data_LAX
# 
_chem_comp.id                                    LAX 
_chem_comp.name                                  "EICOSA-8,11,14-TRIENOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H34 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "DIHOMO-GAMMA-LINOLENIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-08-10 
_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                        306.483 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LAX 
_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        1FE2 
_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 
LAX C1   C1   C 0 1 N N N 253.608 111.446 -37.434 2.055  -0.513 7.695  C1   LAX 1  
LAX O1   O1   O 0 1 N N N 253.441 111.553 -36.199 1.768  -1.679 7.562  O1   LAX 2  
LAX O2   O2   O 0 1 N N N 253.705 112.422 -38.205 2.895  -0.136 8.671  O2   LAX 3  
LAX C2   C2   C 0 1 N N N 253.684 110.076 -38.044 1.469  0.516  6.764  C2   LAX 4  
LAX C3   C3   C 0 1 N N N 252.658 109.917 -39.128 0.552  -0.172 5.751  C3   LAX 5  
LAX C4   C4   C 0 1 N N N 252.136 108.512 -39.153 -0.041 0.873  4.806  C4   LAX 6  
LAX C5   C5   C 0 1 N N N 253.073 107.596 -39.878 -0.958 0.184  3.794  C5   LAX 7  
LAX C6   C6   C 0 1 N N N 252.390 106.993 -41.084 -1.552 1.230  2.849  C6   LAX 8  
LAX C7   C7   C 0 1 N N N 251.210 106.105 -40.703 -2.469 0.541  1.837  C7   LAX 9  
LAX C8   C8   C 0 1 N N N 249.986 106.673 -40.022 -3.054 1.571  0.906  C8   LAX 10 
LAX C9   C9   C 0 1 N N N 249.536 106.152 -38.832 -2.946 1.420  -0.390 C9   LAX 11 
LAX C10  C10  C 0 1 N N N 250.245 105.000 -38.176 -2.341 0.159  -0.953 C10  LAX 12 
LAX C11  C11  C 0 1 N N N 250.329 103.671 -38.931 -3.284 -0.442 -1.962 C11  LAX 13 
LAX C12  C12  C 0 1 N N N 250.183 102.448 -38.285 -2.854 -0.744 -3.162 C12  LAX 14 
LAX C13  C13  C 0 1 N N N 249.939 102.358 -36.825 -1.384 -0.650 -3.482 C13  LAX 15 
LAX C14  C14  C 0 1 N N N 250.905 101.554 -35.971 -0.913 -1.954 -4.070 C14  LAX 16 
LAX C15  C15  C 0 1 N N N 250.686 101.455 -34.625 -0.265 -1.963 -5.208 C15  LAX 17 
LAX C16  C16  C 0 1 N N N 249.460 102.178 -34.002 0.160  -0.664 -5.843 C16  LAX 18 
LAX C17  C17  C 0 1 N N N 248.504 101.487 -33.031 1.657  -0.713 -6.151 C17  LAX 19 
LAX C18  C18  C 0 1 N N N 249.170 101.168 -31.701 2.089  0.604  -6.796 C18  LAX 20 
LAX C19  C19  C 0 1 N N N 248.170 100.650 -30.660 3.587  0.555  -7.104 C19  LAX 21 
LAX C20  C20  C 0 1 N N N 246.973 101.587 -30.449 4.018  1.874  -7.749 C20  LAX 22 
LAX HO2  HO2  H 0 1 N N N 253.831 112.340 -39.143 3.270  -0.797 9.268  HO2  LAX 23 
LAX H21  1H2  H 0 1 N N N 254.711 109.844 -38.411 2.274  1.028  6.235  H21  LAX 24 
LAX H22  2H2  H 0 1 N N N 253.596 109.275 -37.272 0.895  1.242  7.340  H22  LAX 25 
LAX H31  1H3  H 0 1 N N N 251.835 110.663 -39.033 -0.252 -0.683 6.280  H31  LAX 26 
LAX H32  2H3  H 0 1 N N N 253.053 110.230 -40.122 1.127  -0.897 5.175  H32  LAX 27 
LAX H41  1H4  H 0 1 N N N 251.913 108.140 -38.125 0.763  1.385  4.278  H41  LAX 28 
LAX H42  2H4  H 0 1 N N N 251.106 108.465 -39.579 -0.616 1.599  5.382  H42  LAX 29 
LAX H51  1H5  H 0 1 N N N 254.025 108.107 -40.152 -1.763 -0.326 4.322  H51  LAX 30 
LAX H52  2H5  H 0 1 N N N 253.493 106.813 -39.204 -0.383 -0.540 3.218  H52  LAX 31 
LAX H61  1H6  H 0 1 N N N 252.080 107.783 -41.806 -0.747 1.742  2.321  H61  LAX 32 
LAX H62  2H6  H 0 1 N N N 253.117 106.440 -41.723 -2.127 1.955  3.425  H62  LAX 33 
LAX H71  1H7  H 0 1 N N N 250.874 105.566 -41.619 -3.274 0.030  2.365  H71  LAX 34 
LAX H72  2H7  H 0 1 N N N 251.597 105.269 -40.074 -1.894 -0.183 1.261  H72  LAX 35 
LAX H8   H8   H 0 1 N N N 249.388 107.513 -40.414 -3.563 2.435  1.308  H8   LAX 36 
LAX H9   H9   H 0 1 N N N 248.638 106.640 -38.418 -3.290 2.198  -1.055 H9   LAX 37 
LAX H101 1H10 H 0 0 N N N 251.274 105.321 -37.892 -2.169 -0.552 -0.146 H101 LAX 38 
LAX H102 2H10 H 0 0 N N N 249.792 104.819 -37.173 -1.394 0.396  -1.437 H102 LAX 39 
LAX H11  H11  H 0 1 N N N 250.507 103.588 -40.016 -4.315 -0.625 -1.696 H11  LAX 40 
LAX H12  H12  H 0 1 N N N 250.260 101.554 -38.927 -3.553 -1.060 -3.923 H12  LAX 41 
LAX H131 1H13 H 0 0 N N N 249.861 103.389 -36.408 -0.827 -0.441 -2.568 H131 LAX 42 
LAX H132 2H13 H 0 0 N N N 248.904 101.977 -36.654 -1.219 0.153  -4.200 H132 LAX 43 
LAX H14  H14  H 0 1 N N N 251.797 101.022 -36.341 -1.111 -2.882 -3.554 H14  LAX 44 
LAX H15  H15  H 0 1 N N N 251.432 100.845 -34.088 -0.034 -2.901 -5.692 H15  LAX 45 
LAX H161 1H16 H 0 0 N N N 249.832 103.104 -33.505 -0.043 0.158  -5.158 H161 LAX 46 
LAX H162 2H16 H 0 0 N N N 248.849 102.588 -34.840 -0.396 -0.513 -6.768 H162 LAX 47 
LAX H171 1H17 H 0 0 N N N 247.575 102.085 -32.884 1.861  -1.536 -6.837 H171 LAX 48 
LAX H172 2H17 H 0 0 N N N 248.055 100.573 -33.487 2.214  -0.865 -5.227 H172 LAX 49 
LAX H181 1H18 H 0 0 N N N 250.017 100.455 -31.835 1.886  1.427  -6.111 H181 LAX 50 
LAX H182 2H18 H 0 0 N N N 249.736 102.046 -31.313 1.533  0.756  -7.721 H182 LAX 51 
LAX H191 1H19 H 0 0 N N N 247.826 99.621  -30.918 3.790  -0.267 -7.789 H191 LAX 52 
LAX H192 2H19 H 0 0 N N N 248.680 100.436 -29.692 4.143  0.404  -6.179 H192 LAX 53 
LAX H201 1H20 H 0 0 N N N 246.246 101.210 -29.692 5.086  1.839  -7.968 H201 LAX 54 
LAX H202 2H20 H 0 0 N N N 247.316 102.615 -30.190 3.462  2.026  -8.674 H202 LAX 55 
LAX H203 3H20 H 0 0 N N N 246.462 101.800 -31.416 3.815  2.697  -7.064 H203 LAX 56 
# 
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 
LAX C1  O1   DOUB N N 1  
LAX C1  O2   SING N N 2  
LAX C1  C2   SING N N 3  
LAX O2  HO2  SING N N 4  
LAX C2  C3   SING N N 5  
LAX C2  H21  SING N N 6  
LAX C2  H22  SING N N 7  
LAX C3  C4   SING N N 8  
LAX C3  H31  SING N N 9  
LAX C3  H32  SING N N 10 
LAX C4  C5   SING N N 11 
LAX C4  H41  SING N N 12 
LAX C4  H42  SING N N 13 
LAX C5  C6   SING N N 14 
LAX C5  H51  SING N N 15 
LAX C5  H52  SING N N 16 
LAX C6  C7   SING N N 17 
LAX C6  H61  SING N N 18 
LAX C6  H62  SING N N 19 
LAX C7  C8   SING N N 20 
LAX C7  H71  SING N N 21 
LAX C7  H72  SING N N 22 
LAX C8  C9   DOUB N Z 23 
LAX C8  H8   SING N N 24 
LAX C9  C10  SING N N 25 
LAX C9  H9   SING N N 26 
LAX C10 C11  SING N N 27 
LAX C10 H101 SING N N 28 
LAX C10 H102 SING N N 29 
LAX C11 C12  DOUB N Z 30 
LAX C11 H11  SING N N 31 
LAX C12 C13  SING N N 32 
LAX C12 H12  SING N N 33 
LAX C13 C14  SING N N 34 
LAX C13 H131 SING N N 35 
LAX C13 H132 SING N N 36 
LAX C14 C15  DOUB N Z 37 
LAX C14 H14  SING N N 38 
LAX C15 C16  SING N N 39 
LAX C15 H15  SING N N 40 
LAX C16 C17  SING N N 41 
LAX C16 H161 SING N N 42 
LAX C16 H162 SING N N 43 
LAX C17 C18  SING N N 44 
LAX C17 H171 SING N N 45 
LAX C17 H172 SING N N 46 
LAX C18 C19  SING N N 47 
LAX C18 H181 SING N N 48 
LAX C18 H182 SING N N 49 
LAX C19 C20  SING N N 50 
LAX C19 H191 SING N N 51 
LAX C19 H192 SING N N 52 
LAX C20 H201 SING N N 53 
LAX C20 H202 SING N N 54 
LAX C20 H203 SING N N 55 
# 
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 
LAX SMILES           ACDLabs              10.04 O=C(O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC                                                                                                                   
LAX InChI            InChI                1.02b InChI=1/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-/f/h21H 
LAX InChIKey         InChI                1.02b HOBAELRKJCKHQD-BOOOZLISDC                                                                                                                            
LAX SMILES_CANONICAL CACTVS               3.341 CCCCC\C=C/C/C=C\C\C=C/CCCCCCC(O)=O                                                                                                                   
LAX SMILES           CACTVS               3.341 CCCCCC=CCC=CCC=CCCCCCCC(O)=O                                                                                                                         
LAX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O                                                                                                                   
LAX SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCC=CCC=CCC=CCCCCCCC(=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 
LAX "SYSTEMATIC NAME" ACDLabs              10.04 "(8Z,11Z,14Z)-icosa-8,11,14-trienoic acid" 
LAX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(8Z,11Z,14Z)-icosa-8,11,14-trienoic acid" 
# 
