data_ODT
# 
_chem_comp.id                                    ODT 
_chem_comp.name                                  "(11E,13E,15Z)-OCTADECA-11,13,15-TRIENOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H30 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "11-TRANS-13-TRANS-15-CIS-OCTADECATRIENOIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-10-24 
_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                        278.430 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ODT 
_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        2BAC 
_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 
ODT O1   O1   O 0 1 N N N -22.655 -13.277 -7.946  -8.758  1.062  -1.193 O1   ODT 1  
ODT C1   C1   C 0 1 N N N -22.018 -14.264 -7.538  -8.899  0.641  -0.070 C1   ODT 2  
ODT O2   O2   O 0 1 N N N -22.283 -15.435 -7.897  -10.119 0.618  0.490  O2   ODT 3  
ODT C2   C2   C 0 1 N N N -20.897 -13.980 -6.581  -7.706  0.140  0.703  C2   ODT 4  
ODT C3   C3   C 0 1 N N N -20.698 -12.465 -6.537  -6.448  0.275  -0.157 C3   ODT 5  
ODT C4   C4   C 0 1 N N N -20.078 -12.005 -5.225  -5.237  -0.234 0.627  C4   ODT 6  
ODT C5   C5   C 0 1 N N N -20.392 -10.534 -4.988  -3.979  -0.099 -0.233 C5   ODT 7  
ODT C6   C6   C 0 1 N N N -19.161 -9.711  -5.307  -2.767  -0.607 0.551  C6   ODT 8  
ODT C7   C7   C 0 1 N N N -19.459 -8.235  -5.468  -1.509  -0.472 -0.309 C7   ODT 9  
ODT C8   C8   C 0 1 N N N -18.751 -7.698  -6.699  -0.298  -0.981 0.475  C8   ODT 10 
ODT C9   C9   C 0 1 N N N -18.361 -6.272  -6.393  0.960   -0.846 -0.385 C9   ODT 11 
ODT C10  C10  C 0 1 N N N -17.977 -5.372  -7.565  2.171   -1.354 0.399  C10  ODT 12 
ODT C11  C11  C 0 1 N N N -17.822 -5.954  -8.952  3.410   -1.221 -0.448 C11  ODT 13 
ODT C12  C12  C 0 1 N N N -17.526 -5.004  -9.829  4.464   -0.547 0.012  C12  ODT 14 
ODT C13  C13  C 0 1 N N N -17.301 -5.115  -11.267 5.668   -0.418 -0.811 C13  ODT 15 
ODT C14  C14  C 0 1 N N N -17.338 -6.208  -11.998 6.734   0.264  -0.345 C14  ODT 16 
ODT C15  C15  C 0 1 N N N -17.073 -6.025  -13.421 7.938   0.393  -1.168 C15  ODT 17 
ODT C16  C16  C 0 1 N N N -17.086 -7.038  -14.293 9.029   0.975  -0.668 C16  ODT 18 
ODT C17  C17  C 0 1 N N N -17.371 -8.482  -13.912 9.072   1.372  0.785  C17  ODT 19 
ODT C18  C18  C 0 1 N N N -17.306 -9.367  -15.147 10.308  0.759  1.445  C18  ODT 20 
ODT HO2  HO2  H 0 1 N N N -23.016 -15.423 -8.501  -10.884 0.940  -0.005 HO2  ODT 21 
ODT H21  1H2  H 0 1 N N N -19.974 -14.480 -6.910  -7.856  -0.907 0.965  H21  ODT 22 
ODT H22  2H2  H 0 1 N N N -21.151 -14.357 -5.579  -7.589  0.729  1.613  H22  ODT 23 
ODT H31  1H3  H 0 1 N N N -21.686 -11.990 -6.631  -6.298  1.322  -0.419 H31  ODT 24 
ODT H32  2H3  H 0 1 N N N -20.030 -12.175 -7.361  -6.565  -0.314 -1.067 H32  ODT 25 
ODT H41  1H4  H 0 1 N N N -18.987 -12.138 -5.275  -5.387  -1.281 0.889  H41  ODT 26 
ODT H42  2H4  H 0 1 N N N -20.491 -12.602 -4.399  -5.120  0.355  1.537  H42  ODT 27 
ODT H51  1H5  H 0 1 N N N -20.681 -10.380 -3.938  -3.828  0.949  -0.495 H51  ODT 28 
ODT H52  2H5  H 0 1 N N N -21.223 -10.224 -5.638  -4.096  -0.688 -1.143 H52  ODT 29 
ODT H61  1H6  H 0 1 N N N -18.761 -10.073 -6.265  -2.918  -1.654 0.813  H61  ODT 30 
ODT H62  2H6  H 0 1 N N N -18.443 -9.830  -4.482  -2.650  -0.018 1.461  H62  ODT 31 
ODT H71  1H7  H 0 1 N N N -19.103 -7.694  -4.579  -1.359  0.575  -0.571 H71  ODT 32 
ODT H72  2H7  H 0 1 N N N -20.544 -8.092  -5.580  -1.627  -1.061 -1.219 H72  ODT 33 
ODT H81  1H8  H 0 1 N N N -19.407 -7.745  -7.581  -0.449  -2.028 0.737  H81  ODT 34 
ODT H82  2H8  H 0 1 N N N -17.857 -8.300  -6.919  -0.181  -0.392 1.385  H82  ODT 35 
ODT H91  1H9  H 0 1 N N N -17.446 -6.353  -5.788  1.110   0.202  -0.647 H91  ODT 36 
ODT H92  2H9  H 0 1 N N N -19.228 -5.804  -5.903  0.843   -1.435 -1.295 H92  ODT 37 
ODT H101 1H10 H 0 0 N N N -16.960 -5.038  -7.311  2.021   -2.401 0.661  H101 ODT 38 
ODT H102 2H10 H 0 0 N N N -18.772 -4.615  -7.640  2.288   -0.765 1.309  H102 ODT 39 
ODT H11  H11  H 0 1 N N N -17.937 -7.000  -9.195  3.444   -1.672 -1.429 H11  ODT 40 
ODT H12  H12  H 0 1 N N N -17.439 -4.008  -9.422  4.429   -0.096 0.993  H12  ODT 41 
ODT H13  H13  H 0 1 N N N -17.079 -4.196  -11.790 5.702   -0.869 -1.792 H13  ODT 42 
ODT H14  H14  H 0 1 N N N -17.551 -7.178  -11.573 6.700   0.715  0.636  H14  ODT 43 
ODT H15  H15  H 0 1 N N N -16.858 -5.031  -13.784 7.943   0.017  -2.181 H15  ODT 44 
ODT H16  H16  H 0 1 N N N -16.882 -6.818  -15.330 9.881   1.161  -1.305 H16  ODT 45 
ODT H171 1H17 H 0 0 N N N -18.377 -8.548  -13.472 8.174   1.010  1.287  H171 ODT 46 
ODT H172 2H17 H 0 0 N N N -16.621 -8.820  -13.182 9.119   2.458  0.863  H172 ODT 47 
ODT H181 1H18 H 0 0 N N N -18.188 -10.024 -15.174 10.339  1.046  2.496  H181 ODT 48 
ODT H182 2H18 H 0 0 N N N -16.393 -9.979  -15.111 10.261  -0.327 1.366  H182 ODT 49 
ODT H183 3H18 H 0 0 N N N -17.290 -8.738  -16.049 11.205  1.121  0.942  H183 ODT 50 
# 
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 
ODT O1  C1   DOUB N N 1  
ODT C1  O2   SING N N 2  
ODT C1  C2   SING N N 3  
ODT O2  HO2  SING N N 4  
ODT C2  C3   SING N N 5  
ODT C2  H21  SING N N 6  
ODT C2  H22  SING N N 7  
ODT C3  C4   SING N N 8  
ODT C3  H31  SING N N 9  
ODT C3  H32  SING N N 10 
ODT C4  C5   SING N N 11 
ODT C4  H41  SING N N 12 
ODT C4  H42  SING N N 13 
ODT C5  C6   SING N N 14 
ODT C5  H51  SING N N 15 
ODT C5  H52  SING N N 16 
ODT C6  C7   SING N N 17 
ODT C6  H61  SING N N 18 
ODT C6  H62  SING N N 19 
ODT C7  C8   SING N N 20 
ODT C7  H71  SING N N 21 
ODT C7  H72  SING N N 22 
ODT C8  C9   SING N N 23 
ODT C8  H81  SING N N 24 
ODT C8  H82  SING N N 25 
ODT C9  C10  SING N N 26 
ODT C9  H91  SING N N 27 
ODT C9  H92  SING N N 28 
ODT C10 C11  SING N N 29 
ODT C10 H101 SING N N 30 
ODT C10 H102 SING N N 31 
ODT C11 C12  DOUB N E 32 
ODT C11 H11  SING N N 33 
ODT C12 C13  SING N N 34 
ODT C12 H12  SING N N 35 
ODT C13 C14  DOUB N E 36 
ODT C13 H13  SING N N 37 
ODT C14 C15  SING N N 38 
ODT C14 H14  SING N N 39 
ODT C15 C16  DOUB N Z 40 
ODT C15 H15  SING N N 41 
ODT C16 C17  SING N N 42 
ODT C16 H16  SING N N 43 
ODT C17 C18  SING N N 44 
ODT C17 H171 SING N N 45 
ODT C17 H172 SING N N 46 
ODT C18 H181 SING N N 47 
ODT C18 H182 SING N N 48 
ODT C18 H183 SING N N 49 
# 
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 
ODT SMILES           ACDLabs              10.04 O=C(O)CCCCCCCCC\C=C\C=C\C=C/CC                                                                                           
ODT InChI            InChI                1.02b InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-8H,2,9-17H2,1H3,(H,19,20)/b4-3-,6-5+,8-7+/f/h19H 
ODT InChIKey         InChI                1.02b ZSXWVPXJLXTOQQ-MVGCPKDEDE                                                                                                
ODT SMILES_CANONICAL CACTVS               3.341 CC\C=C/C=C/C=C/CCCCCCCCCC(O)=O                                                                                           
ODT SMILES           CACTVS               3.341 CCC=CC=CC=CCCCCCCCCCC(O)=O                                                                                               
ODT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC\C=C/C=C/C=C/CCCCCCCCCC(=O)O                                                                                           
ODT SMILES           "OpenEye OEToolkits" 1.5.0 CCC=CC=CC=CCCCCCCCCCC(=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 
ODT "SYSTEMATIC NAME" ACDLabs              10.04 "(11E,13E,15Z)-octadeca-11,13,15-trienoic acid" 
ODT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(11E,13E,15Z)-octadeca-11,13,15-trienoic acid" 
# 
