data_ZUI # _chem_comp.id ZUI _chem_comp.name "1-[1-[[5-(3-chloranylphenoxy)pyridin-3-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H23 Cl N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-25 _chem_comp.pdbx_modified_date 2018-08-03 _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 426.896 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZUI _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 5NRQ _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 ZUI O2 O1 O 0 1 N N N -16.629 9.374 -9.047 -7.540 -0.908 1.354 O2 ZUI 1 ZUI C21 C1 C 0 1 N N N -15.767 10.120 -8.595 -6.450 -0.754 0.835 C21 ZUI 2 ZUI C1 C2 C 0 1 N N N -15.972 11.512 -8.247 -5.906 -1.763 0.004 C1 ZUI 3 ZUI C C3 C 0 1 N N N -17.344 12.106 -8.402 -6.668 -3.039 -0.248 C ZUI 4 ZUI N3 N1 N 0 1 N N N -14.482 9.654 -8.429 -5.752 0.381 1.041 N3 ZUI 5 ZUI C20 C4 C 0 1 N N N -13.400 10.363 -7.979 -4.546 0.550 0.466 C20 ZUI 6 ZUI O1 O2 O 0 1 N N N -12.310 9.848 -7.825 -3.928 1.578 0.661 O1 ZUI 7 ZUI N N2 N 0 1 N N N -13.657 11.683 -7.678 -4.016 -0.404 -0.321 N ZUI 8 ZUI C2 C5 C 0 1 N N N -14.916 12.216 -7.814 -4.695 -1.568 -0.560 C2 ZUI 9 ZUI C3 C6 C 0 1 N N N -12.531 12.491 -7.153 -2.702 -0.191 -0.933 C3 ZUI 10 ZUI C19 C7 C 0 1 N N N -12.654 13.968 -7.509 -2.748 1.054 -1.824 C19 ZUI 11 ZUI C18 C8 C 0 1 N N N -11.455 14.745 -6.935 -1.357 1.305 -2.412 C18 ZUI 12 ZUI N1 N3 N 0 1 N N N -11.353 14.557 -5.473 -0.391 1.496 -1.323 N1 ZUI 13 ZUI C5 C9 C 0 1 N N N -11.178 13.131 -5.156 -0.295 0.296 -0.482 C5 ZUI 14 ZUI C4 C10 C 0 1 N N N -12.375 12.320 -5.653 -1.653 0.014 0.163 C4 ZUI 15 ZUI C6 C11 C 0 1 N N N -10.325 15.408 -4.844 0.927 1.877 -1.849 C6 ZUI 16 ZUI C7 C12 C 0 1 Y N N -8.899 15.139 -5.272 1.819 2.300 -0.711 C7 ZUI 17 ZUI C17 C13 C 0 1 Y N N -8.119 14.174 -4.645 2.610 1.369 -0.057 C17 ZUI 18 ZUI C10 C14 C 0 1 Y N N -6.822 13.943 -5.082 3.418 1.806 0.989 C10 ZUI 19 ZUI C9 C15 C 0 1 Y N N -6.339 14.704 -6.132 3.402 3.149 1.336 C9 ZUI 20 ZUI N2 N4 N 0 1 Y N N -7.064 15.649 -6.738 2.635 4.003 0.688 N2 ZUI 21 ZUI C8 C16 C 0 1 Y N N -8.311 15.848 -6.303 1.862 3.623 -0.311 C8 ZUI 22 ZUI O O3 O 0 1 N N N -6.015 12.965 -4.491 4.210 0.930 1.660 O ZUI 23 ZUI C11 C17 C 0 1 Y N N -6.521 11.689 -4.225 4.188 -0.374 1.276 C11 ZUI 24 ZUI C16 C18 C 0 1 Y N N -7.575 11.183 -4.970 5.069 -0.827 0.306 C16 ZUI 25 ZUI C15 C19 C 0 1 Y N N -8.109 9.964 -4.604 5.044 -2.154 -0.083 C15 ZUI 26 ZUI CL CL1 CL 0 0 N N N -9.463 9.344 -5.494 6.147 -2.723 -1.297 CL ZUI 27 ZUI C14 C20 C 0 1 Y N N -7.611 9.236 -3.546 4.141 -3.028 0.496 C14 ZUI 28 ZUI C13 C21 C 0 1 Y N N -6.543 9.748 -2.832 3.261 -2.578 1.462 C13 ZUI 29 ZUI C12 C22 C 0 1 Y N N -5.992 10.974 -3.165 3.287 -1.254 1.858 C12 ZUI 30 ZUI H3 H1 H 0 1 N N N -17.323 13.162 -8.096 -7.616 -3.008 0.290 H3 ZUI 31 ZUI H1 H2 H 0 1 N N N -17.657 12.035 -9.454 -6.860 -3.143 -1.316 H1 ZUI 32 ZUI H2 H3 H 0 1 N N N -18.056 11.555 -7.769 -6.080 -3.888 0.100 H2 ZUI 33 ZUI H H4 H 0 1 N N N -14.322 8.695 -8.662 -6.120 1.078 1.605 H ZUI 34 ZUI H4 H5 H 0 1 N N N -15.063 13.255 -7.559 -4.264 -2.326 -1.196 H4 ZUI 35 ZUI H5 H6 H 0 1 N N N -11.607 12.120 -7.621 -2.435 -1.061 -1.535 H5 ZUI 36 ZUI H22 H7 H 0 1 N N N -12.671 14.080 -8.603 -3.462 0.897 -2.632 H22 ZUI 37 ZUI H21 H8 H 0 1 N N N -13.586 14.369 -7.085 -3.053 1.915 -1.230 H21 ZUI 38 ZUI H20 H9 H 0 1 N N N -10.531 14.383 -7.410 -1.059 0.449 -3.017 H20 ZUI 39 ZUI H19 H10 H 0 1 N N N -11.583 15.816 -7.152 -1.383 2.199 -3.035 H19 ZUI 40 ZUI H8 H12 H 0 1 N N N -11.087 13.011 -4.066 -0.001 -0.556 -1.097 H8 ZUI 41 ZUI H9 H13 H 0 1 N N N -10.263 12.762 -5.643 0.451 0.456 0.296 H9 ZUI 42 ZUI H6 H14 H 0 1 N N N -13.288 12.672 -5.149 -1.941 0.859 0.789 H6 ZUI 43 ZUI H7 H15 H 0 1 N N N -12.215 11.256 -5.422 -1.586 -0.886 0.775 H7 ZUI 44 ZUI H10 H16 H 0 1 N N N -10.559 16.455 -5.086 1.373 1.025 -2.363 H10 ZUI 45 ZUI H11 H17 H 0 1 N N N -10.385 15.261 -3.755 0.813 2.704 -2.549 H11 ZUI 46 ZUI H18 H18 H 0 1 N N N -8.521 13.605 -3.820 2.599 0.330 -0.351 H18 ZUI 47 ZUI H13 H19 H 0 1 N N N -5.331 14.526 -6.477 4.025 3.499 2.146 H13 ZUI 48 ZUI H12 H20 H 0 1 N N N -8.899 16.613 -6.789 1.248 4.352 -0.817 H12 ZUI 49 ZUI H17 H21 H 0 1 N N N -7.968 11.729 -5.815 5.774 -0.145 -0.146 H17 ZUI 50 ZUI H16 H22 H 0 1 N N N -8.046 8.284 -3.279 4.122 -4.064 0.191 H16 ZUI 51 ZUI H15 H23 H 0 1 N N N -6.134 9.185 -2.006 2.557 -3.262 1.912 H15 ZUI 52 ZUI H14 H24 H 0 1 N N N -5.158 11.368 -2.603 2.603 -0.904 2.617 H14 ZUI 53 # 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 ZUI O2 C21 DOUB N N 1 ZUI C21 N3 SING N N 2 ZUI C21 C1 SING N N 3 ZUI N3 C20 SING N N 4 ZUI C C1 SING N N 5 ZUI C1 C2 DOUB N N 6 ZUI C20 O1 DOUB N N 7 ZUI C20 N SING N N 8 ZUI C2 N SING N N 9 ZUI N C3 SING N N 10 ZUI C19 C3 SING N N 11 ZUI C19 C18 SING N N 12 ZUI C3 C4 SING N N 13 ZUI C18 N1 SING N N 14 ZUI N2 C8 DOUB Y N 15 ZUI N2 C9 SING Y N 16 ZUI C8 C7 SING Y N 17 ZUI C9 C10 DOUB Y N 18 ZUI C4 C5 SING N N 19 ZUI CL C15 SING N N 20 ZUI N1 C5 SING N N 21 ZUI N1 C6 SING N N 22 ZUI C7 C6 SING N N 23 ZUI C7 C17 DOUB Y N 24 ZUI C10 C17 SING Y N 25 ZUI C10 O SING N N 26 ZUI C16 C15 DOUB Y N 27 ZUI C16 C11 SING Y N 28 ZUI C15 C14 SING Y N 29 ZUI O C11 SING N N 30 ZUI C11 C12 DOUB Y N 31 ZUI C14 C13 DOUB Y N 32 ZUI C12 C13 SING Y N 33 ZUI C H3 SING N N 34 ZUI C H1 SING N N 35 ZUI C H2 SING N N 36 ZUI N3 H SING N N 37 ZUI C2 H4 SING N N 38 ZUI C3 H5 SING N N 39 ZUI C19 H22 SING N N 40 ZUI C19 H21 SING N N 41 ZUI C18 H20 SING N N 42 ZUI C18 H19 SING N N 43 ZUI C5 H8 SING N N 44 ZUI C5 H9 SING N N 45 ZUI C4 H6 SING N N 46 ZUI C4 H7 SING N N 47 ZUI C6 H10 SING N N 48 ZUI C6 H11 SING N N 49 ZUI C17 H18 SING N N 50 ZUI C9 H13 SING N N 51 ZUI C8 H12 SING N N 52 ZUI C16 H17 SING N N 53 ZUI C14 H16 SING N N 54 ZUI C13 H15 SING N N 55 ZUI C12 H14 SING N N 56 # 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 ZUI InChI InChI 1.03 "InChI=1S/C22H23ClN4O3/c1-15-13-27(22(29)25-21(15)28)18-5-7-26(8-6-18)14-16-9-20(12-24-11-16)30-19-4-2-3-17(23)10-19/h2-4,9-13,18H,5-8,14H2,1H3,(H,25,28,29)" ZUI InChIKey InChI 1.03 RNTPQXGZOHDUAY-UHFFFAOYSA-N ZUI SMILES_CANONICAL CACTVS 3.385 "CC1=CN(C2CCN(CC2)Cc3cncc(Oc4cccc(Cl)c4)c3)C(=O)NC1=O" ZUI SMILES CACTVS 3.385 "CC1=CN(C2CCN(CC2)Cc3cncc(Oc4cccc(Cl)c4)c3)C(=O)NC1=O" ZUI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=CN(C(=O)NC1=O)C2CCN(CC2)Cc3cc(cnc3)Oc4cccc(c4)Cl" ZUI SMILES "OpenEye OEToolkits" 2.0.6 "CC1=CN(C(=O)NC1=O)C2CCN(CC2)Cc3cc(cnc3)Oc4cccc(c4)Cl" # 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 ZUI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[1-[[5-(3-chloranylphenoxy)pyridin-3-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZUI "Create component" 2017-04-25 EBI ZUI "Initial release" 2018-08-08 RCSB #