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 2020-06-17 _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 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" EIC InChI InChI 1.03 "InChI=1S/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-" EIC InChIKey InChI 1.03 OYHQOLUKZRVURQ-HZJYTTRNSA-N # # 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EIC "Create component" 2001-04-20 RCSB EIC "Modify descriptor" 2011-06-04 RCSB EIC "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id EIC _pdbx_chem_comp_synonyms.name "9,12-LINOLEIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##