data_EW8 # _chem_comp.id EW8 _chem_comp.name "nonadecanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H38 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-27 _chem_comp.pdbx_modified_date 2018-06-15 _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 298.504 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EW8 _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 6GE7 _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 EW8 C4 C1 C 0 1 N N N 23.461 49.081 57.049 6.298 0.621 -0.000 C4 EW8 1 EW8 C5 C2 C 0 1 N N N 22.470 47.912 56.995 5.061 -0.278 -0.000 C5 EW8 2 EW8 C6 C3 C 0 1 N N N 21.328 48.073 58.001 3.800 0.589 -0.000 C6 EW8 3 EW8 C7 C4 C 0 1 N N N 20.285 46.956 57.869 2.562 -0.310 -0.000 C7 EW8 4 EW8 C8 C5 C 0 1 N N N 19.408 47.122 56.614 1.302 0.557 -0.000 C8 EW8 5 EW8 C10 C6 C 0 1 N N N 17.267 48.543 56.984 -1.196 0.525 0.000 C10 EW8 6 EW8 C13 C7 C 0 1 N N N 13.703 49.839 56.029 -4.932 -0.407 0.000 C13 EW8 7 EW8 C15 C8 C 0 1 N N N 11.733 51.377 56.076 -7.431 -0.438 0.000 C15 EW8 8 EW8 C17 C9 C 0 1 N N N 10.256 51.369 54.048 -9.929 -0.470 0.000 C17 EW8 9 EW8 O1 O1 O 0 1 N N N 24.814 49.947 52.882 9.943 -1.406 -0.000 O1 EW8 10 EW8 C1 C10 C 0 1 N N N 25.568 49.965 53.887 10.038 -0.201 -0.000 C1 EW8 11 EW8 O2 O2 O 0 1 N N N 26.632 50.613 53.989 11.250 0.376 -0.000 O2 EW8 12 EW8 C2 C11 C 0 1 N N N 25.120 49.112 55.127 8.797 0.653 -0.000 C2 EW8 13 EW8 C3 C12 C 0 1 N N N 23.775 49.624 55.653 7.559 -0.246 -0.000 C3 EW8 14 EW8 C9 C13 C 0 1 N N N 17.893 47.116 56.924 0.064 -0.342 -0.000 C9 EW8 15 EW8 C11 C14 C 0 1 N N N 15.819 48.556 56.455 -2.434 -0.374 0.000 C11 EW8 16 EW8 C12 C15 C 0 1 N N N 15.131 49.943 56.519 -3.695 0.493 0.000 C12 EW8 17 EW8 C14 C16 C 0 1 N N N 13.096 51.138 55.537 -6.193 0.461 0.000 C14 EW8 18 EW8 C16 C17 C 0 1 N N N 10.836 52.188 55.172 -8.691 0.429 0.000 C16 EW8 19 EW8 C18 C18 C 0 1 N N N 8.888 51.891 53.659 -11.190 0.397 0.000 C18 EW8 20 EW8 C19 C19 C 0 1 N N N 8.501 51.466 52.247 -12.427 -0.503 0.000 C19 EW8 21 EW8 H1 H1 H 0 1 N N N 24.395 48.735 57.515 6.290 1.250 -0.890 H1 EW8 22 EW8 H2 H2 H 0 1 N N N 23.026 49.889 57.656 6.290 1.250 0.890 H2 EW8 23 EW8 H3 H3 H 0 1 N N N 22.044 47.855 55.982 5.069 -0.908 -0.890 H3 EW8 24 EW8 H4 H4 H 0 1 N N N 23.010 46.980 57.218 5.069 -0.908 0.890 H4 EW8 25 EW8 H5 H5 H 0 1 N N N 21.745 48.051 59.019 3.792 1.218 0.890 H5 EW8 26 EW8 H6 H6 H 0 1 N N N 20.836 49.041 57.827 3.792 1.218 -0.890 H6 EW8 27 EW8 H7 H7 H 0 1 N N N 19.637 46.970 58.758 2.570 -0.940 -0.890 H7 EW8 28 EW8 H8 H8 H 0 1 N N N 20.807 45.989 57.811 2.570 -0.940 0.890 H8 EW8 29 EW8 H9 H9 H 0 1 N N N 19.627 46.295 55.923 1.294 1.186 0.890 H9 EW8 30 EW8 H10 H10 H 0 1 N N N 19.663 48.078 56.134 1.294 1.186 -0.890 H10 EW8 31 EW8 H11 H11 H 0 1 N N N 17.876 49.225 56.372 -1.204 1.154 0.890 H11 EW8 32 EW8 H12 H12 H 0 1 N N N 17.268 48.888 58.028 -1.204 1.154 -0.890 H12 EW8 33 EW8 H13 H13 H 0 1 N N N 13.084 49.466 56.859 -4.924 -1.036 -0.890 H13 EW8 34 EW8 H14 H14 H 0 1 N N N 13.679 49.116 55.200 -4.924 -1.036 0.890 H14 EW8 35 EW8 H15 H15 H 0 1 N N N 11.831 51.911 57.033 -7.423 -1.068 -0.890 H15 EW8 36 EW8 H16 H16 H 0 1 N N N 11.256 50.401 56.248 -7.423 -1.068 0.890 H16 EW8 37 EW8 H17 H17 H 0 1 N N N 10.164 50.322 54.373 -9.921 -1.100 -0.890 H17 EW8 38 EW8 H18 H18 H 0 1 N N N 10.925 51.425 53.177 -9.921 -1.100 0.890 H18 EW8 39 EW8 H19 H19 H 0 1 N N N 26.788 51.095 53.185 12.017 -0.213 -0.000 H19 EW8 40 EW8 H20 H20 H 0 1 N N N 25.017 48.059 54.827 8.789 1.282 0.890 H20 EW8 41 EW8 H21 H21 H 0 1 N N N 25.878 49.195 55.920 8.789 1.282 -0.890 H21 EW8 42 EW8 H22 H22 H 0 1 N N N 23.806 50.723 55.698 7.567 -0.876 0.890 H22 EW8 43 EW8 H23 H23 H 0 1 N N N 22.980 49.308 54.962 7.567 -0.876 -0.890 H23 EW8 44 EW8 H24 H24 H 0 1 N N N 17.379 46.542 56.139 0.072 -0.972 -0.890 H24 EW8 45 EW8 H25 H25 H 0 1 N N N 17.738 46.626 57.897 0.072 -0.972 0.890 H25 EW8 46 EW8 H26 H26 H 0 1 N N N 15.227 47.849 57.054 -2.426 -1.004 -0.890 H26 EW8 47 EW8 H27 H27 H 0 1 N N N 15.832 48.226 55.406 -2.426 -1.004 0.890 H27 EW8 48 EW8 H28 H28 H 0 1 N N N 15.683 50.652 55.884 -3.703 1.122 -0.890 H28 EW8 49 EW8 H29 H29 H 0 1 N N N 15.134 50.303 57.559 -3.703 1.122 0.890 H29 EW8 50 EW8 H30 H30 H 0 1 N N N 13.747 51.969 55.846 -6.201 1.090 0.890 H30 EW8 51 EW8 H31 H31 H 0 1 N N N 13.039 51.106 54.439 -6.201 1.090 -0.890 H31 EW8 52 EW8 H32 H32 H 0 1 N N N 11.422 53.013 54.741 -8.699 1.058 0.890 H32 EW8 53 EW8 H33 H33 H 0 1 N N N 10.010 52.599 55.771 -8.699 1.058 -0.890 H33 EW8 54 EW8 H34 H34 H 0 1 N N N 8.898 52.990 53.710 -11.198 1.026 0.890 H34 EW8 55 EW8 H35 H35 H 0 1 N N N 8.143 51.498 54.366 -11.198 1.026 -0.890 H35 EW8 56 EW8 H36 H36 H 0 1 N N N 7.505 51.864 52.004 -12.419 -1.132 -0.890 H36 EW8 57 EW8 H37 H37 H 0 1 N N N 9.238 51.859 51.531 -12.419 -1.132 0.890 H37 EW8 58 EW8 H38 H38 H 0 1 N N N 8.482 50.368 52.187 -13.325 0.115 0.000 H38 EW8 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 EW8 C19 C18 SING N N 1 EW8 O1 C1 DOUB N N 2 EW8 C18 C17 SING N N 3 EW8 C1 O2 SING N N 4 EW8 C1 C2 SING N N 5 EW8 C17 C16 SING N N 6 EW8 C2 C3 SING N N 7 EW8 C16 C15 SING N N 8 EW8 C14 C13 SING N N 9 EW8 C14 C15 SING N N 10 EW8 C3 C4 SING N N 11 EW8 C13 C12 SING N N 12 EW8 C11 C12 SING N N 13 EW8 C11 C10 SING N N 14 EW8 C8 C9 SING N N 15 EW8 C8 C7 SING N N 16 EW8 C9 C10 SING N N 17 EW8 C5 C4 SING N N 18 EW8 C5 C6 SING N N 19 EW8 C7 C6 SING N N 20 EW8 C4 H1 SING N N 21 EW8 C4 H2 SING N N 22 EW8 C5 H3 SING N N 23 EW8 C5 H4 SING N N 24 EW8 C6 H5 SING N N 25 EW8 C6 H6 SING N N 26 EW8 C7 H7 SING N N 27 EW8 C7 H8 SING N N 28 EW8 C8 H9 SING N N 29 EW8 C8 H10 SING N N 30 EW8 C10 H11 SING N N 31 EW8 C10 H12 SING N N 32 EW8 C13 H13 SING N N 33 EW8 C13 H14 SING N N 34 EW8 C15 H15 SING N N 35 EW8 C15 H16 SING N N 36 EW8 C17 H17 SING N N 37 EW8 C17 H18 SING N N 38 EW8 O2 H19 SING N N 39 EW8 C2 H20 SING N N 40 EW8 C2 H21 SING N N 41 EW8 C3 H22 SING N N 42 EW8 C3 H23 SING N N 43 EW8 C9 H24 SING N N 44 EW8 C9 H25 SING N N 45 EW8 C11 H26 SING N N 46 EW8 C11 H27 SING N N 47 EW8 C12 H28 SING N N 48 EW8 C12 H29 SING N N 49 EW8 C14 H30 SING N N 50 EW8 C14 H31 SING N N 51 EW8 C16 H32 SING N N 52 EW8 C16 H33 SING N N 53 EW8 C18 H34 SING N N 54 EW8 C18 H35 SING N N 55 EW8 C19 H36 SING N N 56 EW8 C19 H37 SING N N 57 EW8 C19 H38 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 EW8 InChI InChI 1.03 "InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)" EW8 InChIKey InChI 1.03 ISYWECDDZWTKFF-UHFFFAOYSA-N EW8 SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCCCCCCC(O)=O" EW8 SMILES CACTVS 3.385 "CCCCCCCCCCCCCCCCCCC(O)=O" EW8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCCCCCC(=O)O" EW8 SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCCCCCC(=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 EW8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "nonadecanoic 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 EW8 "Create component" 2018-04-27 RCSB EW8 "Initial release" 2018-06-20 RCSB #