data_ODD
# 
_chem_comp.id                                    ODD 
_chem_comp.name                                  "(10E,12Z)-OCTADECA-10,12-DIENOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H32 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "10-TRANS-12-CIS-OCTADECADIENOIC 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                        280.445 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ODD 
_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        2BAB 
_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 
ODD O2   O2   O 0 1 N N N 14.232 -21.558 41.962 -8.328  1.916  0.393  O2   ODD 1  
ODD C1   C1   C 0 1 N N N 14.144 -21.867 40.750 -8.547  0.904  -0.231 C1   ODD 2  
ODD O1   O1   O 0 1 N N N 14.079 -20.977 39.883 -9.790  0.637  -0.662 O1   ODD 3  
ODD C2   C2   C 0 1 N N N 14.113 -23.326 40.333 -7.425  -0.058 -0.524 C2   ODD 4  
ODD C3   C3   C 0 1 N N N 13.729 -23.489 38.857 -6.123  0.479  0.074  C3   ODD 5  
ODD C4   C4   C 0 1 N N N 13.722 -24.947 38.381 -4.984  -0.498 -0.223 C4   ODD 6  
ODD C5   C5   C 0 1 N N N 14.030 -25.109 36.881 -3.682  0.039  0.375  C5   ODD 7  
ODD C6   C6   C 0 1 N N N 12.777 -24.941 36.049 -2.543  -0.938 0.077  C6   ODD 8  
ODD C7   C7   C 0 1 N N N 12.889 -24.959 34.527 -1.241  -0.400 0.675  C7   ODD 9  
ODD C8   C8   C 0 1 N N N 11.706 -24.134 33.973 -0.102  -1.377 0.378  C8   ODD 10 
ODD C9   C9   C 0 1 N N N 11.412 -24.377 32.504 1.200   -0.840 0.976  C9   ODD 11 
ODD C10  C10  C 0 1 N N N 10.372 -23.467 31.847 2.322   -1.802 0.683  C10  ODD 12 
ODD C11  C11  C 0 1 N N N 9.613  -22.532 32.444 3.420   -1.375 0.068  C11  ODD 13 
ODD C12  C12  C 0 1 N N N 8.662  -21.769 31.611 4.515   -2.315 -0.218 C12  ODD 14 
ODD C13  C13  C 0 1 N N N 7.823  -20.809 32.051 5.655   -1.869 -0.736 C13  ODD 15 
ODD C14  C14  C 0 1 N N N 7.757  -20.360 33.496 5.879   -0.387 -0.900 C14  ODD 16 
ODD C15  C15  C 0 1 N N N 6.639  -19.348 33.683 7.190   0.008  -0.218 C15  ODD 17 
ODD C16  C16  C 0 1 N N N 6.413  -18.859 35.123 7.418   1.512  -0.385 C16  ODD 18 
ODD C17  C17  C 0 1 N N N 7.671  -18.386 35.856 8.729   1.908  0.297  C17  ODD 19 
ODD C18  C18  C 0 1 N N N 7.800  -16.882 35.974 8.957   3.411  0.131  C18  ODD 20 
ODD HO1  HO1  H 0 1 N N N 14.108 -20.124 40.301 -10.510 1.255  -0.474 HO1  ODD 21 
ODD H21  1H2  H 0 1 N N N 13.356 -23.841 40.943 -7.312  -0.166 -1.603 H21  ODD 22 
ODD H22  2H2  H 0 1 N N N 15.113 -23.758 40.487 -7.654  -1.028 -0.083 H22  ODD 23 
ODD H31  1H3  H 0 1 N N N 14.488 -22.957 38.264 -6.237  0.587  1.153  H31  ODD 24 
ODD H32  2H3  H 0 1 N N N 12.717 -23.080 38.720 -5.894  1.449  -0.366 H32  ODD 25 
ODD H41  1H4  H 0 1 N N N 12.707 -25.338 38.548 -4.871  -0.606 -1.302 H41  ODD 26 
ODD H42  2H4  H 0 1 N N N 14.488 -25.495 38.948 -5.213  -1.468 0.217  H42  ODD 27 
ODD H51  1H5  H 0 1 N N N 14.431 -26.119 36.712 -3.796  0.148  1.454  H51  ODD 28 
ODD H52  2H5  H 0 1 N N N 14.763 -24.345 36.582 -3.453  1.010  -0.066 H52  ODD 29 
ODD H61  1H6  H 0 1 N N N 12.435 -23.922 36.281 -2.430  -1.046 -1.001 H61  ODD 30 
ODD H62  2H6  H 0 1 N N N 12.110 -25.773 36.321 -2.772  -1.908 0.518  H62  ODD 31 
ODD H71  1H7  H 0 1 N N N 12.857 -25.990 34.146 -1.355  -0.292 1.754  H71  ODD 32 
ODD H72  2H7  H 0 1 N N N 13.844 -24.515 34.210 -1.012  0.570  0.235  H72  ODD 33 
ODD H81  1H8  H 0 1 N N N 11.983 -23.074 34.072 0.011   -1.486 -0.701 H81  ODD 34 
ODD H82  2H8  H 0 1 N N N 10.807 -24.403 34.547 -0.331  -2.348 0.818  H82  ODD 35 
ODD H91  1H9  H 0 1 N N N 10.985 -25.390 32.456 1.086   -0.732 2.055  H91  ODD 36 
ODD H92  2H9  H 0 1 N N N 12.356 -24.235 31.958 1.429   0.130  0.536  H92  ODD 37 
ODD H10  H10  H 0 1 N N N 10.232 -23.590 30.783 2.234   -2.839 0.972  H10  ODD 38 
ODD H11  H11  H 0 1 N N N 9.696  -22.344 33.504 3.508   -0.339 -0.221 H11  ODD 39 
ODD H12  H12  H 0 1 N N N 8.636  -22.000 30.556 4.393   -3.367 -0.007 H12  ODD 40 
ODD H13  H13  H 0 1 N N N 7.165  -20.337 31.337 6.420   -2.568 -1.040 H13  ODD 41 
ODD H141 1H14 H 0 0 N N N 8.714  -19.892 33.770 5.053   0.158  -0.443 H141 ODD 42 
ODD H142 2H14 H 0 0 N N N 7.566  -21.233 34.138 5.933   -0.143 -1.961 H142 ODD 43 
ODD H151 1H15 H 0 0 N N N 5.712  -19.863 33.390 8.016   -0.537 -0.675 H151 ODD 44 
ODD H152 2H15 H 0 0 N N N 6.886  -18.468 33.071 7.136   -0.236 0.843  H152 ODD 45 
ODD H161 1H16 H 0 0 N N N 6.034  -19.724 35.687 6.592   2.057  0.072  H161 ODD 46 
ODD H162 2H16 H 0 0 N N N 5.714  -18.011 35.080 7.472   1.756  -1.446 H162 ODD 47 
ODD H171 1H17 H 0 0 N N N 8.531  -18.731 35.263 9.555   1.362  -0.160 H171 ODD 48 
ODD H172 2H17 H 0 0 N N N 7.645  -18.803 36.874 8.676   1.663  1.358  H172 ODD 49 
ODD H181 1H18 H 0 0 N N N 6.936  -16.401 35.492 9.891   3.693  0.616  H181 ODD 50 
ODD H182 2H18 H 0 0 N N N 8.726  -16.554 35.480 9.011   3.656  -0.930 H182 ODD 51 
ODD H183 3H18 H 0 0 N N N 7.831  -16.598 37.036 8.131   3.957  0.588  H183 ODD 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 
ODD O2  C1   DOUB N N 1  
ODD C1  O1   SING N N 2  
ODD C1  C2   SING N N 3  
ODD O1  HO1  SING N N 4  
ODD C2  C3   SING N N 5  
ODD C2  H21  SING N N 6  
ODD C2  H22  SING N N 7  
ODD C3  C4   SING N N 8  
ODD C3  H31  SING N N 9  
ODD C3  H32  SING N N 10 
ODD C4  C5   SING N N 11 
ODD C4  H41  SING N N 12 
ODD C4  H42  SING N N 13 
ODD C5  C6   SING N N 14 
ODD C5  H51  SING N N 15 
ODD C5  H52  SING N N 16 
ODD C6  C7   SING N N 17 
ODD C6  H61  SING N N 18 
ODD C6  H62  SING N N 19 
ODD C7  C8   SING N N 20 
ODD C7  H71  SING N N 21 
ODD C7  H72  SING N N 22 
ODD C8  C9   SING N N 23 
ODD C8  H81  SING N N 24 
ODD C8  H82  SING N N 25 
ODD C9  C10  SING N N 26 
ODD C9  H91  SING N N 27 
ODD C9  H92  SING N N 28 
ODD C10 C11  DOUB N E 29 
ODD C10 H10  SING N N 30 
ODD C11 C12  SING N N 31 
ODD C11 H11  SING N N 32 
ODD C12 C13  DOUB N Z 33 
ODD C12 H12  SING N N 34 
ODD C13 C14  SING N N 35 
ODD C13 H13  SING N N 36 
ODD C14 C15  SING N N 37 
ODD C14 H141 SING N N 38 
ODD C14 H142 SING N N 39 
ODD C15 C16  SING N N 40 
ODD C15 H151 SING N N 41 
ODD C15 H152 SING N N 42 
ODD C16 C17  SING N N 43 
ODD C16 H161 SING N N 44 
ODD C16 H162 SING N N 45 
ODD C17 C18  SING N N 46 
ODD C17 H171 SING N N 47 
ODD C17 H172 SING N N 48 
ODD C18 H181 SING N N 49 
ODD C18 H182 SING N N 50 
ODD C18 H183 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 
ODD SMILES           ACDLabs              10.04 O=C(O)CCCCCCCC\C=C\C=C/CCCCC                                                                                           
ODD InChI            InChI                1.02b InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+/f/h19H 
ODD InChIKey         InChI                1.02b GKJZMAHZJGSBKD-RJZCTWRVDN                                                                                              
ODD SMILES_CANONICAL CACTVS               3.341 CCCCC\C=C/C=C/CCCCCCCCC(O)=O                                                                                           
ODD SMILES           CACTVS               3.341 CCCCCC=CC=CCCCCCCCCC(O)=O                                                                                              
ODD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCC\C=C/C=C/CCCCCCCCC(=O)O                                                                                           
ODD SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCC=CC=CCCCCCCCCC(=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 
ODD "SYSTEMATIC NAME" ACDLabs              10.04 "(10E,12Z)-octadeca-10,12-dienoic acid" 
ODD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(10E,12Z)-octadeca-10,12-dienoic acid" 
# 
