data_EJL # _chem_comp.id EJL _chem_comp.name "(9Z,12Z,15Z,18Z,21Z)-5-oxidanylidenetetracosa-9,12,15,18,21-pentaen-6-ynoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H32 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-08 _chem_comp.pdbx_modified_date 2020-02-07 _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 368.509 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EJL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6JEY _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 EJL C24 C1 C 0 1 N N N 11.754 23.216 9.636 -11.362 -0.833 -0.962 C24 EJL 1 EJL C23 C2 C 0 1 N N N 12.449 22.137 10.444 -10.256 -1.666 -0.313 C23 EJL 2 EJL C22 C3 C 0 1 N N N 13.313 21.296 9.533 -9.321 -2.177 -1.378 C22 EJL 3 EJL C21 C4 C 0 1 N N N 13.259 20.005 9.266 -8.030 -1.981 -1.266 C21 EJL 4 EJL C20 C5 C 0 1 N N N 12.235 19.102 9.801 -7.465 -1.390 -0.001 C20 EJL 5 EJL C19 C6 C 0 1 N N N 10.841 19.646 9.610 -6.376 -2.287 0.530 C19 EJL 6 EJL C18 C7 C 0 1 N N N 9.820 18.823 9.771 -5.198 -1.790 0.812 C18 EJL 7 EJL C17 C8 C 0 1 N N N 10.077 17.350 10.077 -4.976 -0.300 0.760 C17 EJL 8 EJL C16 C9 C 0 1 N N N 8.959 16.707 9.389 -4.393 0.167 2.069 C16 EJL 9 EJL C15 C10 C 0 1 N N N 7.884 16.310 10.038 -3.291 0.875 2.079 C15 EJL 10 EJL C14 C11 C 0 1 N N N 7.740 16.362 11.504 -2.700 1.369 0.784 C14 EJL 11 EJL C13 C12 C 0 1 N N N 6.407 15.874 12.039 -2.479 2.857 0.867 C13 EJL 12 EJL C12 C13 C 0 1 N N N 6.131 14.639 12.481 -1.298 3.360 0.603 C12 EJL 13 EJL C11 C14 C 0 1 N N N 7.102 13.513 12.444 -0.206 2.474 0.061 C11 EJL 14 EJL C10 C15 C 0 1 N N N 7.697 13.366 13.798 0.367 3.090 -1.189 C10 EJL 15 EJL C9 C16 C 0 1 N N N 8.923 12.910 13.974 1.650 3.343 -1.266 C9 EJL 16 EJL C8 C17 C 0 1 N N N 9.854 12.508 12.876 2.523 3.187 -0.047 C8 EJL 17 EJL C7 C18 C 0 1 N N N 10.841 13.591 12.793 3.563 2.180 -0.314 C7 EJL 18 EJL C6 C19 C 0 1 N N N 11.546 14.507 12.631 4.393 1.377 -0.527 C6 EJL 19 EJL C5 C20 C 0 1 N N N 12.314 15.433 12.344 5.405 0.398 -0.787 C5 EJL 20 EJL O2 O1 O 0 1 N N N 11.945 16.384 11.692 5.450 -0.156 -1.866 O2 EJL 21 EJL C4 C21 C 0 1 N N N 13.701 15.299 12.832 6.413 0.054 0.279 C4 EJL 22 EJL C3 C22 C 0 1 N N N 13.779 15.882 14.240 7.374 -1.011 -0.252 C3 EJL 23 EJL C2 C23 C 0 1 N N N 14.715 14.995 15.016 8.397 -1.360 0.831 C2 EJL 24 EJL C1 C24 C 0 1 N N N 15.831 15.698 15.763 9.344 -2.409 0.308 C1 EJL 25 EJL "O1'" O2 O 0 1 N N N 15.739 16.902 16.043 9.213 -2.835 -0.815 "O1'" EJL 26 EJL O1 O3 O 0 1 N N N 16.825 15.010 16.080 10.332 -2.871 1.090 O1 EJL 27 EJL H1 H1 H 0 1 N N N 11.126 23.826 10.302 -10.919 0.011 -1.491 H1 EJL 28 EJL H2 H2 H 0 1 N N N 12.508 23.856 9.155 -11.918 -1.452 -1.666 H2 EJL 29 EJL H3 H3 H 0 1 N N N 11.124 22.748 8.865 -12.039 -0.463 -0.191 H3 EJL 30 EJL H4 H4 H 0 1 N N N 11.695 21.498 10.925 -9.700 -1.047 0.392 H4 EJL 31 EJL H5 H5 H 0 1 N N N 13.078 22.606 11.215 -10.699 -2.510 0.216 H5 EJL 32 EJL H6 H6 H 0 1 N N N 14.096 21.835 9.021 -9.715 -2.705 -2.234 H6 EJL 33 EJL H7 H7 H 0 1 N N N 14.014 19.589 8.615 -7.372 -2.243 -2.081 H7 EJL 34 EJL H8 H8 H 0 1 N N N 12.311 18.134 9.285 -7.052 -0.404 -0.213 H8 EJL 35 EJL H9 H9 H 0 1 N N N 12.415 18.959 10.877 -8.257 -1.300 0.743 H9 EJL 36 EJL H10 H10 H 0 1 N N N 10.682 20.682 9.348 -6.568 -3.339 0.678 H10 EJL 37 EJL H11 H11 H 0 1 N N N 8.808 19.191 9.686 -4.385 -2.447 1.082 H11 EJL 38 EJL H12 H12 H 0 1 N N N 10.049 17.154 11.159 -4.286 -0.063 -0.050 H12 EJL 39 EJL H13 H13 H 0 1 N N N 11.043 17.018 9.670 -5.927 0.203 0.586 H13 EJL 40 EJL H14 H14 H 0 1 N N N 9.016 16.554 8.321 -4.884 -0.081 2.998 H14 EJL 41 EJL H15 H15 H 0 1 N N N 7.057 15.923 9.461 -2.806 1.105 3.016 H15 EJL 42 EJL H16 H16 H 0 1 N N N 8.532 15.740 11.946 -1.748 0.869 0.605 H16 EJL 43 EJL H17 H17 H 0 1 N N N 7.873 17.407 11.822 -3.385 1.148 -0.035 H17 EJL 44 EJL H18 H18 H 0 1 N N N 5.601 16.592 12.066 -3.293 3.509 1.145 H18 EJL 45 EJL H19 H19 H 0 1 N N N 5.148 14.451 12.887 -1.107 4.409 0.773 H19 EJL 46 EJL H20 H20 H 0 1 N N N 6.584 12.584 12.162 0.581 2.368 0.808 H20 EJL 47 EJL H21 H21 H 0 1 N N N 7.894 13.728 11.711 -0.618 1.492 -0.174 H21 EJL 48 EJL H22 H22 H 0 1 N N N 7.110 13.640 14.662 -0.280 3.323 -2.022 H22 EJL 49 EJL H23 H23 H 0 1 N N N 9.281 12.820 14.989 2.082 3.663 -2.202 H23 EJL 50 EJL H24 H24 H 0 1 N N N 9.309 12.409 11.925 2.993 4.141 0.188 H24 EJL 51 EJL H25 H25 H 0 1 N N N 10.347 11.555 13.118 1.914 2.864 0.797 H25 EJL 52 EJL H26 H26 H 0 1 N N N 13.985 14.237 12.854 6.975 0.948 0.549 H26 EJL 53 EJL H27 H27 H 0 1 N N N 14.383 15.847 12.165 5.895 -0.329 1.158 H27 EJL 54 EJL H28 H28 H 0 1 N N N 14.170 16.910 14.205 6.812 -1.905 -0.522 H28 EJL 55 EJL H29 H29 H 0 1 N N N 12.783 15.884 14.706 7.891 -0.628 -1.131 H29 EJL 56 EJL H30 H30 H 0 1 N N N 14.117 14.437 15.752 8.959 -0.465 1.101 H30 EJL 57 EJL H31 H31 H 0 1 N N N 15.176 14.291 14.308 7.880 -1.743 1.710 H31 EJL 58 EJL H32 H32 H 0 1 N N N 17.451 15.553 16.545 10.914 -3.544 0.711 H32 EJL 59 # # 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 EJL C21 C22 DOUB N Z 1 EJL C21 C20 SING N N 2 EJL C16 C15 DOUB N Z 3 EJL C16 C17 SING N N 4 EJL C22 C23 SING N N 5 EJL C19 C18 DOUB N Z 6 EJL C19 C20 SING N N 7 EJL C24 C23 SING N N 8 EJL C18 C17 SING N N 9 EJL C15 C14 SING N N 10 EJL C14 C13 SING N N 11 EJL O2 C5 DOUB N N 12 EJL C13 C12 DOUB N Z 13 EJL C5 C6 SING N N 14 EJL C5 C4 SING N N 15 EJL C11 C12 SING N N 16 EJL C11 C10 SING N N 17 EJL C6 C7 TRIP N N 18 EJL C7 C8 SING N N 19 EJL C4 C3 SING N N 20 EJL C8 C9 SING N N 21 EJL C10 C9 DOUB N Z 22 EJL C3 C2 SING N N 23 EJL C2 C1 SING N N 24 EJL C1 "O1'" DOUB N N 25 EJL C1 O1 SING N N 26 EJL C24 H1 SING N N 27 EJL C24 H2 SING N N 28 EJL C24 H3 SING N N 29 EJL C23 H4 SING N N 30 EJL C23 H5 SING N N 31 EJL C22 H6 SING N N 32 EJL C21 H7 SING N N 33 EJL C20 H8 SING N N 34 EJL C20 H9 SING N N 35 EJL C19 H10 SING N N 36 EJL C18 H11 SING N N 37 EJL C17 H12 SING N N 38 EJL C17 H13 SING N N 39 EJL C16 H14 SING N N 40 EJL C15 H15 SING N N 41 EJL C14 H16 SING N N 42 EJL C14 H17 SING N N 43 EJL C13 H18 SING N N 44 EJL C12 H19 SING N N 45 EJL C11 H20 SING N N 46 EJL C11 H21 SING N N 47 EJL C10 H22 SING N N 48 EJL C9 H23 SING N N 49 EJL C8 H24 SING N N 50 EJL C8 H25 SING N N 51 EJL C4 H26 SING N N 52 EJL C4 H27 SING N N 53 EJL C3 H28 SING N N 54 EJL C3 H29 SING N N 55 EJL C2 H30 SING N N 56 EJL C2 H31 SING N N 57 EJL O1 H32 SING N N 58 # # 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 EJL InChI InChI 1.03 "InChI=1S/C24H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(25)21-19-22-24(26)27/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17,19,21-22H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,13-12-,16-15-" EJL InChIKey InChI 1.03 LHUWCJHCWHNRNX-JLNKQSITSA-N EJL SMILES_CANONICAL CACTVS 3.385 "CC\C=C/C/C=C\C\C=C/C/C=C\C\C=C/CC#CC(=O)CCCC(O)=O" EJL SMILES CACTVS 3.385 "CCC=CCC=CCC=CCC=CCC=CCC#CC(=O)CCCC(O)=O" EJL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC#CC(=O)CCCC(=O)O" EJL SMILES "OpenEye OEToolkits" 2.0.7 "CCC=CCC=CCC=CCC=CCC=CCC#CC(=O)CCCC(=O)O" # _pdbx_chem_comp_identifier.comp_id EJL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(9~{Z},12~{Z},15~{Z},18~{Z},21~{Z})-5-oxidanylidenetetracosa-9,12,15,18,21-pentaen-6-ynoic 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 EJL "Create component" 2020-01-08 PDBJ EJL "Initial release" 2020-02-12 RCSB ##