data_6OB
# 
_chem_comp.id                                    6OB 
_chem_comp.name                                  "(8E,10S,12Z)-10-hydroxy-6-oxooctadeca-8,12-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                     6OB 
_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 
6OB C10  C10  C 0 1 N N S 37.277 -8.102  39.963 -2.681 2.899  0.164  C10  6OB 1  
6OB C18  C18  C 0 1 N N N 41.798 -10.313 45.494 -5.212 -5.400 0.338  C18  6OB 2  
6OB C17  C17  C 0 1 N N N 41.418 -9.011  44.822 -5.932 -4.052 0.403  C17  6OB 3  
6OB C16  C16  C 0 1 N N N 40.604 -9.267  43.560 -4.990 -2.947 -0.081 C16  6OB 4  
6OB C15  C15  C 0 1 N N N 39.137 -9.509  43.895 -5.710 -1.599 -0.016 C15  6OB 5  
6OB C14  C14  C 0 1 N N N 38.278 -8.321  43.480 -4.768 -0.494 -0.500 C14  6OB 6  
6OB C13  C13  C 0 1 N N N 36.862 -8.786  43.233 -5.477 0.834  -0.436 C13  6OB 7  
6OB C12  C12  C 0 1 N N N 36.190 -8.338  42.177 -4.924 1.843  0.190  C12  6OB 8  
6OB C11  C11  C 0 1 N N N 36.842 -7.364  41.224 -3.510 1.730  0.699  C11  6OB 9  
6OB C9   C9   C 0 1 N N N 36.057 -8.535  39.187 -1.301 2.855  0.770  C9   6OB 10 
6OB C8   C8   C 0 1 N N N 36.190 -9.017  37.954 -0.245 2.840  -0.005 C8   6OB 11 
6OB C7   C7   C 0 1 N N N 34.970 -9.450  37.177 1.134  2.796  0.600  C7   6OB 12 
6OB C6   C6   C 0 1 N N N 35.131 -10.890 36.749 1.892  1.620  0.039  C6   6OB 13 
6OB O3   O3   O 0 1 N N N 36.012 -11.201 35.965 1.366  0.894  -0.770 O3   6OB 14 
6OB C5   C5   C 0 1 N N N 34.196 -11.941 37.296 3.305  1.352  0.486  C5   6OB 15 
6OB C4   C4   C 0 1 N N N 33.904 -12.974 36.213 3.840  0.111  -0.230 C4   6OB 16 
6OB C3   C3   C 0 1 N N N 32.428 -13.355 36.207 5.276  -0.162 0.224  C3   6OB 17 
6OB C2   C2   C 0 1 N N N 31.971 -13.792 37.593 5.811  -1.403 -0.492 C2   6OB 18 
6OB C1   C1   C 0 1 N N N 32.884 -14.880 38.105 7.224  -1.671 -0.045 C1   6OB 19 
6OB O1   O1   O 0 1 N N N 33.927 -14.549 38.708 7.750  -0.944 0.765  O1   6OB 20 
6OB O2   O2   O 0 1 N N N 32.561 -16.072 37.905 7.900  -2.718 -0.545 O2   6OB 21 
6OB OXT  OXT  O 0 1 N Y N 38.103 -6.944  38.892 -2.579 2.800  -1.258 OXT  6OB 22 
6OB H10  H10  H 0 1 N N N 37.910 -8.954  40.253 -3.164 3.839  0.430  H10  6OB 23 
6OB H111 1H11 H 0 0 N N N 37.721 -6.912  41.706 -3.075 0.790  0.358  H111 6OB 24 
6OB H112 2H11 H 0 0 N N N 36.124 -6.575  40.958 -3.513 1.755  1.788  H112 6OB 25 
6OB H9   H9   H 0 1 N N N 35.076 -8.454  39.632 -1.183 2.836  1.843  H9   6OB 26 
6OB H181 1H18 H 0 0 N N N 41.890 -11.104 44.736 -4.328 -5.371 0.976  H181 6OB 27 
6OB H182 2H18 H 0 0 N N N 42.759 -10.190 46.014 -5.883 -6.187 0.683  H182 6OB 28 
6OB H183 3H18 H 0 0 N N N 41.020 -10.591 46.221 -4.911 -5.603 -0.689 H183 6OB 29 
6OB H171 1H17 H 0 0 N N N 40.817 -8.410  45.520 -6.815 -4.081 -0.235 H171 6OB 30 
6OB H172 2H17 H 0 0 N N N 42.338 -8.476  44.545 -6.232 -3.849 1.431  H172 6OB 31 
6OB H161 1H16 H 0 0 N N N 40.680 -8.389  42.902 -4.107 -2.918 0.557  H161 6OB 32 
6OB H162 2H16 H 0 0 N N N 41.002 -10.163 43.061 -4.690 -3.150 -1.109 H162 6OB 33 
6OB H151 1H15 H 0 0 N N N 38.791 -10.405 43.358 -6.594 -1.628 -0.654 H151 6OB 34 
6OB H152 2H15 H 0 0 N N N 39.044 -9.647  44.982 -6.010 -1.396 1.012  H152 6OB 35 
6OB H141 1H14 H 0 0 N N N 38.282 -7.568  44.281 -3.885 -0.465 0.138  H141 6OB 36 
6OB H142 2H14 H 0 0 N N N 38.685 -7.878  42.559 -4.468 -0.697 -1.528 H142 6OB 37 
6OB H13  H13  H 0 1 N N N 36.396 -9.482  43.914 -6.442 0.954  -0.907 H13  6OB 38 
6OB H12  H12  H 0 1 N N N 35.178 -8.670  42.000 -5.481 2.756  0.341  H12  6OB 39 
6OB HA   HA   H 0 1 N N N 37.171 -9.099  37.509 -0.363 2.859  -1.079 HA   6OB 40 
6OB HA1  1HA  H 0 1 N N N 34.077 -9.354  37.812 1.664  3.717  0.363  HA1  6OB 41 
6OB HB2  2HB  H 0 1 N N N 34.857 -8.813  36.287 1.052  2.692  1.682  HB2  6OB 42 
6OB HB1  1HB  H 0 1 N N N 34.666 -12.437 38.159 3.932  2.210  0.244  HB1  6OB 43 
6OB HC2  2HC  H 0 1 N N N 33.256 -11.466 37.613 3.320  1.184  1.563  HC2  6OB 44 
6OB HC1  1HC  H 0 1 N N N 34.168 -12.549 35.233 3.213  -0.747 0.012  HC1  6OB 45 
6OB HD2  2HD  H 0 1 N N N 34.499 -13.876 36.418 3.826  0.278  -1.307 HD2  6OB 46 
6OB HD1  1HD  H 0 1 N N N 31.835 -12.483 35.894 5.903  0.696  -0.018 HD1  6OB 47 
6OB HE2  2HE  H 0 1 N N N 32.285 -14.193 35.509 5.290  -0.329 1.301  HE2  6OB 48 
6OB HE1  1HE  H 0 1 N N N 32.005 -12.932 38.278 5.184  -2.261 -0.250 HE1  6OB 49 
6OB HF2  2HF  H 0 1 N N N 30.941 -14.175 37.535 5.796  -1.235 -1.569 HF2  6OB 50 
6OB HB   HB   H 0 1 N N N 33.220 -16.646 38.277 8.804  -2.850 -0.228 HB   6OB 51 
6OB HOT  HOT  H 0 1 N N N 38.250 -6.130  39.359 -2.158 1.987  -1.567 HOT  6OB 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 
6OB C10 C11  SING N N 1  
6OB C10 C9   SING N N 2  
6OB C18 C17  SING N N 3  
6OB C17 C16  SING N N 4  
6OB C16 C15  SING N N 5  
6OB C15 C14  SING N N 6  
6OB C14 C13  SING N N 7  
6OB C13 C12  DOUB N N 8  
6OB C12 C11  SING N N 9  
6OB C9  C8   DOUB N N 10 
6OB C8  C7   SING N N 11 
6OB C7  C6   SING N N 12 
6OB C6  O3   DOUB N N 13 
6OB C6  C5   SING N N 14 
6OB C5  C4   SING N N 15 
6OB C4  C3   SING N N 16 
6OB C3  C2   SING N N 17 
6OB C2  C1   SING N N 18 
6OB C1  O1   DOUB N N 19 
6OB C1  O2   SING N Z 20 
6OB C10 H10  SING N N 21 
6OB C11 H111 SING N N 22 
6OB C11 H112 SING N N 23 
6OB C9  H9   SING N N 24 
6OB C18 H181 SING N N 25 
6OB C18 H182 SING N E 26 
6OB C18 H183 SING N N 27 
6OB C17 H171 SING N N 28 
6OB C17 H172 SING N N 29 
6OB C16 H161 SING N N 30 
6OB C16 H162 SING N N 31 
6OB C15 H151 SING N N 32 
6OB C15 H152 SING N N 33 
6OB C14 H141 SING N N 34 
6OB C14 H142 SING N N 35 
6OB C13 H13  SING N N 36 
6OB C12 H12  SING N N 37 
6OB C8  HA   SING N N 38 
6OB C7  HA1  SING N N 39 
6OB C7  HB2  SING N N 40 
6OB C5  HB1  SING N N 41 
6OB C5  HC2  SING N N 42 
6OB C4  HC1  SING N N 43 
6OB C4  HD2  SING N N 44 
6OB C3  HD1  SING N N 45 
6OB C3  HE2  SING N N 46 
6OB C2  HE1  SING N N 47 
6OB C2  HF2  SING N N 48 
6OB O2  HB   SING N N 49 
6OB OXT HOT  SING N N 50 
6OB OXT C10  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 
6OB SMILES           ACDLabs              10.04 O=C(O)CCCCC(=O)C/C=C/C(O)C\C=C/CCCCC                                                                                                                            
6OB InChI            InChI                1.02b InChI=1/C18H30O4/c1-2-3-4-5-6-7-11-16(19)13-10-14-17(20)12-8-9-15-18(21)22/h6-7,10,13,16,19H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/b7-6-,13-10+/t16-/m0/s1/f/h21H 
6OB InChIKey         InChI                1.02b OJFOOCZBVPQYRS-PTTXZYGYDW                                                                                                                                       
6OB SMILES_CANONICAL CACTVS               3.341 CCCCC\C=C/C[C@H](O)\C=C\CC(=O)CCCCC(O)=O                                                                                                                        
6OB SMILES           CACTVS               3.341 CCCCCC=CC[CH](O)C=CCC(=O)CCCCC(O)=O                                                                                                                             
6OB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCC\C=C/C[C@@H](\C=C\CC(=O)CCCCC(=O)O)O                                                                                                                       
6OB SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCC=CCC(C=CCC(=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 
6OB "SYSTEMATIC NAME" ACDLabs              10.04 "(8E,10S,12Z)-10-hydroxy-6-oxooctadeca-8,12-dienoic acid"  
6OB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(8E,10S,12Z)-10-hydroxy-6-oxo-octadeca-8,12-dienoic acid" 
# 
