data_E5K # _chem_comp.id E5K _chem_comp.name "1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-[4-(4-methoxyphenyl)phenoxy]ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H35 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-20 _chem_comp.pdbx_modified_date 2018-10-26 _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 437.574 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E5K _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6FSE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 E5K O01 O1 O 0 1 N N N 31.720 22.044 8.235 -1.289 -3.118 -0.824 O01 E5K 1 E5K C02 C1 C 0 1 N N N 31.738 22.809 9.202 -1.239 -2.210 -0.021 C02 E5K 2 E5K N03 N1 N 0 1 N N N 30.506 22.925 9.966 -2.345 -1.853 0.662 N03 E5K 3 E5K C04 C2 C 0 1 N N N 30.331 23.822 11.181 -3.618 -2.554 0.445 C04 E5K 4 E5K C05 C3 C 0 1 N N N 29.613 23.179 12.390 -4.699 -1.521 0.112 C05 E5K 5 E5K C06 C4 C 0 1 N N N 29.253 22.220 9.661 -2.299 -0.759 1.642 C06 E5K 6 E5K C07 C5 C 0 1 N N N 28.568 21.528 10.861 -3.391 0.258 1.298 C07 E5K 7 E5K C08 C6 C 0 1 N N N 28.301 22.508 11.994 -4.745 -0.462 1.215 C08 E5K 8 E5K N09 N2 N 0 1 N N N 27.819 21.835 13.265 -5.801 0.515 0.918 N09 E5K 9 E5K C10 C7 C 0 1 N N N 28.797 20.837 13.745 -7.133 -0.089 1.065 C10 E5K 10 E5K C11 C8 C 0 1 N N N 28.186 20.043 14.949 -8.203 0.979 0.825 C11 E5K 11 E5K N12 N3 N 0 1 N N N 26.819 19.494 14.675 -8.031 1.548 -0.519 N12 E5K 12 E5K C13 C9 C 0 1 N N N 26.251 19.026 15.968 -9.087 2.525 -0.816 C13 E5K 13 E5K C14 C10 C 0 1 N N N 26.923 17.719 16.299 -9.026 2.908 -2.296 C14 E5K 14 E5K C15 C11 C 0 1 N N N 25.976 20.463 14.176 -6.699 2.152 -0.665 C15 E5K 15 E5K C16 C12 C 0 1 N N N 26.527 21.166 12.940 -5.629 1.084 -0.426 C16 E5K 16 E5K C17 C13 C 0 1 N N N 33.150 23.592 9.504 0.060 -1.485 0.217 C17 E5K 17 E5K O18 O2 O 0 1 N N N 34.255 23.372 8.574 1.078 -2.047 -0.614 O18 E5K 18 E5K C19 C14 C 0 1 Y N N 35.325 24.300 8.503 2.320 -1.503 -0.521 C19 E5K 19 E5K C20 C15 C 0 1 Y N N 36.021 24.554 7.302 2.553 -0.455 0.358 C20 E5K 20 E5K C21 C16 C 0 1 Y N N 37.097 25.478 7.223 3.813 0.098 0.455 C21 E5K 21 E5K C22 C17 C 0 1 Y N N 37.605 26.244 8.298 4.852 -0.396 -0.331 C22 E5K 22 E5K C23 C18 C 0 1 Y N N 38.806 27.261 8.158 6.209 0.196 -0.228 C23 E5K 23 E5K C31 C19 C 0 1 Y N N 36.885 25.965 9.486 4.615 -1.449 -1.212 C31 E5K 24 E5K C32 C20 C 0 1 Y N N 35.804 25.045 9.597 3.355 -2.002 -1.301 C32 E5K 25 E5K H1 H1 H 0 1 N N N 31.330 24.142 11.512 -3.513 -3.253 -0.384 H1 E5K 26 E5K H2 H2 H 0 1 N N N 29.748 24.702 10.871 -3.896 -3.095 1.349 H2 E5K 27 E5K H3 H3 H 0 1 N N N 30.277 22.423 12.835 -4.465 -1.044 -0.840 H3 E5K 28 E5K H4 H4 H 0 1 N N N 29.400 23.962 13.132 -5.667 -2.017 0.042 H4 E5K 29 E5K H5 H5 H 0 1 N N N 28.546 22.952 9.243 -2.471 -1.157 2.642 H5 E5K 30 E5K H6 H6 H 0 1 N N N 29.473 21.450 8.906 -1.323 -0.274 1.603 H6 E5K 31 E5K H7 H7 H 0 1 N N N 27.612 21.099 10.527 -3.431 1.025 2.071 H7 E5K 32 E5K H8 H8 H 0 1 N N N 29.222 20.724 11.231 -3.168 0.721 0.337 H8 E5K 33 E5K H9 H9 H 0 1 N N N 27.574 23.268 11.671 -4.956 -0.947 2.168 H9 E5K 34 E5K H11 H11 H 0 1 N N N 29.038 20.139 12.930 -7.250 -0.891 0.337 H11 E5K 35 E5K H12 H12 H 0 1 N N N 29.714 21.350 14.072 -7.240 -0.492 2.072 H12 E5K 36 E5K H13 H13 H 0 1 N N N 28.856 19.204 15.188 -9.192 0.527 0.905 H13 E5K 37 E5K H14 H14 H 0 1 N N N 28.122 20.719 15.814 -8.103 1.768 1.570 H14 E5K 38 E5K H16 H16 H 0 1 N N N 26.452 19.765 16.758 -10.060 2.086 -0.594 H16 E5K 39 E5K H17 H17 H 0 1 N N N 25.165 18.878 15.872 -8.942 3.415 -0.204 H17 E5K 40 E5K H18 H18 H 0 1 N N N 26.531 17.335 17.252 -8.053 3.346 -2.517 H18 E5K 41 E5K H19 H19 H 0 1 N N N 26.721 16.990 15.500 -9.171 2.018 -2.908 H19 E5K 42 E5K H20 H20 H 0 1 N N N 28.008 17.877 16.386 -9.810 3.633 -2.516 H20 E5K 43 E5K H21 H21 H 0 1 N N N 25.808 21.216 14.960 -6.591 2.555 -1.672 H21 E5K 44 E5K H22 H22 H 0 1 N N N 25.019 19.990 13.911 -6.582 2.955 0.063 H22 E5K 45 E5K H23 H23 H 0 1 N N N 25.803 21.920 12.597 -4.640 1.536 -0.505 H23 E5K 46 E5K H24 H24 H 0 1 N N N 26.691 20.426 12.143 -5.729 0.295 -1.171 H24 E5K 47 E5K H25 H25 H 0 1 N N N 33.492 23.281 10.502 -0.063 -0.429 -0.023 H25 E5K 48 E5K H26 H26 H 0 1 N N N 32.934 24.671 9.510 0.348 -1.589 1.263 H26 E5K 49 E5K H27 H27 H 0 1 N N N 35.724 24.025 6.408 1.748 -0.071 0.966 H27 E5K 50 E5K H28 H28 H 0 1 N N N 37.568 25.607 6.259 3.994 0.915 1.139 H28 E5K 51 E5K H32 H32 H 0 1 N N N 37.180 26.493 10.380 5.419 -1.835 -1.823 H32 E5K 52 E5K H33 H33 H 0 1 N N N 35.332 24.913 10.560 3.171 -2.821 -1.981 H33 E5K 53 E5K C1 C21 C 0 1 Y N N ? ? ? 7.248 -0.299 -1.014 C1 E5K 54 E5K C2 C22 C 0 1 Y N N ? ? ? 8.508 0.254 -0.917 C2 E5K 55 E5K C3 C23 C 0 1 Y N N ? ? ? 8.741 1.302 -0.037 C3 E5K 56 E5K C4 C24 C 0 1 Y N N ? ? ? 7.708 1.797 0.747 C4 E5K 57 E5K C5 C25 C 0 1 Y N N ? ? ? 6.445 1.253 0.650 C5 E5K 58 E5K O1 O3 O 0 1 N N N ? ? ? 9.983 1.845 0.057 O1 E5K 59 E5K C7 C26 C 0 1 N N N ? ? ? 10.153 2.921 0.982 C7 E5K 60 E5K H10 H10 H 0 1 N N N ? ? ? 7.067 -1.115 -1.698 H10 E5K 61 E5K H15 H15 H 0 1 N N N ? ? ? 9.314 -0.130 -1.525 H15 E5K 62 E5K H29 H29 H 0 1 N N N ? ? ? 7.893 2.612 1.431 H29 E5K 63 E5K H30 H30 H 0 1 N N N ? ? ? 5.641 1.638 1.260 H30 E5K 64 E5K H31 H31 H 0 1 N N N ? ? ? 9.494 3.744 0.706 H31 E5K 65 E5K H34 H34 H 0 1 N N N ? ? ? 9.907 2.578 1.987 H34 E5K 66 E5K H35 H35 H 0 1 N N N ? ? ? 11.189 3.261 0.957 H35 E5K 67 # 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 E5K C21 C20 DOUB Y N 1 E5K C21 C22 SING Y N 2 E5K C20 C19 SING Y N 3 E5K C23 C22 SING N N 4 E5K O01 C02 DOUB N N 5 E5K C22 C31 DOUB Y N 6 E5K C19 O18 SING N N 7 E5K C19 C32 DOUB Y N 8 E5K O18 C17 SING N N 9 E5K C02 C17 SING N N 10 E5K C02 N03 SING N N 11 E5K C31 C32 SING Y N 12 E5K C06 N03 SING N N 13 E5K C06 C07 SING N N 14 E5K N03 C04 SING N N 15 E5K C07 C08 SING N N 16 E5K C04 C05 SING N N 17 E5K C08 C05 SING N N 18 E5K C08 N09 SING N N 19 E5K C16 N09 SING N N 20 E5K C16 C15 SING N N 21 E5K N09 C10 SING N N 22 E5K C10 C11 SING N N 23 E5K C15 N12 SING N N 24 E5K N12 C11 SING N N 25 E5K N12 C13 SING N N 26 E5K C13 C14 SING N N 27 E5K C04 H1 SING N N 28 E5K C04 H2 SING N N 29 E5K C05 H3 SING N N 30 E5K C05 H4 SING N N 31 E5K C06 H5 SING N N 32 E5K C06 H6 SING N N 33 E5K C07 H7 SING N N 34 E5K C07 H8 SING N N 35 E5K C08 H9 SING N N 36 E5K C10 H11 SING N N 37 E5K C10 H12 SING N N 38 E5K C11 H13 SING N N 39 E5K C11 H14 SING N N 40 E5K C13 H16 SING N N 41 E5K C13 H17 SING N N 42 E5K C14 H18 SING N N 43 E5K C14 H19 SING N N 44 E5K C14 H20 SING N N 45 E5K C15 H21 SING N N 46 E5K C15 H22 SING N N 47 E5K C16 H23 SING N N 48 E5K C16 H24 SING N N 49 E5K C17 H25 SING N N 50 E5K C17 H26 SING N N 51 E5K C20 H27 SING N N 52 E5K C21 H28 SING N N 53 E5K C31 H32 SING N N 54 E5K C32 H33 SING N N 55 E5K C23 C1 SING Y N 56 E5K C1 C2 DOUB Y N 57 E5K C2 C3 SING Y N 58 E5K C3 C4 DOUB Y N 59 E5K C4 C5 SING Y N 60 E5K C5 C23 DOUB Y N 61 E5K C3 O1 SING N N 62 E5K O1 C7 SING N N 63 E5K C1 H10 SING N N 64 E5K C2 H15 SING N N 65 E5K C4 H29 SING N N 66 E5K C5 H30 SING N N 67 E5K C7 H31 SING N N 68 E5K C7 H34 SING N N 69 E5K C7 H35 SING N N 70 # 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 E5K InChI InChI 1.03 "InChI=1S/C26H35N3O3/c1-3-27-16-18-28(19-17-27)23-12-14-29(15-13-23)26(30)20-32-25-10-6-22(7-11-25)21-4-8-24(31-2)9-5-21/h4-11,23H,3,12-20H2,1-2H3" E5K InChIKey InChI 1.03 HQHBRBVCWLKIRI-UHFFFAOYSA-N E5K SMILES_CANONICAL CACTVS 3.385 "CCN1CCN(CC1)C2CCN(CC2)C(=O)COc3ccc(cc3)c4ccc(OC)cc4" E5K SMILES CACTVS 3.385 "CCN1CCN(CC1)C2CCN(CC2)C(=O)COc3ccc(cc3)c4ccc(OC)cc4" E5K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN1CCN(CC1)C2CCN(CC2)C(=O)COc3ccc(cc3)c4ccc(cc4)OC" E5K SMILES "OpenEye OEToolkits" 2.0.6 "CCN1CCN(CC1)C2CCN(CC2)C(=O)COc3ccc(cc3)c4ccc(cc4)OC" # 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 E5K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-[4-(4-methoxyphenyl)phenoxy]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E5K "Create component" 2018-02-20 EBI E5K "Modify value order" 2018-03-20 EBI E5K "Initial release" 2018-10-31 RCSB #