data_YUI # _chem_comp.id YUI _chem_comp.name "1-[1-[[4-(3-chloranylphenoxy)quinolin-2-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H25 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 2017-04-24 _chem_comp.pdbx_modified_date 2018-03-16 _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 476.955 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YUI _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 5NR7 _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 YUI O2 O1 O 0 1 N N N -0.040 23.440 -8.855 -7.885 -1.232 1.897 O2 YUI 1 YUI C25 C1 C 0 1 N N N -1.121 23.850 -8.440 -6.926 -0.937 1.206 C25 YUI 2 YUI C1 C2 C 0 1 N N N -2.252 23.009 -8.100 -7.117 -0.320 -0.054 C1 YUI 3 YUI C C3 C 0 1 N N N -2.106 21.518 -8.226 -8.506 -0.020 -0.555 C YUI 4 YUI N3 N1 N 0 1 N N N -1.328 25.205 -8.276 -5.674 -1.191 1.635 N3 YUI 5 YUI C24 C4 C 0 1 N N N -2.473 25.824 -7.843 -4.615 -0.864 0.871 C24 YUI 6 YUI O1 O2 O 0 1 N N N -2.554 27.036 -7.713 -3.491 -1.099 1.271 O1 YUI 7 YUI N N2 N 0 1 N N N -3.517 24.969 -7.555 -4.783 -0.283 -0.331 N YUI 8 YUI C2 C5 C 0 1 N N N -3.378 23.604 -7.681 -6.037 -0.003 -0.800 C2 YUI 9 YUI C3 C6 C 0 1 N N N -4.808 25.569 -7.160 -3.612 0.061 -1.141 C3 YUI 10 YUI C23 C7 C 0 1 N N N -4.800 26.018 -5.711 -2.812 -1.209 -1.449 C23 YUI 11 YUI C22 C8 C 0 1 N N N -6.142 26.649 -5.355 -1.559 -0.836 -2.243 C22 YUI 12 YUI N1 N3 N 0 1 N N N -7.257 25.711 -5.580 -0.742 0.100 -1.460 N1 YUI 13 YUI C5 C9 C 0 1 N N N -7.273 25.290 -6.989 -1.472 1.346 -1.192 C5 YUI 14 YUI C4 C10 C 0 1 N N N -5.967 24.614 -7.385 -2.723 1.038 -0.367 C4 YUI 15 YUI C6 C11 C 0 1 N N N -8.542 26.325 -5.215 0.536 0.373 -2.131 C6 YUI 16 YUI C7 C12 C 0 1 Y N N -8.686 26.592 -3.733 1.442 1.132 -1.196 C7 YUI 17 YUI N2 N4 N 0 1 Y N N -9.063 27.821 -3.379 1.337 2.438 -1.126 N2 YUI 18 YUI C21 C13 C 0 1 Y N N -9.203 28.089 -2.042 2.115 3.162 -0.314 C21 YUI 19 YUI C20 C14 C 0 1 Y N N -9.593 29.391 -1.646 1.990 4.560 -0.249 C20 YUI 20 YUI C19 C15 C 0 1 Y N N -9.745 29.693 -0.321 2.795 5.273 0.587 C19 YUI 21 YUI C18 C16 C 0 1 Y N N -9.523 28.735 0.654 3.744 4.638 1.383 C18 YUI 22 YUI C17 C17 C 0 1 Y N N -9.142 27.473 0.309 3.894 3.284 1.347 C17 YUI 23 YUI C16 C18 C 0 1 Y N N -8.965 27.116 -1.049 3.081 2.520 0.497 C16 YUI 24 YUI C9 C19 C 0 1 Y N N -8.548 25.831 -1.483 3.205 1.113 0.430 C9 YUI 25 YUI C8 C20 C 0 1 Y N N -8.421 25.571 -2.831 2.363 0.429 -0.428 C8 YUI 26 YUI O O3 O 0 1 N N N -8.193 24.952 -0.458 4.116 0.454 1.188 O YUI 27 YUI C10 C21 C 0 1 Y N N -8.725 23.660 -0.453 4.181 -0.898 1.074 C10 YUI 28 YUI C15 C22 C 0 1 Y N N -8.190 22.815 0.506 5.027 -1.477 0.140 C15 YUI 29 YUI C14 C23 C 0 1 Y N N -8.679 21.529 0.591 5.092 -2.854 0.027 C14 YUI 30 YUI CL CL1 CL 0 0 N N N -8.023 20.460 1.800 6.150 -3.580 -1.142 CL YUI 31 YUI C13 C24 C 0 1 Y N N -9.669 21.068 -0.248 4.315 -3.653 0.846 C13 YUI 32 YUI C12 C25 C 0 1 Y N N -10.187 21.925 -1.203 3.471 -3.078 1.778 C12 YUI 33 YUI C11 C26 C 0 1 Y N N -9.721 23.224 -1.313 3.406 -1.703 1.898 C11 YUI 34 YUI H2 H1 H 0 1 N N N -3.047 21.031 -7.932 -9.238 -0.347 0.185 H2 YUI 35 YUI H1 H2 H 0 1 N N N -1.870 21.260 -9.269 -8.610 1.053 -0.718 H1 YUI 36 YUI H3 H3 H 0 1 N N N -1.294 21.172 -7.569 -8.677 -0.549 -1.492 H3 YUI 37 YUI H H4 H 0 1 N N N -0.557 25.802 -8.498 -5.535 -1.610 2.499 H YUI 38 YUI H4 H5 H 0 1 N N N -4.222 22.979 -7.428 -6.163 0.467 -1.764 H4 YUI 39 YUI H5 H6 H 0 1 N N N -4.980 26.458 -7.785 -3.936 0.522 -2.073 H5 YUI 40 YUI H24 H7 H 0 1 N N N -4.622 25.149 -5.061 -2.522 -1.691 -0.516 H24 YUI 41 YUI H23 H8 H 0 1 N N N -3.999 26.757 -5.563 -3.426 -1.891 -2.037 H23 YUI 42 YUI H21 H9 H 0 1 N N N -6.129 26.941 -4.295 -0.980 -1.736 -2.451 H21 YUI 43 YUI H22 H10 H 0 1 N N N -6.294 27.542 -5.980 -1.850 -0.365 -3.182 H22 YUI 44 YUI H9 H12 H 0 1 N N N -7.424 26.175 -7.625 -0.830 2.031 -0.637 H9 YUI 45 YUI H8 H13 H 0 1 N N N -8.102 24.583 -7.141 -1.764 1.806 -2.136 H8 YUI 46 YUI H7 H14 H 0 1 N N N -6.008 24.333 -8.448 -3.273 1.961 -0.181 H7 YUI 47 YUI H6 H15 H 0 1 N N N -5.822 23.712 -6.773 -2.432 0.591 0.584 H6 YUI 48 YUI H11 H16 H 0 1 N N N -8.636 27.281 -5.751 1.008 -0.569 -2.409 H11 YUI 49 YUI H10 H17 H 0 1 N N N -9.352 25.649 -5.527 0.357 0.968 -3.026 H10 YUI 50 YUI H20 H18 H 0 1 N N N -9.771 30.149 -2.394 1.259 5.068 -0.860 H20 YUI 51 YUI H19 H19 H 0 1 N N N -10.042 30.690 -0.032 2.695 6.347 0.633 H19 YUI 52 YUI H18 H20 H 0 1 N N N -9.653 28.990 1.695 4.371 5.226 2.038 H18 YUI 53 YUI H17 H21 H 0 1 N N N -8.973 26.737 1.081 4.634 2.802 1.968 H17 YUI 54 YUI H12 H22 H 0 1 N N N -8.121 24.593 -3.178 2.423 -0.647 -0.505 H12 YUI 55 YUI H16 H23 H 0 1 N N N -7.409 23.155 1.170 5.634 -0.853 -0.500 H16 YUI 56 YUI H15 H24 H 0 1 N N N -10.035 20.055 -0.162 4.367 -4.728 0.757 H15 YUI 57 YUI H14 H25 H 0 1 N N N -10.963 21.577 -1.869 2.865 -3.704 2.417 H14 YUI 58 YUI H13 H26 H 0 1 N N N -10.128 23.890 -2.060 2.747 -1.254 2.626 H13 YUI 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 YUI O2 C25 DOUB N N 1 YUI C25 N3 SING N N 2 YUI C25 C1 SING N N 3 YUI N3 C24 SING N N 4 YUI C C1 SING N N 5 YUI C1 C2 DOUB N N 6 YUI C24 O1 DOUB N N 7 YUI C24 N SING N N 8 YUI C2 N SING N N 9 YUI N C3 SING N N 10 YUI C4 C3 SING N N 11 YUI C4 C5 SING N N 12 YUI C3 C23 SING N N 13 YUI C5 N1 SING N N 14 YUI C23 C22 SING N N 15 YUI N1 C22 SING N N 16 YUI N1 C6 SING N N 17 YUI C6 C7 SING N N 18 YUI C7 N2 DOUB Y N 19 YUI C7 C8 SING Y N 20 YUI N2 C21 SING Y N 21 YUI C8 C9 DOUB Y N 22 YUI C21 C20 DOUB Y N 23 YUI C21 C16 SING Y N 24 YUI C20 C19 SING Y N 25 YUI C9 C16 SING Y N 26 YUI C9 O SING N N 27 YUI C11 C12 DOUB Y N 28 YUI C11 C10 SING Y N 29 YUI C12 C13 SING Y N 30 YUI C16 C17 DOUB Y N 31 YUI O C10 SING N N 32 YUI C10 C15 DOUB Y N 33 YUI C19 C18 DOUB Y N 34 YUI C13 C14 DOUB Y N 35 YUI C17 C18 SING Y N 36 YUI C15 C14 SING Y N 37 YUI C14 CL SING N N 38 YUI C H2 SING N N 39 YUI C H1 SING N N 40 YUI C H3 SING N N 41 YUI N3 H SING N N 42 YUI C2 H4 SING N N 43 YUI C3 H5 SING N N 44 YUI C23 H24 SING N N 45 YUI C23 H23 SING N N 46 YUI C22 H21 SING N N 47 YUI C22 H22 SING N N 48 YUI C5 H9 SING N N 49 YUI C5 H8 SING N N 50 YUI C4 H7 SING N N 51 YUI C4 H6 SING N N 52 YUI C6 H11 SING N N 53 YUI C6 H10 SING N N 54 YUI C20 H20 SING N N 55 YUI C19 H19 SING N N 56 YUI C18 H18 SING N N 57 YUI C17 H17 SING N N 58 YUI C8 H12 SING N N 59 YUI C15 H16 SING N N 60 YUI C13 H15 SING N N 61 YUI C12 H14 SING N N 62 YUI C11 H13 SING N N 63 # 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 YUI InChI InChI 1.03 "InChI=1S/C26H25ClN4O3/c1-17-15-31(26(33)29-25(17)32)20-9-11-30(12-10-20)16-19-14-24(22-7-2-3-8-23(22)28-19)34-21-6-4-5-18(27)13-21/h2-8,13-15,20H,9-12,16H2,1H3,(H,29,32,33)" YUI InChIKey InChI 1.03 DAZGAHYHWTYXTL-UHFFFAOYSA-N YUI SMILES_CANONICAL CACTVS 3.385 "CC1=CN(C2CCN(CC2)Cc3cc(Oc4cccc(Cl)c4)c5ccccc5n3)C(=O)NC1=O" YUI SMILES CACTVS 3.385 "CC1=CN(C2CCN(CC2)Cc3cc(Oc4cccc(Cl)c4)c5ccccc5n3)C(=O)NC1=O" YUI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=CN(C(=O)NC1=O)C2CCN(CC2)Cc3cc(c4ccccc4n3)Oc5cccc(c5)Cl" YUI SMILES "OpenEye OEToolkits" 2.0.6 "CC1=CN(C(=O)NC1=O)C2CCN(CC2)Cc3cc(c4ccccc4n3)Oc5cccc(c5)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 YUI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[1-[[4-(3-chloranylphenoxy)quinolin-2-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 YUI "Create component" 2017-04-24 EBI YUI "Initial release" 2018-03-21 RCSB #