data_7EZ # _chem_comp.id 7EZ _chem_comp.name "(4Z,7Z,10Z,13Z,16R,17R,19Z)-16,17-dihydroxydocosa-4,7,10,13,19-pentaenoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H34 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-17 _chem_comp.pdbx_modified_date 2017-10-13 _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 362.503 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7EZ _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 5TNR _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 7EZ C1 C1 C 0 1 N N N -5.178 -4.959 -21.705 -8.488 3.944 -0.980 C1 7EZ 1 7EZ C2 C2 C 0 1 N N N -5.472 -4.719 -23.185 -7.312 3.101 -0.483 C2 7EZ 2 7EZ C3 C3 C 0 1 N N N -6.853 -4.078 -23.375 -7.748 2.281 0.704 C3 7EZ 3 7EZ C4 C4 C 0 1 N N N -7.641 -4.382 -24.401 -7.508 0.993 0.734 C4 7EZ 4 7EZ C5 C5 C 0 1 N N N -7.285 -5.396 -25.497 -6.673 0.357 -0.348 C5 7EZ 5 7EZ C6 C6 C 0 1 N N R -8.514 -6.280 -25.781 -5.523 -0.425 0.290 C6 7EZ 6 7EZ C7 C7 C 0 1 N N R -8.094 -7.609 -26.434 -4.605 -0.967 -0.808 C7 7EZ 7 7EZ C8 C8 C 0 1 N N N -7.057 -7.440 -27.544 -3.526 -1.852 -0.180 C8 7EZ 8 7EZ C9 C9 C 0 1 N N N -7.527 -6.523 -28.674 -2.550 -2.286 -1.243 C9 7EZ 9 7EZ C10 C10 C 0 1 N N N -6.692 -5.924 -29.511 -1.263 -2.141 -1.049 C10 7EZ 10 7EZ C11 C11 C 0 1 N N N -5.153 -6.049 -29.478 -0.750 -1.674 0.289 C11 7EZ 11 7EZ O4 O1 O 0 1 N N N 1.394 -9.656 -37.827 9.030 -0.533 -0.072 O4 7EZ 12 7EZ C22 C12 C 0 1 N N N 1.818 -8.923 -36.892 8.993 0.304 -0.942 C22 7EZ 13 7EZ O3 O2 O 0 1 N N N 2.644 -9.378 -36.052 9.879 0.264 -1.950 O3 7EZ 14 7EZ C21 C13 C 0 1 N N N 1.316 -7.485 -36.776 7.952 1.393 -0.897 C21 7EZ 15 7EZ C20 C14 C 0 1 N N N -0.067 -7.455 -36.120 7.075 1.209 0.343 C20 7EZ 16 7EZ C19 C15 C 0 1 N N N -0.504 -6.010 -35.839 6.035 2.298 0.389 C19 7EZ 17 7EZ C18 C16 C 0 1 N N N -1.165 -5.749 -34.727 4.768 1.989 0.516 C18 7EZ 18 7EZ C17 C17 C 0 1 N N N -1.463 -6.889 -33.763 4.364 0.562 0.785 C17 7EZ 19 7EZ C16 C18 C 0 1 N N N -2.843 -7.460 -34.065 3.467 0.514 1.995 C16 7EZ 20 7EZ C15 C19 C 0 1 N N N -3.758 -7.453 -33.121 2.299 -0.075 1.922 C15 7EZ 21 7EZ C14 C20 C 0 1 N N N -3.420 -6.864 -31.753 1.921 -0.847 0.684 C14 7EZ 22 7EZ C13 C21 C 0 1 N N N -3.915 -7.857 -30.704 1.492 -2.239 1.071 C13 7EZ 23 7EZ C12 C22 C 0 1 N N N -4.691 -7.488 -29.700 0.278 -2.649 0.801 C12 7EZ 24 7EZ O2 O3 O 0 1 N N N -7.464 -8.435 -25.484 -5.373 -1.737 -1.734 O2 7EZ 25 7EZ H1 H1 H 0 1 N N N -4.184 -5.418 -21.598 -9.307 3.288 -1.273 H1 7EZ 26 7EZ H2 H2 H 0 1 N N N -5.199 -4.000 -21.167 -8.821 4.608 -0.182 H2 7EZ 27 7EZ H3 H3 H 0 1 N N N -5.940 -5.632 -21.284 -8.172 4.538 -1.838 H3 7EZ 28 7EZ H4 H4 H 0 1 N N N -5.446 -5.681 -23.717 -6.978 2.437 -1.281 H4 7EZ 29 7EZ H5 H5 H 0 1 N N N -4.704 -4.049 -23.600 -6.492 3.757 -0.190 H5 7EZ 30 7EZ H6 H6 H 0 1 N N N -7.196 -3.355 -22.650 -8.258 2.754 1.529 H6 7EZ 31 7EZ H7 H7 H 0 1 N N N -8.596 -3.882 -24.468 -7.908 0.388 1.533 H7 7EZ 32 7EZ H8 H8 H 0 1 N N N -6.448 -6.025 -25.160 -7.293 -0.322 -0.933 H8 7EZ 33 7EZ H9 H9 H 0 1 N N N -6.995 -4.862 -26.414 -6.269 1.132 -0.998 H9 7EZ 34 7EZ H10 H10 H 0 1 N N N -8.949 -6.535 -24.803 -4.955 0.235 0.946 H10 7EZ 35 7EZ H12 H12 H 0 1 N N N -8.987 -8.101 -26.848 -4.133 -0.135 -1.331 H12 7EZ 36 7EZ H13 H13 H 0 1 N N N -6.834 -8.430 -27.968 -2.998 -1.289 0.590 H13 7EZ 37 7EZ H14 H14 H 0 1 N N N -6.142 -7.014 -27.106 -3.991 -2.730 0.267 H14 7EZ 38 7EZ H15 H15 H 0 1 N N N -8.587 -6.356 -28.795 -2.912 -2.716 -2.165 H15 7EZ 39 7EZ H16 H16 H 0 1 N N N -7.123 -5.298 -30.278 -0.569 -2.356 -1.848 H16 7EZ 40 7EZ H17 H17 H 0 1 N N N -4.790 -5.707 -28.498 -0.295 -0.690 0.181 H17 7EZ 41 7EZ H18 H18 H 0 1 N N N -4.728 -5.414 -30.269 -1.579 -1.616 0.995 H18 7EZ 42 7EZ H19 H19 H 0 1 N N N 2.844 -10.283 -36.262 10.527 -0.453 -1.936 H19 7EZ 43 7EZ H20 H20 H 0 1 N N N 2.021 -6.903 -36.164 8.444 2.364 -0.854 H20 7EZ 44 7EZ H21 H21 H 0 1 N N N 1.251 -7.042 -37.781 7.331 1.340 -1.792 H21 7EZ 45 7EZ H22 H22 H 0 1 N N N -0.796 -7.928 -36.794 6.583 0.238 0.300 H22 7EZ 46 7EZ H23 H23 H 0 1 N N N -0.029 -8.011 -35.172 7.696 1.262 1.238 H23 7EZ 47 7EZ H24 H24 H 0 1 N N N -0.274 -5.221 -36.539 6.333 3.333 0.316 H24 7EZ 48 7EZ H25 H25 H 0 1 N N N -1.489 -4.743 -34.504 4.013 2.756 0.427 H25 7EZ 49 7EZ H26 H26 H 0 1 N N N -0.705 -7.678 -33.882 3.830 0.166 -0.079 H26 7EZ 50 7EZ H27 H27 H 0 1 N N N -1.440 -6.512 -32.730 5.255 -0.039 0.969 H27 7EZ 51 7EZ H28 H28 H 0 1 N N N -3.066 -7.865 -35.041 3.787 0.964 2.923 H28 7EZ 52 7EZ H29 H29 H 0 1 N N N -4.740 -7.860 -33.311 1.607 -0.007 2.748 H29 7EZ 53 7EZ H30 H30 H 0 1 N N N -2.333 -6.726 -31.659 1.099 -0.342 0.177 H30 7EZ 54 7EZ H31 H31 H 0 1 N N N -3.925 -5.895 -31.624 2.780 -0.905 0.015 H31 7EZ 55 7EZ H32 H32 H 0 1 N N N -3.622 -8.893 -30.785 2.186 -2.898 1.572 H32 7EZ 56 7EZ H33 H33 H 0 1 N N N -5.016 -8.243 -29.000 0.014 -3.687 0.945 H33 7EZ 57 7EZ H34 H34 H 0 1 N N N -8.054 -8.587 -24.755 -5.822 -2.496 -1.337 H34 7EZ 58 7EZ O1 O4 O 0 1 N Y N -9.506 -5.592 -26.537 -6.050 -1.514 1.050 O1 7EZ 59 7EZ H11 H11 H 0 1 N Y N -9.734 -4.781 -26.098 -6.569 -2.143 0.529 H11 7EZ 60 # 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 7EZ O4 C22 DOUB N N 1 7EZ C22 C21 SING N N 2 7EZ C22 O3 SING N N 3 7EZ C21 C20 SING N N 4 7EZ C20 C19 SING N N 5 7EZ C19 C18 DOUB N Z 6 7EZ C18 C17 SING N N 7 7EZ C16 C17 SING N N 8 7EZ C16 C15 DOUB N Z 9 7EZ C15 C14 SING N N 10 7EZ C14 C13 SING N N 11 7EZ C13 C12 DOUB N Z 12 7EZ C12 C11 SING N N 13 7EZ C10 C11 SING N N 14 7EZ C10 C9 DOUB N Z 15 7EZ C9 C8 SING N N 16 7EZ C8 C7 SING N N 17 7EZ C7 C6 SING N N 18 7EZ C7 O2 SING N N 19 7EZ C6 C5 SING N N 20 7EZ C5 C4 SING N N 21 7EZ C4 C3 DOUB N Z 22 7EZ C3 C2 SING N N 23 7EZ C2 C1 SING N N 24 7EZ C1 H1 SING N N 25 7EZ C1 H2 SING N N 26 7EZ C1 H3 SING N N 27 7EZ C2 H4 SING N N 28 7EZ C2 H5 SING N N 29 7EZ C3 H6 SING N N 30 7EZ C4 H7 SING N N 31 7EZ C5 H8 SING N N 32 7EZ C5 H9 SING N N 33 7EZ C6 H10 SING N N 34 7EZ C7 H12 SING N N 35 7EZ C8 H13 SING N N 36 7EZ C8 H14 SING N N 37 7EZ C9 H15 SING N N 38 7EZ C10 H16 SING N N 39 7EZ C11 H17 SING N N 40 7EZ C11 H18 SING N N 41 7EZ O3 H19 SING N N 42 7EZ C21 H20 SING N N 43 7EZ C21 H21 SING N N 44 7EZ C20 H22 SING N N 45 7EZ C20 H23 SING N N 46 7EZ C19 H24 SING N N 47 7EZ C18 H25 SING N N 48 7EZ C17 H26 SING N N 49 7EZ C17 H27 SING N N 50 7EZ C16 H28 SING N N 51 7EZ C15 H29 SING N N 52 7EZ C14 H30 SING N N 53 7EZ C14 H31 SING N N 54 7EZ C13 H32 SING N N 55 7EZ C12 H33 SING N N 56 7EZ O2 H34 SING N N 57 7EZ C6 O1 SING N N 58 7EZ O1 H11 SING N N 59 # 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 7EZ SMILES ACDLabs 12.01 "CC[C@H]=[C@H]CC(O)C(O)C[C@H]=CC/C=C\C/C=C\C/C=C\CCC(=O)O" 7EZ InChI InChI 1.03 "InChI=1S/C22H34O4/c1-2-3-14-17-20(23)21(24)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(25)26/h3,5-8,11-15,20-21,23-24H,2,4,9-10,16-19H2,1H3,(H,25,26)/b7-5-,8-6-,13-11-,14-3-,15-12-/t20-,21-/m1/s1" 7EZ InChIKey InChI 1.03 YXQCSWUATWXVGK-QJJBBLQJSA-N 7EZ SMILES_CANONICAL CACTVS 3.385 "CC\C=C/C[C@@H](O)[C@H](O)C\C=C/C\C=C/C/C=C\C\C=C/CCC(O)=O" 7EZ SMILES CACTVS 3.385 "CCC=CC[CH](O)[CH](O)CC=CCC=CCC=CCC=CCCC(O)=O" 7EZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC/C=C\CC([C@@H](C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O)O)O" 7EZ SMILES "OpenEye OEToolkits" 2.0.6 "CCC=CCC(C(CC=CCC=CCC=CCC=CCCC(=O)O)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 7EZ "SYSTEMATIC NAME" ACDLabs 12.01 "(4Z,7Z,10Z,13Z,16R,17R,19Z)-16,17-dihydroxydocosa-4,7,10,13,19-pentaenoic acid" 7EZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4~{Z},7~{Z},10~{Z},13~{Z},16~{R},19~{Z})-16,17-bis(oxidanyl)docosa-4,7,10,13,19-pentaenoic 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 7EZ "Create component" 2016-10-17 RCSB 7EZ "Initial release" 2017-10-18 RCSB #