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 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 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 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" LAX InChI InChI 1.03 "InChI=1S/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-" LAX InChIKey InChI 1.03 HOBAELRKJCKHQD-QNEBEIHSSA-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 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LAX "Create component" 2000-08-10 RCSB LAX "Modify descriptor" 2011-06-04 RCSB LAX "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LAX _pdbx_chem_comp_synonyms.name "DIHOMO-GAMMA-LINOLENIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##