data_6OC
# 
_chem_comp.id                                    6OC 
_chem_comp.name                                  "(8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C18 H30 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-06-02 
_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                        310.428 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6OC 
_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        2VV4 
_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 
6OC C18  C18  C 0 1 N N N 14.616 22.867 7.941  -6.347 5.013  0.411  C18  6OC 1  
6OC C17  C17  C 0 1 N N N 13.219 22.299 8.068  -6.440 3.722  -0.404 C17  6OC 2  
6OC C16  C16  C 0 1 N N N 13.069 21.503 9.359  -5.856 2.563  0.407  C16  6OC 3  
6OC C15  C15  C 0 1 N N N 13.123 20.004 9.086  -5.949 1.272  -0.408 C15  6OC 4  
6OC C14  C14  C 0 1 N N N 14.515 19.449 9.363  -5.364 0.114  0.404  C14  6OC 5  
6OC C13  C13  C 0 1 N N N 14.442 17.946 9.485  -5.456 -1.158 -0.399 C13  6OC 6  
6OC C12  C12  C 0 1 N N N 15.147 17.319 10.423 -4.389 -1.897 -0.579 C12  6OC 7  
6OC C11  C11  C 0 1 N N N 16.020 18.112 11.366 -3.114 -1.572 0.156  C11  6OC 8  
6OC C10  C10  C 0 1 N N N 17.433 18.148 10.834 -2.636 -2.795 0.896  C10  6OC 9  
6OC C9   C9   C 0 1 N N N 18.460 17.974 11.661 -1.406 -3.218 0.736  C9   6OC 10 
6OC C8   C8   C 0 1 N N R 18.213 17.741 13.132 -0.421 -2.391 -0.049 C8   6OC 11 
6OC C7   C7   C 0 1 N N N 18.935 16.473 13.573 0.845  -2.181 0.783  C7   6OC 12 
6OC C6   C6   C 0 1 N N N 18.657 16.219 15.036 1.780  -1.253 0.049  C6   6OC 13 
6OC O3   O3   O 0 1 N N N 17.549 15.856 15.395 1.465  -0.807 -1.028 O3   6OC 14 
6OC C5   C5   C 0 1 N N N 19.757 16.416 16.051 3.107  -0.883 0.660  C5   6OC 15 
6OC C4   C4   C 0 1 N N N 19.243 16.043 17.436 3.856  0.062  -0.282 C4   6OC 16 
6OC C3   C3   C 0 1 N N N 18.180 17.029 17.907 5.203  0.438  0.338  C3   6OC 17 
6OC C2   C2   C 0 1 N N N 18.806 18.362 18.297 5.952  1.383  -0.603 C2   6OC 18 
6OC C1   C1   C 0 1 N N N 19.008 18.405 19.793 7.279  1.753  0.007  C1   6OC 19 
6OC O1   O1   O 0 1 N N N 20.098 18.826 20.236 7.594  1.307  1.085  O1   6OC 20 
6OC O2   O2   O 0 1 N N N 18.077 18.018 20.532 8.111  2.579  -0.646 O2   6OC 21 
6OC OXT  OXT  O 0 1 N Y N 18.956 19.146 14.024 -0.088 -3.071 -1.261 OXT  6OC 22 
6OC H181 1H18 H 0 0 N N N 14.861 23.005 6.878  -6.763 5.838  -0.167 H181 6OC 23 
6OC H182 2H18 H 0 0 N N N 14.666 23.837 8.457  -6.909 4.899  1.338  H182 6OC 24 
6OC H183 3H18 H 0 0 N N N 15.337 22.172 8.396  -5.303 5.222  0.643  H183 6OC 25 
6OC H171 1H17 H 0 0 N N N 12.495 23.127 8.072  -7.484 3.512  -0.636 H171 6OC 26 
6OC H172 2H17 H 0 0 N N N 13.034 21.627 7.217  -5.878 3.836  -1.331 H172 6OC 27 
6OC H161 1H16 H 0 0 N N N 13.888 21.772 10.042 -4.812 2.773  0.639  H161 6OC 28 
6OC H162 2H16 H 0 0 N N N 12.094 21.743 9.809  -6.418 2.449  1.334  H162 6OC 29 
6OC H151 1H15 H 0 0 N N N 12.399 19.495 9.739  -6.993 1.063  -0.639 H151 6OC 30 
6OC H152 2H15 H 0 0 N N N 12.880 19.830 8.027  -5.386 1.386  -1.334 H152 6OC 31 
6OC H141 1H14 H 0 0 N N N 15.188 19.718 8.536  -4.320 0.323  0.635  H141 6OC 32 
6OC H142 2H14 H 0 0 N N N 14.900 19.875 10.301 -5.926 -0.001 1.331  H142 6OC 33 
6OC H13  H13  H 0 1 N N N 13.817 17.379 8.810  -6.400 -1.461 -0.826 H13  6OC 34 
6OC H12  H12  H 0 1 N N N 15.095 16.244 10.510 -4.423 -2.739 -1.255 H12  6OC 35 
6OC H111 1H11 H 0 0 N N N 15.633 19.138 11.448 -2.353 -1.259 -0.558 H111 6OC 36 
6OC H112 2H11 H 0 0 N N N 16.014 17.637 12.358 -3.300 -0.767 0.866  H112 6OC 37 
6OC H10  H10  H 0 1 N N N 17.610 18.315 9.782  -3.306 -3.322 1.559  H10  6OC 38 
6OC H9   H9   H 0 1 N N N 19.470 17.999 11.280 -1.099 -4.159 1.167  H9   6OC 39 
6OC H8   H8   H 0 1 N N N 17.136 17.645 13.334 -0.865 -1.424 -0.285 H8   6OC 40 
6OC H7C1 1H7C H 0 0 N N N 18.576 15.620 12.978 0.580  -1.742 1.745  H7C1 6OC 41 
6OC H7C2 2H7C H 0 0 N N N 20.018 16.595 13.421 1.338  -3.140 0.944  H7C2 6OC 42 
6OC H5C1 1H5C H 0 0 N N N 20.613 15.775 15.793 2.942  -0.388 1.616  H5C1 6OC 43 
6OC H5C2 2H5C H 0 0 N N N 20.073 17.469 16.049 3.700  -1.785 0.816  H5C2 6OC 44 
6OC H4C1 1H4C H 0 0 N N N 18.803 15.036 17.395 4.021  -0.433 -1.238 H4C1 6OC 45 
6OC H4C2 2H4C H 0 0 N N N 20.085 16.070 18.143 3.263  0.964  -0.437 H4C2 6OC 46 
6OC H3C1 1H3C H 0 0 N N N 17.461 17.197 17.091 5.038  0.933  1.295  H3C1 6OC 47 
6OC H3C2 2H3C H 0 0 N N N 17.675 16.607 18.788 5.795  -0.464 0.494  H3C2 6OC 48 
6OC H2C1 1H2C H 0 0 N N N 19.777 18.472 17.793 6.117  0.888  -1.560 H2C1 6OC 49 
6OC H2C2 2H2C H 0 0 N N N 18.140 19.183 17.993 5.359  2.285  -0.759 H2C2 6OC 50 
6OC H2   H2   H 0 1 N N N 18.339 18.100 21.441 8.951  2.787  -0.215 H2   6OC 51 
6OC HOT1 1HOT H 0 0 N N N 19.085 18.910 14.935 0.313  -3.941 -1.126 HOT1 6OC 52 
# 
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 
6OC C18 C17  SING N N 1  
6OC C17 C16  SING N N 2  
6OC C16 C15  SING N N 3  
6OC C15 C14  SING N N 4  
6OC C14 C13  SING N N 5  
6OC C13 C12  DOUB N N 6  
6OC C12 C11  SING N N 7  
6OC C11 C10  SING N N 8  
6OC C10 C9   DOUB N N 9  
6OC C9  C8   SING N N 10 
6OC C8  C7   SING N N 11 
6OC C7  C6   SING N N 12 
6OC C6  O3   DOUB N N 13 
6OC C6  C5   SING N N 14 
6OC C5  C4   SING N N 15 
6OC C4  C3   SING N N 16 
6OC C3  C2   SING N Z 17 
6OC C2  C1   SING N N 18 
6OC C1  O1   DOUB N N 19 
6OC C1  O2   SING N N 20 
6OC C18 H181 SING N N 21 
6OC C18 H182 SING N N 22 
6OC C18 H183 SING N N 23 
6OC C17 H171 SING N Z 24 
6OC C17 H172 SING N N 25 
6OC C16 H161 SING N N 26 
6OC C16 H162 SING N N 27 
6OC C15 H151 SING N N 28 
6OC C15 H152 SING N N 29 
6OC C14 H141 SING N N 30 
6OC C14 H142 SING N N 31 
6OC C13 H13  SING N N 32 
6OC C12 H12  SING N N 33 
6OC C11 H111 SING N N 34 
6OC C11 H112 SING N N 35 
6OC C10 H10  SING N N 36 
6OC C9  H9   SING N N 37 
6OC C8  H8   SING N N 38 
6OC C7  H7C1 SING N N 39 
6OC C7  H7C2 SING N N 40 
6OC C5  H5C1 SING N N 41 
6OC C5  H5C2 SING N N 42 
6OC C4  H4C1 SING N N 43 
6OC C4  H4C2 SING N N 44 
6OC C3  H3C1 SING N N 45 
6OC C3  H3C2 SING N N 46 
6OC C2  H2C1 SING N N 47 
6OC C2  H2C2 SING N N 48 
6OC O2  H2   SING N N 49 
6OC OXT HOT1 SING N N 50 
6OC OXT C8   SING N N 51 
# 
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 
6OC SMILES           ACDLabs              10.04 O=C(O)CCCCC(=O)CC(O)\C=C/C\C=C/CCCCC                                                                                                                        
6OC InChI            InChI                1.02b InChI=1/C18H30O4/c1-2-3-4-5-6-7-8-9-12-16(19)15-17(20)13-10-11-14-18(21)22/h6-7,9,12,16,19H,2-5,8,10-11,13-15H2,1H3,(H,21,22)/b7-6-,12-9-/t16-/m0/s1/f/h21H 
6OC InChIKey         InChI                1.02b MLHUENSFQCPBQH-PGKSOVCWDT                                                                                                                                   
6OC SMILES_CANONICAL CACTVS               3.341 CCCCC\C=C/C/C=C\[C@H](O)CC(=O)CCCCC(O)=O                                                                                                                    
6OC SMILES           CACTVS               3.341 CCCCCC=CCC=C[CH](O)CC(=O)CCCCC(O)=O                                                                                                                         
6OC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCC\C=C/C\C=C/[C@@H](CC(=O)CCCCC(=O)O)O                                                                                                                   
6OC SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCC=CCC=CC(CC(=O)CCCCC(=O)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 
6OC "SYSTEMATIC NAME" ACDLabs              10.04 "(8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid"  
6OC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(8R,9Z,12Z)-8-hydroxy-6-oxo-octadeca-9,12-dienoic acid" 
# 
