H 0 1 N N N 32.446 31.753 36.404 6.690  1.359  0.776  H4A  OCX 32 
OCX H5   H5   H 0 1 N N N 31.781 33.907 36.998 6.526  0.584  -1.573 H5   OCX 33 
OCX H5A  H5A  H 0 1 N N N 32.725 33.869 38.549 8.014  -0.370 -1.362 H5A  OCX 34 
OCX H6   H6   H 0 1 N N N 34.048 34.020 35.833 6.734  -1.722 0.499  H6   OCX 35 
OCX H7   H7   H 0 1 N N N 34.261 35.428 38.598 4.710  -0.736 -1.536 H7   OCX 36 
OCX H8   H8   H 0 1 N N N 36.541 35.409 37.267 4.150  -3.240 -0.948 H8   OCX 37 
OCX H8A  H8A  H 0 1 N N N 35.472 35.874 35.886 4.849  -2.931 0.659  H8A  OCX 38 
OCX H9   H9   H 0 1 N N N 34.757 37.858 37.267 2.943  -1.150 1.008  H9   OCX 39 
OCX H10  H10  H 0 1 N N N 37.651 37.141 38.117 1.886  -3.324 -0.860 H10  OCX 40 
OCX H11  H11  H 0 1 N N N 36.488 39.617 39.425 0.520  -1.189 1.020  H11  OCX 41 
OCX H13  H13  H 0 1 N N N 38.571 40.252 37.295 -0.555 -3.372 -0.856 H13  OCX 42 
OCX H16  H16  H 0 1 N N N 36.119 42.309 34.850 -3.162 -2.576 -1.295 H16  OCX 43 
OCX H16A H16A H 0 0 N N N 37.431 42.757 36.034 -3.137 -3.743 0.049  H16A OCX 44 
OCX H17  H17  H 0 1 N N N 38.948 41.241 34.880 -4.370 -1.919 1.492  H17  OCX 45 
OCX H18  H18  H 0 1 N N N 36.698 41.713 32.808 -5.146 -1.530 -1.417 H18  OCX 46 
OCX H19  H19  H 0 1 N N N 39.199 40.179 32.690 -7.314 -1.317 0.060  H19  OCX 47 
OCX H19A H19A H 0 0 N N N 38.125 40.701 31.329 -6.264 -0.718 1.367  H19A OCX 48 
OCX H20  H20  H 0 1 N N N 39.025 43.044 31.666 -5.601 1.207  -0.048 H20  OCX 49 
OCX H20A H20A H 0 0 N N N 40.254 42.312 32.783 -6.651 0.609  -1.355 H20A OCX 50 
OCX H21  H21  H 0 1 N N N 39.881 41.243 29.971 -8.622 0.811  0.137  H21  OCX 51 
OCX H21A H21A H 0 0 N N N 40.904 42.722 30.307 -7.571 1.409  1.444  H21A OCX 52 
OCX H30  H30  H 0 1 N N N 42.767 40.133 32.563 -8.831 4.461  -0.154 H30  OCX 53 
# 
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 
OCX C1  C2   SING N N 1  
OCX C1  H1   SING N N 2  
OCX C1  H1A  SING N N 3  
OCX C1  H1B  SING N N 4  
OCX C2  C3   SING N N 5  
OCX C2  H2   SING N N 6  
OCX C2  H2A  SING N N 7  
OCX C3  C4   SING N N 8  
OCX C3  H3   SING N N 9  
OCX C3  H3A  SING N N 10 
OCX C4  C5   SING N N 11 
OCX C4  H4   SING N N 12 
OCX C4  H4A  SING N N 13 
OCX C5  C6   SING N N 14 
OCX C5  H5   SING N N 15 
OCX C5  H5A  SING N N 16 
OCX C6  C7   DOUB N E 17 
OCX C6  H6   SING N N 18 
OCX C7  C8   SING N N 19 
OCX C7  H7   SING N N 20 
OCX C8  C9   SING N N 21 
OCX C8  H8   SING N N 22 
OCX C8  H8A  SING N N 23 
OCX C9  C10  DOUB N E 24 
OCX C9  H9   SING N N 25 
OCX C10 C11  SING N N 26 
OCX C10 H10  SING N N 27 
OCX C11 C13  DOUB N E 28 
OCX C11 H11  SING N N 29 
OCX C13 C14  SING N N 30 
OCX C13 H13  SING N N 31 
OCX C14 O15  DOUB N N 32 
OCX C14 C16  SING N N 33 
OCX C16 C17  SING N N 34 
OCX C16 H16  SING N N 35 
OCX C16 H16A SING N N 36 
OCX C17 C18  DOUB N E 37 
OCX C17 H17  SING N N 38 
OCX C18 C19  SING N N 39 
OCX C18 H18  SING N N 40 
OCX C19 C20  SING N N 41 
OCX C19 H19  SING N N 42 
OCX C19 H19A SING N N 43 
OCX C20 C21  SING N N 44 
OCX C20 H20  SING N N 45 
OCX C20 H20A SING N N 46 
OCX C21 C22  SING N N 47 
OCX C21 H21  SING N N 48 
OCX C21 H21A SING N N 49 
OCX C22 O23  SING N N 50 
OCX C22 O24  DOUB N N 51 
OCX O23 H30  SING N N 52 
# 
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 
OCX SMILES           ACDLabs              10.04 O=C(\C=C\C=C\C/C=C/CCCCC)C/C=C/CCCC(=O)O                                                                                                                             
OCX InChI            InChI                1.02b InChI=1/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6+,10-9+,14-11+,16-13?/f/h22H 
OCX InChIKey         InChI                1.02b ULAXHDZCBOQYGV-IRVCVJHJDJ                                                                                                                                            
OCX SMILES_CANONICAL CACTVS               3.341 CCCCC\C=C\C\C=C\C=C\C(=O)C\C=C\CCCC(O)=O                                                                                                                             
OCX SMILES           CACTVS               3.341 CCCCCC=CCC=CC=CC(=O)CC=CCCCC(O)=O                                                                                                                                    
OCX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCC\C=C\C\C=C\C=CC(=O)C\C=C\CCCC(=O)O                                                                                                                              
OCX SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCC=CCC=CC=CC(=O)CC=CCCCC(=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 
OCX "SYSTEMATIC NAME" ACDLabs              10.04 "(5E,9E,11E,14E)-8-oxoicosa-5,9,11,14-tetraenoic acid" 
OCX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5E,11E,14E)-8-oxoicosa-5,9,11,14-tetraenoic acid"    
# 
