data_7MS # _chem_comp.id 7MS _chem_comp.name "(5Z,8Z,11Z,14Z,17R,18R)-17,18-dihydroxyicosa-5,8,11,14-tetraenoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H32 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-16 _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 336.466 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7MS _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 5TNH _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 7MS C1 C1 C 0 1 N N N -4.575 21.430 -24.336 -8.145 -0.303 -2.979 C1 7MS 1 7MS C2 C2 C 0 1 N N N -5.463 21.225 -25.546 -7.441 -1.175 -1.937 C2 7MS 2 7MS C3 C3 C 0 1 N N R -6.453 22.298 -25.868 -6.576 -0.293 -1.035 C3 7MS 3 7MS C4 C4 C 0 1 N N R -7.739 21.754 -26.536 -5.776 -1.175 -0.074 C4 7MS 4 7MS C5 C5 C 0 1 N N N -7.483 20.739 -27.634 -5.007 -0.291 0.910 C5 7MS 5 7MS C6 C6 C 0 1 N N N -6.646 21.334 -28.742 -4.125 -1.153 1.776 C6 7MS 6 7MS C7 C7 C 0 1 N N N -5.437 20.717 -29.081 -2.849 -0.881 1.888 C7 7MS 7 7MS C8 C8 C 0 1 N N N -5.266 19.215 -28.789 -2.293 0.384 1.286 C8 7MS 8 7MS C9 C9 C 0 1 N N N -3.798 18.859 -28.801 -1.543 1.156 2.341 C9 7MS 9 7MS C10 C10 C 0 1 N N N -3.394 17.780 -29.589 -0.313 1.547 2.117 C10 7MS 10 7MS C11 C11 C 0 1 N N N -4.405 17.051 -30.486 0.295 1.372 0.749 C11 7MS 11 7MS C12 C12 C 0 1 N N N -3.605 16.193 -31.452 0.831 2.695 0.266 C12 7MS 12 7MS C13 C13 C 0 1 N N N -4.174 15.243 -32.324 2.073 2.789 -0.140 C13 7MS 13 7MS O4 O1 O 0 1 N N N -4.449 11.146 -30.628 9.014 -2.272 0.936 O4 7MS 14 7MS C20 C14 C 0 1 N N N -5.241 11.241 -31.597 8.164 -1.800 0.009 C20 7MS 15 7MS O3 O2 O 0 1 N N N -5.322 10.302 -32.433 8.043 -2.374 -1.047 O3 7MS 16 7MS C19 C15 C 0 1 N N N -6.088 12.464 -31.768 7.362 -0.555 0.287 C19 7MS 17 7MS C18 C16 C 0 1 N N N -7.144 12.472 -32.887 6.480 -0.237 -0.922 C18 7MS 18 7MS C17 C17 C 0 1 N N N -7.283 13.710 -33.701 5.665 1.027 -0.641 C17 7MS 19 7MS C16 C18 C 0 1 N N N -6.187 13.759 -34.706 4.796 1.341 -1.832 C16 7MS 20 7MS C15 C19 C 0 1 N N N -5.129 14.623 -34.504 3.506 1.507 -1.676 C15 7MS 21 7MS C14 C20 C 0 1 N N N -5.196 15.632 -33.370 2.914 1.547 -0.291 C14 7MS 22 7MS O2 O3 O 0 1 N N N -8.535 21.204 -25.524 -6.670 -2.025 0.648 O2 7MS 23 7MS H1 H1 H 0 1 N N N -3.903 20.567 -24.223 -8.775 0.429 -2.474 H1 7MS 24 7MS H2 H2 H 0 1 N N N -3.978 22.344 -24.470 -7.400 0.214 -3.583 H2 7MS 25 7MS H3 H3 H 0 1 N N N -5.199 21.528 -23.436 -8.761 -0.932 -3.622 H3 7MS 26 7MS H4 H4 H 0 1 N N N -6.027 20.294 -25.386 -8.186 -1.692 -1.333 H4 7MS 27 7MS H5 H5 H 0 1 N N N -4.806 21.110 -26.421 -6.811 -1.907 -2.442 H5 7MS 28 7MS H6 H6 H 0 1 N N N -6.769 22.732 -24.908 -5.889 0.291 -1.648 H6 7MS 29 7MS H8 H8 H 0 1 N N N -8.263 22.610 -26.986 -5.073 -1.785 -0.641 H8 7MS 30 7MS H9 H9 H 0 1 N N N -8.447 20.409 -28.050 -4.391 0.418 0.356 H9 7MS 31 7MS H10 H10 H 0 1 N N N -6.952 19.875 -27.208 -5.712 0.253 1.537 H10 7MS 32 7MS H11 H11 H 0 1 N N N -6.975 22.221 -29.264 -4.545 -1.996 2.305 H11 7MS 33 7MS H13 H13 H 0 1 N N N -4.639 21.283 -29.539 -2.194 -1.562 2.411 H13 7MS 34 7MS H15 H15 H 0 1 N N N -5.690 18.984 -27.801 -1.615 0.132 0.470 H15 7MS 35 7MS H16 H16 H 0 1 N N N -5.790 18.631 -29.559 -3.111 0.994 0.903 H16 7MS 36 7MS H17 H17 H 0 1 N N N -3.084 19.422 -28.218 -2.020 1.386 3.283 H17 7MS 37 7MS H18 H18 H 0 1 N N N -2.364 17.456 -29.568 0.265 1.994 2.912 H18 7MS 38 7MS H19 H19 H 0 1 N N N -5.011 17.781 -31.042 1.109 0.648 0.803 H19 7MS 39 7MS H20 H20 H 0 1 N N N -5.064 16.417 -29.875 -0.465 1.013 0.056 H20 7MS 40 7MS H21 H21 H 0 1 N N N -2.533 16.319 -31.472 0.191 3.565 0.253 H21 7MS 41 7MS H23 H23 H 0 1 N N N -3.872 14.209 -32.243 2.495 3.757 -0.367 H23 7MS 42 7MS H25 H25 H 0 1 N N N -3.992 10.314 -30.672 9.506 -3.073 0.712 H25 7MS 43 7MS H26 H26 H 0 1 N N N -5.407 13.307 -31.957 6.733 -0.716 1.163 H26 7MS 44 7MS H27 H27 H 0 1 N N N -6.619 12.627 -30.819 8.038 0.279 0.473 H27 7MS 45 7MS H28 H28 H 0 1 N N N -8.120 12.276 -32.419 7.108 -0.076 -1.798 H28 7MS 46 7MS H29 H29 H 0 1 N N N -6.897 11.652 -33.577 5.804 -1.071 -1.109 H29 7MS 47 7MS H30 H30 H 0 1 N N N -7.221 14.591 -33.045 5.036 0.866 0.235 H30 7MS 48 7MS H31 H31 H 0 1 N N N -8.255 13.705 -34.216 6.341 1.861 -0.454 H31 7MS 49 7MS H32 H32 H 0 1 N N N -6.219 13.127 -35.582 5.237 1.429 -2.813 H32 7MS 50 7MS H33 H33 H 0 1 N N N -4.262 14.582 -35.146 2.867 1.614 -2.540 H33 7MS 51 7MS H34 H34 H 0 1 N N N -4.970 16.638 -33.754 3.715 1.560 0.447 H34 7MS 52 7MS H35 H35 H 0 1 N N N -6.203 15.626 -32.926 2.291 0.666 -0.136 H35 7MS 53 7MS H36 H36 H 0 1 N N N -8.683 21.855 -24.848 -7.325 -1.549 1.176 H36 7MS 54 7MS O1 O21 O 0 1 N Y N -5.854 23.324 -26.625 -7.414 0.589 -0.286 O1 7MS 55 7MS H7 H7 H 0 1 N Y N -5.071 23.629 -26.182 -8.051 0.137 0.284 H7 7MS 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 7MS C16 C15 DOUB N Z 1 7MS C16 C17 SING N N 2 7MS C15 C14 SING N N 3 7MS C17 C18 SING N N 4 7MS C14 C13 SING N N 5 7MS C18 C19 SING N N 6 7MS O3 C20 DOUB N N 7 7MS C13 C12 DOUB N Z 8 7MS C19 C20 SING N N 9 7MS C20 O4 SING N N 10 7MS C12 C11 SING N N 11 7MS C11 C10 SING N N 12 7MS C10 C9 DOUB N Z 13 7MS C7 C8 SING N N 14 7MS C7 C6 DOUB N Z 15 7MS C9 C8 SING N N 16 7MS C6 C5 SING N N 17 7MS C5 C4 SING N N 18 7MS C4 C3 SING N N 19 7MS C4 O2 SING N N 20 7MS C3 C2 SING N N 21 7MS C2 C1 SING N N 22 7MS C1 H1 SING N N 23 7MS C1 H2 SING N N 24 7MS C1 H3 SING N N 25 7MS C2 H4 SING N N 26 7MS C2 H5 SING N N 27 7MS C3 H6 SING N N 28 7MS C4 H8 SING N N 29 7MS C5 H9 SING N N 30 7MS C5 H10 SING N N 31 7MS C6 H11 SING N N 32 7MS C7 H13 SING N N 33 7MS C8 H15 SING N N 34 7MS C8 H16 SING N N 35 7MS C9 H17 SING N N 36 7MS C10 H18 SING N N 37 7MS C11 H19 SING N N 38 7MS C11 H20 SING N N 39 7MS C12 H21 SING N N 40 7MS C13 H23 SING N N 41 7MS O4 H25 SING N N 42 7MS C19 H26 SING N N 43 7MS C19 H27 SING N N 44 7MS C18 H28 SING N N 45 7MS C18 H29 SING N N 46 7MS C17 H30 SING N N 47 7MS C17 H31 SING N N 48 7MS C16 H32 SING N N 49 7MS C15 H33 SING N N 50 7MS C14 H34 SING N N 51 7MS C14 H35 SING N N 52 7MS O2 H36 SING N N 53 7MS C3 O1 SING N N 54 7MS O1 H7 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 7MS SMILES ACDLabs 12.01 "CCC(O)C(O)C[C@H]=CC[C@H]=[C@H]C[C@H]=[C@H]C/C=C\CCCC(O)=O" 7MS InChI InChI 1.03 "InChI=1S/C20H32O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5-6,8-9,11-12,14,18-19,21-22H,2,4,7,10,13,15-17H2,1H3,(H,23,24)/b5-3-,8-6-,11-9-,14-12-/t18-,19-/m1/s1" 7MS InChIKey InChI 1.03 XYDVGNAQQFWZEF-VXNZHGHESA-N 7MS SMILES_CANONICAL CACTVS 3.385 "CC[C@@H](O)[C@H](O)C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O" 7MS SMILES CACTVS 3.385 "CC[CH](O)[CH](O)CC=CCC=CCC=CCC=CCCCC(O)=O" 7MS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@H]([C@@H](C/C=C\C/C=C\CC=CC/C=C\CCCC(=O)O)O)O" 7MS SMILES "OpenEye OEToolkits" 2.0.6 "CCC(C(CC=CCC=CCC=CCC=CCCCC(=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 7MS "SYSTEMATIC NAME" ACDLabs 12.01 "(5Z,8Z,11Z,14Z,17R,18R)-17,18-dihydroxyicosa-5,8,11,14-tetraenoic acid" 7MS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5~{Z},11~{Z},14~{Z},17~{R},18~{R})-17,18-bis(oxidanyl)icosa-5,8,11,14-tetraenoic 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 7MS "Create component" 2016-11-16 RCSB 7MS "Initial release" 2017-10-11 RCSB #