data_EIC
# 
_chem_comp.id                                    EIC 
_chem_comp.name                                  "LINOLEIC 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                         "9,12-LINOLEIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-04-20 
_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                     EIC 
_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        1IGZ 
_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 
EIC C1   C1   C 0 1 N N N 253.449 111.140 -37.721 1.415  0.058  7.517  C1   EIC 1  
EIC C2   C2   C 0 1 N N N 253.730 109.694 -38.107 1.124  -0.688 6.241  C2   EIC 2  
EIC C3   C3   C 0 1 N N N 253.029 109.302 -39.410 0.235  0.170  5.339  C3   EIC 3  
EIC C4   C4   C 0 1 N N N 252.722 107.817 -39.468 -0.060 -0.587 4.043  C4   EIC 4  
EIC C5   C5   C 0 1 N N N 251.836 107.502 -40.651 -0.950 0.271  3.142  C5   EIC 5  
EIC C6   C6   C 0 1 N N N 251.051 106.237 -40.401 -1.246 -0.486 1.846  C6   EIC 6  
EIC C7   C7   C 0 1 N N N 250.095 106.383 -39.223 -2.135 0.372  0.945  C7   EIC 7  
EIC C8   C8   C 0 1 N N N 250.059 105.082 -38.449 -2.431 -0.385 -0.350 C8   EIC 8  
EIC C9   C9   C 0 1 N N N 250.058 103.770 -39.205 -3.307 0.460  -1.238 C9   EIC 9  
EIC C10  C10  C 0 1 N N N 249.899 102.550 -38.571 -2.950 0.697  -2.476 C10  EIC 10 
EIC C11  C11  C 0 1 N N N 249.716 102.451 -37.082 -1.749 -0.001 -3.061 C11  EIC 11 
EIC C12  C12  C 0 1 N N N 250.516 101.383 -36.311 -2.138 -0.671 -4.354 C12  EIC 12 
EIC C13  C13  C 0 1 N N N 250.170 101.050 -35.019 -1.451 -0.437 -5.445 C13  EIC 13 
EIC C14  C14  C 0 1 N N N 249.016 101.725 -34.359 -0.183 0.373  -5.378 C14  EIC 14 
EIC C15  C15  C 0 1 N N N 248.298 101.081 -33.210 0.955  -0.404 -6.040 C15  EIC 15 
EIC C16  C16  C 0 1 N N N 249.150 101.025 -31.961 2.242  0.419  -5.972 C16  EIC 16 
EIC C17  C17  C 0 1 N N N 248.355 100.384 -30.827 3.381  -0.358 -6.635 C17  EIC 17 
EIC C18  C18  C 0 1 N N N 246.978 101.066 -30.630 4.669  0.464  -6.567 C18  EIC 18 
EIC O1   O1   O 0 1 N N N 253.580 112.022 -38.600 0.959  1.163  7.688  O1   EIC 19 
EIC O2   O2   O 0 1 N N N 253.093 111.389 -36.546 2.182  -0.504 8.464  O2   EIC 20 
EIC H21  1H2  H 0 1 N N N 254.825 109.495 -38.161 0.611  -1.621 6.474  H21  EIC 21 
EIC H22  2H2  H 0 1 N N N 253.465 108.995 -37.279 2.059  -0.906 5.726  H22  EIC 22 
EIC H31  1H3  H 0 1 N N N 252.109 109.911 -39.573 0.747  1.103  5.105  H31  EIC 23 
EIC H32  2H3  H 0 1 N N N 253.617 109.628 -40.299 -0.700 0.389  5.854  H32  EIC 24 
EIC H41  1H4  H 0 1 N N N 253.652 107.202 -39.472 -0.573 -1.520 4.277  H41  EIC 25 
EIC H42  2H4  H 0 1 N N N 252.282 107.447 -38.512 0.874  -0.806 3.529  H42  EIC 26 
EIC H51  1H5  H 0 1 N N N 251.170 108.358 -40.910 -0.437 1.204  2.908  H51  EIC 27 
EIC H52  2H5  H 0 1 N N N 252.416 107.448 -41.601 -1.885 0.490  3.657  H52  EIC 28 
EIC H61  1H6  H 0 1 N N N 250.513 105.905 -41.320 -1.758 -1.419 2.080  H61  EIC 29 
EIC H62  2H6  H 0 1 N N N 251.727 105.360 -40.267 -0.310 -0.705 1.331  H62  EIC 30 
EIC H71  1H7  H 0 1 N N N 250.350 107.254 -38.575 -1.622 1.305  0.711  H71  EIC 31 
EIC H72  2H7  H 0 1 N N N 249.079 106.715 -39.540 -3.070 0.591  1.459  H72  EIC 32 
EIC H81  1H8  H 0 1 N N N 250.905 105.075 -37.722 -2.944 -1.318 -0.116 H81  EIC 33 
EIC H82  2H8  H 0 1 N N N 249.180 105.099 -37.762 -1.495 -0.604 -0.865 H82  EIC 34 
EIC H91  1H9  H 0 1 N N N 250.182 103.697 -40.298 -4.228 0.871  -0.854 H91  EIC 35 
EIC H1O1 1H1O H 0 0 N N N 249.917 101.673 -39.239 -3.516 1.392  -3.078 H1O1 EIC 36 
EIC H111 1H11 H 0 0 N N N 249.912 103.449 -36.626 -1.387 -0.750 -2.358 H111 EIC 37 
EIC H112 2H11 H 0 0 N N N 248.631 102.322 -36.858 -0.962 0.728  -3.252 H112 EIC 38 
EIC H121 1H12 H 0 0 N N N 251.383 100.826 -36.705 -2.982 -1.343 -4.381 H121 EIC 39 
EIC H131 1H13 H 0 0 N N N 250.789 100.276 -34.534 -1.794 -0.826 -6.392 H131 EIC 40 
EIC H141 1H14 H 0 0 N N N 249.347 102.739 -34.035 0.068  0.568  -4.335 H141 EIC 41 
EIC H142 2H14 H 0 0 N N N 248.263 101.970 -35.144 -0.329 1.319  -5.900 H142 EIC 42 
EIC H151 1H15 H 0 0 N N N 247.323 101.584 -33.010 0.703  -0.599 -7.083 H151 EIC 43 
EIC H152 2H15 H 0 0 N N N 247.921 100.068 -33.486 1.100  -1.350 -5.519 H152 EIC 44 
EIC H161 1H16 H 0 0 N N N 250.121 100.507 -32.137 2.494  0.614  -4.930 H161 EIC 45 
EIC H162 2H16 H 0 0 N N N 249.550 102.026 -31.679 2.097  1.365  -6.494 H162 EIC 46 
EIC H171 1H17 H 0 0 N N N 248.245 99.285  -30.979 3.129  -0.554 -7.678 H171 EIC 47 
EIC H172 2H17 H 0 0 N N N 248.940 100.371 -29.878 3.527  -1.304 -6.113 H172 EIC 48 
EIC H181 1H18 H 0 0 N N N 246.397 100.597 -29.801 5.480  -0.089 -7.039 H181 EIC 49 
EIC H182 2H18 H 0 0 N N N 247.088 102.165 -30.477 4.523  1.410  -7.089 H182 EIC 50 
EIC H183 3H18 H 0 0 N N N 246.392 101.078 -31.578 4.920  0.659  -5.525 H183 EIC 51 
EIC HO2  HO2  H 0 1 N N N 252.917 112.291 -36.305 2.369  -0.025 9.282  HO2  EIC 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 
EIC C1  C2   SING N N 1  
EIC C1  O1   DOUB N N 2  
EIC C1  O2   SING N N 3  
EIC C2  C3   SING N N 4  
EIC C2  H21  SING N N 5  
EIC C2  H22  SING N N 6  
EIC C3  C4   SING N N 7  
EIC C3  H31  SING N N 8  
EIC C3  H32  SING N N 9  
EIC C4  C5   SING N N 10 
EIC C4  H41  SING N N 11 
EIC C4  H42  SING N N 12 
EIC C5  C6   SING N N 13 
EIC C5  H51  SING N N 14 
EIC C5  H52  SING N N 15 
EIC C6  C7   SING N N 16 
EIC C6  H61  SING N N 17 
EIC C6  H62  SING N N 18 
EIC C7  C8   SING N N 19 
EIC C7  H71  SING N N 20 
EIC C7  H72  SING N N 21 
EIC C8  C9   SING N N 22 
EIC C8  H81  SING N N 23 
EIC C8  H82  SING N N 24 
EIC C9  C10  DOUB N Z 25 
EIC C9  H91  SING N N 26 
EIC C10 C11  SING N N 27 
EIC C10 H1O1 SING N N 28 
EIC C11 C12  SING N N 29 
EIC C11 H111 SING N N 30 
EIC C11 H112 SING N N 31 
EIC C12 C13  DOUB N Z 32 
EIC C12 H121 SING N N 33 
EIC C13 C14  SING N N 34 
EIC C13 H131 SING N N 35 
EIC C14 C15  SING N N 36 
EIC C14 H141 SING N N 37 
EIC C14 H142 SING N N 38 
EIC C15 C16  SING N N 39 
EIC C15 H151 SING N N 40 
EIC C15 H152 SING N N 41 
EIC C16 C17  SING N N 42 
EIC C16 H161 SING N N 43 
EIC C16 H162 SING N N 44 
EIC C17 C18  SING N N 45 
EIC C17 H171 SING N N 46 
EIC C17 H172 SING N N 47 
EIC C18 H181 SING N N 48 
EIC C18 H182 SING N N 49 
EIC C18 H183 SING N N 50 
EIC O2  HO2  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 
EIC SMILES           ACDLabs              10.04 O=C(O)CCCCCCC\C=C/C\C=C/CCCCC                                                                                                  
EIC 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/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 
EIC InChIKey         InChI                1.02b OYHQOLUKZRVURQ-BRJHQSCADI                                                                                                      
EIC SMILES_CANONICAL CACTVS               3.341 CCCCC/C=C\C\C=C/CCCCCCCC(O)=O                                                                                                  
EIC SMILES           CACTVS               3.341 CCCCCC=CCC=CCCCCCCCC(O)=O                                                                                                      
EIC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCC\C=C/C\C=C/CCCCCCCC(=O)O                                                                                                  
EIC SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCC=CCC=CCCCCCCCC(=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 
EIC "SYSTEMATIC NAME" ACDLabs              10.04 "(9Z,12Z)-octadeca-9,12-dienoic acid" 
EIC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(9Z,12Z)-octadeca-9,12-dienoic acid" 
# 
