data_K56 # _chem_comp.id K56 _chem_comp.name "3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-1,4-dihydroquinazolin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H27 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-19 _chem_comp.pdbx_modified_date 2016-06-17 _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 433.503 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K56 _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 5ETY _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 K56 O3 O1 O 0 1 N N N -32.282 24.322 -20.704 -3.053 -2.248 0.456 O3 K56 1 K56 C18 C1 C 0 1 N N N -32.702 25.213 -21.450 -3.942 -1.449 0.232 C18 K56 2 K56 N5 N1 N 0 1 N N N -33.855 25.778 -21.092 -4.960 -1.369 1.098 N5 K56 3 K56 C20 C2 C 0 1 Y N N -34.473 26.796 -21.806 -6.029 -0.487 0.933 C20 K56 4 K56 C22 C3 C 0 1 Y N N -35.692 27.318 -21.361 -7.061 -0.442 1.861 C22 K56 5 K56 C24 C4 C 0 1 Y N N -36.311 28.341 -22.105 -8.111 0.437 1.680 C24 K56 6 K56 C23 C5 C 0 1 Y N N -35.727 28.822 -23.284 -8.139 1.274 0.579 C23 K56 7 K56 C21 C6 C 0 1 Y N N -34.526 28.283 -23.719 -7.113 1.233 -0.349 C21 K56 8 K56 C19 C7 C 0 1 Y N N -33.871 27.273 -22.981 -6.066 0.358 -0.170 C19 K56 9 K56 C17 C8 C 0 1 N N N -32.542 26.698 -23.425 -4.927 0.283 -1.161 C17 K56 10 K56 N4 N2 N 0 1 N N N -32.052 25.653 -22.563 -3.855 -0.685 -0.872 N4 K56 11 K56 C16 C9 C 0 1 N N N -30.838 24.973 -22.996 -2.714 -0.821 -1.780 C16 K56 12 K56 C14 C10 C 0 1 N N N -31.314 23.580 -23.552 -1.604 0.142 -1.353 C14 K56 13 K56 C11 C11 C 0 1 N N N -30.261 22.687 -24.192 -0.461 0.089 -2.370 C11 K56 14 K56 C7 C12 C 0 1 N N N -30.775 21.311 -24.705 0.671 1.008 -1.905 C7 K56 15 K56 C12 C13 C 0 1 N N N -32.392 23.681 -24.647 -1.073 -0.268 0.024 C12 K56 16 K56 C8 C14 C 0 1 N N N -32.951 22.341 -25.163 0.077 0.661 0.419 C8 K56 17 K56 N1 N3 N 0 1 N N N -31.913 21.406 -25.607 1.146 0.573 -0.585 N1 K56 18 K56 C2 C15 C 0 1 Y N N -32.130 20.504 -26.615 2.253 1.299 -0.194 C2 K56 19 K56 N2 N4 N 0 1 Y N N -31.936 19.206 -26.343 2.178 2.611 -0.016 N2 K56 20 K56 C9 C16 C 0 1 Y N N -32.164 18.333 -27.317 3.231 3.319 0.359 C9 K56 21 K56 N3 N5 N 0 1 Y N N -32.562 18.571 -28.554 4.409 2.784 0.577 N3 K56 22 K56 C3 C17 C 0 1 Y N N -32.771 19.854 -28.867 4.595 1.464 0.426 C3 K56 23 K56 C1 C18 C 0 1 Y N N -32.566 20.876 -27.912 3.496 0.662 0.032 C1 K56 24 K56 C5 C19 C 0 1 Y N N -33.203 20.192 -30.177 5.840 0.862 0.652 C5 K56 25 K56 C10 C20 C 0 1 Y N N -33.437 21.532 -30.572 5.977 -0.497 0.482 C10 K56 26 K56 O2 O2 O 0 1 N N N -33.798 22.051 -31.795 7.183 -1.083 0.701 O2 K56 27 K56 C15 C21 C 0 1 N N N -34.725 21.454 -32.684 8.256 -0.229 1.103 C15 K56 28 K56 C6 C22 C 0 1 Y N N -33.233 22.548 -29.630 4.886 -1.284 0.086 C6 K56 29 K56 C4 C23 C 0 1 Y N N -32.816 22.198 -28.334 3.662 -0.719 -0.133 C4 K56 30 K56 O1 O3 O 0 1 N N N -33.461 23.839 -30.062 5.046 -2.624 -0.075 O1 K56 31 K56 C13 C24 C 0 1 N N N -32.731 24.921 -29.490 3.897 -3.371 -0.480 C13 K56 32 K56 H1 H1 H 0 1 N N N -34.301 25.449 -20.260 -4.955 -1.949 1.875 H1 K56 33 K56 H2 H2 H 0 1 N N N -36.152 26.942 -20.459 -7.044 -1.094 2.722 H2 K56 34 K56 H3 H3 H 0 1 N N N -37.246 28.759 -21.763 -8.913 0.472 2.402 H3 K56 35 K56 H4 H4 H 0 1 N N N -36.208 29.606 -23.849 -8.963 1.959 0.443 H4 K56 36 K56 H5 H5 H 0 1 N N N -34.084 28.641 -24.637 -7.133 1.885 -1.210 H5 K56 37 K56 H6 H6 H 0 1 N N N -32.662 26.286 -24.438 -5.346 0.043 -2.138 H6 K56 38 K56 H7 H7 H 0 1 N N N -31.800 27.510 -23.444 -4.473 1.272 -1.227 H7 K56 39 K56 H8 H8 H 0 1 N N N -30.151 24.834 -22.148 -2.341 -1.845 -1.744 H8 K56 40 K56 H9 H9 H 0 1 N N N -30.334 25.550 -23.785 -3.028 -0.585 -2.796 H9 K56 41 K56 H10 H10 H 0 1 N N N -31.752 23.028 -22.708 -2.001 1.156 -1.303 H10 K56 42 K56 H11 H11 H 0 1 N N N -29.476 22.499 -23.445 -0.091 -0.933 -2.448 H11 K56 43 K56 H12 H12 H 0 1 N N N -29.831 23.229 -25.047 -0.824 0.421 -3.343 H12 K56 44 K56 H13 H13 H 0 1 N N N -31.072 20.706 -23.836 1.493 0.961 -2.620 H13 K56 45 K56 H14 H14 H 0 1 N N N -29.952 20.810 -25.237 0.304 2.032 -1.840 H14 K56 46 K56 H15 H15 H 0 1 N N N -31.955 24.216 -25.503 -1.873 -0.190 0.760 H15 K56 47 K56 H16 H16 H 0 1 N N N -33.232 24.263 -24.241 -0.714 -1.296 -0.016 H16 K56 48 K56 H17 H17 H 0 1 N N N -33.620 22.547 -26.011 -0.287 1.688 0.472 H17 K56 49 K56 H18 H18 H 0 1 N N N -33.523 21.867 -24.352 0.466 0.363 1.392 H18 K56 50 K56 H19 H19 H 0 1 N N N -32.003 17.295 -27.066 3.117 4.385 0.490 H19 K56 51 K56 H20 H20 H 0 1 N N N -33.358 19.401 -30.896 6.686 1.460 0.957 H20 K56 52 K56 H21 H21 H 0 1 N N N -34.825 22.079 -33.584 9.159 -0.823 1.243 H21 K56 53 K56 H22 H22 H 0 1 N N N -34.367 20.454 -32.970 8.431 0.521 0.332 H22 K56 54 K56 H23 H23 H 0 1 N N N -35.703 21.365 -32.189 7.996 0.264 2.039 H23 K56 55 K56 H24 H24 H 0 1 N N N -32.678 22.992 -27.616 2.827 -1.333 -0.438 H24 K56 56 K56 H25 H25 H 0 1 N N N -33.047 25.865 -29.958 3.109 -3.258 0.265 H25 K56 57 K56 H26 H26 H 0 1 N N N -32.927 24.964 -28.408 3.543 -3.000 -1.442 H26 K56 58 K56 H27 H27 H 0 1 N N N -31.655 24.769 -29.662 4.162 -4.424 -0.571 H27 K56 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 K56 C15 O2 SING N N 1 K56 O2 C10 SING N N 2 K56 C10 C5 DOUB Y N 3 K56 C10 C6 SING Y N 4 K56 C5 C3 SING Y N 5 K56 O1 C6 SING N N 6 K56 O1 C13 SING N N 7 K56 C6 C4 DOUB Y N 8 K56 C3 N3 DOUB Y N 9 K56 C3 C1 SING Y N 10 K56 N3 C9 SING Y N 11 K56 C4 C1 SING Y N 12 K56 C1 C2 DOUB Y N 13 K56 C9 N2 DOUB Y N 14 K56 C2 N2 SING Y N 15 K56 C2 N1 SING N N 16 K56 N1 C8 SING N N 17 K56 N1 C7 SING N N 18 K56 C8 C12 SING N N 19 K56 C7 C11 SING N N 20 K56 C12 C14 SING N N 21 K56 C11 C14 SING N N 22 K56 C21 C23 DOUB Y N 23 K56 C21 C19 SING Y N 24 K56 C14 C16 SING N N 25 K56 C17 C19 SING N N 26 K56 C17 N4 SING N N 27 K56 C23 C24 SING Y N 28 K56 C16 N4 SING N N 29 K56 C19 C20 DOUB Y N 30 K56 N4 C18 SING N N 31 K56 C24 C22 DOUB Y N 32 K56 C20 C22 SING Y N 33 K56 C20 N5 SING N N 34 K56 C18 N5 SING N N 35 K56 C18 O3 DOUB N N 36 K56 N5 H1 SING N N 37 K56 C22 H2 SING N N 38 K56 C24 H3 SING N N 39 K56 C23 H4 SING N N 40 K56 C21 H5 SING N N 41 K56 C17 H6 SING N N 42 K56 C17 H7 SING N N 43 K56 C16 H8 SING N N 44 K56 C16 H9 SING N N 45 K56 C14 H10 SING N N 46 K56 C11 H11 SING N N 47 K56 C11 H12 SING N N 48 K56 C7 H13 SING N N 49 K56 C7 H14 SING N N 50 K56 C12 H15 SING N N 51 K56 C12 H16 SING N N 52 K56 C8 H17 SING N N 53 K56 C8 H18 SING N N 54 K56 C9 H19 SING N N 55 K56 C5 H20 SING N N 56 K56 C15 H21 SING N N 57 K56 C15 H22 SING N N 58 K56 C15 H23 SING N N 59 K56 C4 H24 SING N N 60 K56 C13 H25 SING N N 61 K56 C13 H26 SING N N 62 K56 C13 H27 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 K56 InChI InChI 1.03 "InChI=1S/C24H27N5O3/c1-31-21-11-18-20(12-22(21)32-2)25-15-26-23(18)28-9-7-16(8-10-28)13-29-14-17-5-3-4-6-19(17)27-24(29)30/h3-6,11-12,15-16H,7-10,13-14H2,1-2H3,(H,27,30)" K56 InChIKey InChI 1.03 GWXCGEJJQFHPPA-UHFFFAOYSA-N K56 SMILES_CANONICAL CACTVS 3.385 "COc1cc2ncnc(N3CCC(CC3)CN4Cc5ccccc5NC4=O)c2cc1OC" K56 SMILES CACTVS 3.385 "COc1cc2ncnc(N3CCC(CC3)CN4Cc5ccccc5NC4=O)c2cc1OC" K56 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "COc1cc2c(cc1OC)ncnc2N3CCC(CC3)CN4Cc5ccccc5NC4=O" K56 SMILES "OpenEye OEToolkits" 2.0.4 "COc1cc2c(cc1OC)ncnc2N3CCC(CC3)CN4Cc5ccccc5NC4=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 K56 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-1,4-dihydroquinazolin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K56 "Create component" 2015-11-19 RCSB K56 "Initial release" 2016-06-22 RCSB #