data_7HW # _chem_comp.id 7HW _chem_comp.name "(4Z,7Z,10Z,13Z,16Z,19R,20R)-19,20-dihydroxydocosa-4,7,10,13,16-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 2016-10-30 _chem_comp.pdbx_modified_date 2017-10-06 _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 7HW _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 5TNF _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 7HW C1 C1 C 0 1 N N N 20.508 20.648 -24.670 -9.161 2.753 0.373 C1 7HW 1 7HW C2 C2 C 0 1 N N N 21.572 20.962 -25.668 -8.539 1.779 -0.630 C2 7HW 2 7HW C4 C3 C 0 1 N N R 23.774 20.301 -26.642 -6.819 -0.007 -0.933 C4 7HW 3 7HW C6 C4 C 0 1 N N N 22.666 20.756 -28.839 -5.109 -1.781 -1.212 C6 7HW 4 7HW C12 C5 C 0 1 N N N 20.115 26.215 -31.550 0.242 -0.309 2.147 C12 7HW 5 7HW C13 C6 C 0 1 N N N 20.639 26.798 -32.696 1.457 0.177 2.098 C13 7HW 6 7HW C14 C7 C 0 1 N N N 22.124 26.830 -33.010 2.078 0.518 0.768 C14 7HW 7 7HW C15 C8 C 0 1 N N N 22.332 26.781 -34.514 2.564 1.944 0.792 C15 7HW 8 7HW C16 C9 C 0 1 N N N 21.813 27.732 -35.389 3.806 2.218 0.477 C16 7HW 9 7HW C17 C10 C 0 1 N N N 20.411 27.671 -35.900 4.698 1.140 -0.082 C17 7HW 10 7HW C18 C11 C 0 1 N N N 20.386 27.841 -37.386 5.299 1.608 -1.382 C18 7HW 11 7HW O4 O1 O 0 1 N N N 18.559 31.675 -35.838 9.168 -0.470 0.976 O4 7HW 12 7HW C22 C12 C 0 1 N N N 17.655 30.819 -36.015 9.246 -0.791 -0.186 C22 7HW 13 7HW O3 O2 O 0 1 N N N 16.800 30.608 -35.111 10.116 -1.742 -0.563 O3 7HW 14 7HW C21 C13 C 0 1 N N N 17.595 30.047 -37.300 8.367 -0.124 -1.213 C21 7HW 15 7HW C20 C14 C 0 1 N N N 18.005 28.603 -37.251 7.476 0.913 -0.525 C20 7HW 16 7HW C19 C15 C 0 1 N N N 19.294 28.403 -38.012 6.597 1.579 -1.551 C19 7HW 17 7HW C11 C16 C 0 1 N N N 20.755 25.067 -30.841 -0.475 -0.677 0.874 C11 7HW 18 7HW C10 C17 C 0 1 N N N 19.698 24.370 -30.018 -0.957 -2.102 0.962 C10 7HW 19 7HW C9 C18 C 0 1 N N N 20.054 23.389 -29.094 -2.207 -2.389 0.696 C9 7HW 20 7HW C8 C19 C 0 1 N N N 21.516 23.006 -28.942 -3.118 -1.331 0.129 C8 7HW 21 7HW C7 C20 C 0 1 N N N 21.717 21.588 -29.435 -3.806 -1.867 -1.100 C7 7HW 22 7HW C5 C21 C 0 1 N N N 23.518 21.302 -27.735 -5.901 -0.990 -0.203 C5 7HW 23 7HW O2 O3 O 0 1 N N N 24.605 20.942 -25.737 -7.789 -0.733 -1.691 O2 7HW 24 7HW C3 C22 C 0 1 N N R 22.524 19.831 -25.954 -7.530 0.881 0.089 C3 7HW 25 7HW O1 O4 O 0 1 N Y N 21.852 18.792 -26.659 -8.214 0.061 1.038 O1 7HW 26 7HW H1 H1 H 0 1 N N N 19.866 21.530 -24.528 -9.880 3.392 -0.140 H1 7HW 27 7HW H2 H2 H 0 1 N N N 19.900 19.807 -25.035 -9.668 2.192 1.158 H2 7HW 28 7HW H3 H3 H 0 1 N N N 20.974 20.376 -23.711 -8.378 3.368 0.815 H3 7HW 29 7HW H4 H4 H 0 1 N N N 22.156 21.813 -25.289 -9.323 1.163 -1.072 H4 7HW 30 7HW H5 H5 H 0 1 N N N 21.083 21.244 -26.612 -8.032 2.340 -1.415 H5 7HW 31 7HW H6 H6 H 0 1 N N N 24.285 19.429 -27.077 -6.225 0.614 -1.604 H6 7HW 32 7HW H7 H7 H 0 1 N N N 22.784 19.734 -29.169 -5.615 -2.278 -2.027 H7 7HW 33 7HW H8 H8 H 0 1 N N N 19.195 26.613 -31.150 -0.247 -0.447 3.101 H8 7HW 34 7HW H10 H10 H 0 1 N N N 19.956 27.251 -33.399 2.013 0.333 3.010 H10 7HW 35 7HW H12 H12 H 0 1 N N N 22.615 25.962 -32.545 2.919 -0.149 0.578 H12 7HW 36 7HW H13 H13 H 0 1 N N N 22.562 27.757 -32.611 1.336 0.400 -0.021 H13 7HW 37 7HW H14 H14 H 0 1 N N N 22.912 25.968 -34.925 1.889 2.740 1.068 H14 7HW 38 7HW H16 H16 H 0 1 N N N 22.448 28.544 -35.710 4.191 3.218 0.619 H16 7HW 39 7HW H18 H18 H 0 1 N N N 19.821 28.474 -35.434 5.495 0.922 0.629 H18 7HW 40 7HW H19 H19 H 0 1 N N N 19.973 26.696 -35.640 4.111 0.238 -0.257 H19 7HW 41 7HW H20 H20 H 0 1 N N N 21.233 27.520 -37.975 4.659 1.968 -2.174 H20 7HW 42 7HW H21 H21 H 0 1 N N N 16.978 31.172 -34.368 10.658 -2.141 0.131 H21 7HW 43 7HW H22 H22 H 0 1 N N N 18.252 30.554 -38.022 8.990 0.370 -1.959 H22 7HW 44 7HW H23 H23 H 0 1 N N N 16.557 30.084 -37.661 7.743 -0.874 -1.699 H23 7HW 45 7HW H24 H24 H 0 1 N N N 17.216 27.985 -37.704 6.854 0.419 0.221 H24 7HW 46 7HW H25 H25 H 0 1 N N N 18.151 28.302 -36.203 8.100 1.662 -0.038 H25 7HW 47 7HW H26 H26 H 0 1 N N N 19.360 28.701 -39.048 7.038 2.034 -2.426 H26 7HW 48 7HW H27 H27 H 0 1 N N N 21.178 24.365 -31.575 -1.328 -0.014 0.732 H27 7HW 49 7HW H28 H28 H 0 1 N N N 21.556 25.436 -30.183 0.208 -0.576 0.030 H28 7HW 50 7HW H29 H29 H 0 1 N N N 18.659 24.634 -30.146 -0.272 -2.888 1.245 H29 7HW 51 7HW H30 H30 H 0 1 N N N 19.298 22.906 -28.492 -2.585 -3.383 0.883 H30 7HW 52 7HW H31 H31 H 0 1 N N N 21.804 23.071 -27.882 -3.866 -1.058 0.873 H31 7HW 53 7HW H32 H32 H 0 1 N N N 22.139 23.692 -29.534 -2.532 -0.451 -0.137 H32 7HW 54 7HW H33 H33 H 0 1 N N N 21.120 21.217 -30.255 -3.225 -2.322 -1.889 H33 7HW 55 7HW H34 H34 H 0 1 N N N 24.484 21.613 -28.159 -5.218 -0.439 0.443 H34 7HW 56 7HW H35 H35 H 0 1 N N N 23.010 22.175 -27.299 -6.503 -1.670 0.400 H35 7HW 57 7HW H36 H36 H 0 1 N N N 24.804 20.354 -25.017 -8.354 -1.309 -1.157 H36 7HW 58 7HW H37 H37 H 0 1 N N N 22.834 19.426 -24.979 -6.797 1.500 0.605 H37 7HW 59 7HW H38 H38 H 0 1 N Y N 21.073 18.536 -26.180 -8.884 -0.518 0.648 H38 7HW 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 7HW C19 C18 DOUB N Z 1 7HW C19 C20 SING N N 2 7HW C18 C17 SING N N 3 7HW C21 C20 SING N N 4 7HW C21 C22 SING N N 5 7HW C22 O4 DOUB N N 6 7HW C22 O3 SING N N 7 7HW C17 C16 SING N N 8 7HW C16 C15 DOUB N Z 9 7HW C15 C14 SING N N 10 7HW C14 C13 SING N N 11 7HW C13 C12 DOUB N Z 12 7HW C12 C11 SING N N 13 7HW C11 C10 SING N N 14 7HW C10 C9 DOUB N Z 15 7HW C7 C8 SING N N 16 7HW C7 C6 DOUB N Z 17 7HW C9 C8 SING N N 18 7HW C6 C5 SING N N 19 7HW C5 C4 SING N N 20 7HW C4 C3 SING N N 21 7HW C4 O2 SING N N 22 7HW C3 C2 SING N N 23 7HW C2 C1 SING N N 24 7HW C3 O1 SING N N 25 7HW C1 H1 SING N N 26 7HW C1 H2 SING N N 27 7HW C1 H3 SING N N 28 7HW C2 H4 SING N N 29 7HW C2 H5 SING N N 30 7HW C4 H6 SING N N 31 7HW C6 H7 SING N N 32 7HW C12 H8 SING N N 33 7HW C13 H10 SING N N 34 7HW C14 H12 SING N N 35 7HW C14 H13 SING N N 36 7HW C15 H14 SING N N 37 7HW C16 H16 SING N N 38 7HW C17 H18 SING N N 39 7HW C17 H19 SING N N 40 7HW C18 H20 SING N N 41 7HW O3 H21 SING N N 42 7HW C21 H22 SING N N 43 7HW C21 H23 SING N N 44 7HW C20 H24 SING N N 45 7HW C20 H25 SING N N 46 7HW C19 H26 SING N N 47 7HW C11 H27 SING N N 48 7HW C11 H28 SING N N 49 7HW C10 H29 SING N N 50 7HW C9 H30 SING N N 51 7HW C8 H31 SING N N 52 7HW C8 H32 SING N N 53 7HW C7 H33 SING N N 54 7HW C5 H34 SING N N 55 7HW C5 H35 SING N N 56 7HW O2 H36 SING N N 57 7HW C3 H37 SING N N 58 7HW O1 H38 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 7HW SMILES ACDLabs 12.01 "CCC(C(O)C[C@H]=CC/C=C\C[C@H]=[C@H]C[C@H]=[C@H]C[C@H]=CCCC(=O)O)O" 7HW InChI InChI 1.03 "InChI=1S/C22H34O4/c1-2-20(23)21(24)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(25)26/h3-4,7-10,13-16,20-21,23-24H,2,5-6,11-12,17-19H2,1H3,(H,25,26)/b4-3-,9-7?,10-8-,15-13-,16-14-/t20-,21-/m1/s1" 7HW InChIKey InChI 1.03 FFXKPSNQCPNORO-KVZKRMIJSA-N 7HW SMILES_CANONICAL CACTVS 3.385 "CC[C@@H](O)[C@H](O)C\C=C/C/C=C\C\C=C/C\C=C/C\C=C/CCC(O)=O" 7HW SMILES CACTVS 3.385 "CC[CH](O)[CH](O)CC=CCC=CCC=CCC=CCC=CCCC(O)=O" 7HW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@H]([C@@H](C/C=C\C/C=C\C/C=C\CC=CC/C=C\CCC(=O)O)O)O" 7HW SMILES "OpenEye OEToolkits" 2.0.6 "CCC(C(CC=CCC=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 7HW "SYSTEMATIC NAME" ACDLabs 12.01 "(4Z,7Z,10Z,13Z,16Z,19R,20R)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid" 7HW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4~{Z},10~{Z},13~{Z},16~{Z},19~{R},20~{R})-19,20-bis(oxidanyl)docosa-4,7,10,13,16-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 7HW "Create component" 2016-10-30 RCSB 7HW "Modify formula" 2016-11-10 RCSB 7HW "Initial release" 2017-10-11 RCSB #