data_FQK # _chem_comp.id FQK _chem_comp.name "8-[4-[1-(cyclobutylmethyl)piperidin-4-yl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H24 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-23 _chem_comp.pdbx_modified_date 2019-06-07 _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 364.444 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FQK _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 6H51 _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 FQK C1 C1 C 0 1 Y N N 85.250 66.906 12.875 -4.707 2.410 -0.347 C1 FQK 1 FQK C2 C2 C 0 1 Y N N 84.515 64.816 12.307 -3.105 0.775 0.022 C2 FQK 2 FQK C3 C3 C 0 1 Y N N 85.653 64.195 12.872 -4.085 -0.231 0.007 C3 FQK 3 FQK C4 C4 C 0 1 Y N N 86.555 65.051 13.515 -5.431 0.143 -0.193 C4 FQK 4 FQK C5 C5 C 0 1 N N N 87.730 64.472 14.146 -6.451 -0.915 -0.208 C5 FQK 5 FQK C6 C6 C 0 1 N N N 86.970 62.419 13.324 -4.707 -2.456 0.158 C6 FQK 6 FQK C7 C7 C 0 1 Y N N 81.382 63.773 11.293 0.024 -0.663 0.855 C7 FQK 7 FQK C8 C8 C 0 1 Y N N 81.934 62.499 11.506 0.424 0.500 0.187 C8 FQK 8 FQK C10 C9 C 0 1 N N N 81.234 61.181 11.341 1.845 0.935 -0.061 C10 FQK 9 FQK C11 C10 C 0 1 N N N 79.973 61.321 10.487 2.572 -0.134 -0.882 C11 FQK 10 FQK C13 C11 C 0 1 N N N 80.094 59.269 12.485 4.024 1.500 1.018 C13 FQK 11 FQK C14 C12 C 0 1 N N N 80.872 60.560 12.691 2.566 1.117 1.277 C14 FQK 12 FQK O O1 O 0 1 N N N 88.497 65.107 14.850 -7.629 -0.658 -0.376 O FQK 13 FQK C C13 C 0 1 Y N N 86.360 66.426 13.526 -5.736 1.492 -0.377 C FQK 14 FQK N1 N1 N 0 1 N N N 87.865 63.172 13.988 -6.026 -2.188 -0.028 N1 FQK 15 FQK N2 N2 N 0 1 N N N 85.872 62.859 12.775 -3.786 -1.539 0.181 N2 FQK 16 FQK N N3 N 0 1 Y N N 84.342 66.132 12.276 -3.454 2.036 -0.153 N FQK 17 FQK N3 N4 N 0 1 Y N N 83.388 64.085 11.877 -1.763 0.441 0.217 N3 FQK 18 FQK C9 C14 C 0 1 Y N N 83.220 62.750 11.879 -0.690 1.164 -0.198 C9 FQK 19 FQK N4 N5 N 0 1 Y N N 82.253 64.739 11.504 -1.284 -0.699 0.874 N4 FQK 20 FQK N5 N6 N 0 1 N N N 78.873 59.513 11.722 4.676 0.445 0.231 N5 FQK 21 FQK C12 C15 C 0 1 N N N 79.247 59.989 10.395 4.030 0.285 -1.079 C12 FQK 22 FQK C15 C16 C 0 1 N N N 78.042 58.306 11.643 6.113 0.712 0.080 C15 FQK 23 FQK H1 H1 H 0 1 N N N 85.103 67.975 12.846 -4.929 3.457 -0.488 H1 FQK 24 FQK H2 H2 H 0 1 N N N 87.178 61.363 13.238 -4.408 -3.484 0.298 H2 FQK 25 FQK H3 H3 H 0 1 N N N 80.359 63.942 10.990 0.683 -1.406 1.280 H3 FQK 26 FQK H4 H4 H 0 1 N N N 81.917 60.491 10.824 1.847 1.878 -0.607 H4 FQK 27 FQK H5 H5 H 0 1 N N N 80.254 61.651 9.476 2.535 -1.087 -0.353 H5 FQK 28 FQK H6 H6 H 0 1 N N N 79.306 62.067 10.944 2.088 -0.239 -1.853 H6 FQK 29 FQK H7 H7 H 0 1 N N N 79.828 58.848 13.466 4.061 2.440 0.467 H7 FQK 30 FQK H8 H8 H 0 1 N N N 80.724 58.552 11.937 4.544 1.616 1.969 H8 FQK 31 FQK H9 H9 H 0 1 N N N 81.794 60.343 13.250 2.078 1.907 1.849 H9 FQK 32 FQK H10 H10 H 0 1 N N N 80.255 61.269 13.263 2.529 0.184 1.840 H10 FQK 33 FQK H11 H11 H 0 1 N N N 87.051 67.089 14.025 -6.755 1.810 -0.540 H11 FQK 34 FQK H12 H12 H 0 1 N N N 88.669 62.724 14.379 -6.668 -2.916 -0.035 H12 FQK 35 FQK H13 H13 H 0 1 N N N 83.968 62.012 12.130 -0.721 2.100 -0.736 H13 FQK 36 FQK H15 H15 H 0 1 N N N 78.339 60.114 9.787 4.554 -0.481 -1.650 H15 FQK 37 FQK H16 H16 H 0 1 N N N 79.908 59.250 9.919 4.067 1.230 -1.620 H16 FQK 38 FQK H17 H17 H 0 1 N N N 78.664 57.799 10.891 6.256 1.568 -0.579 H17 FQK 39 FQK H19 H19 H 0 1 N N N 78.302 57.934 12.645 6.546 0.928 1.057 H19 FQK 40 FQK C16 C17 C 0 1 N N N ? ? ? 6.799 -0.516 -0.522 C16 FQK 41 FQK C17 C18 C 0 1 N N N ? ? ? 8.289 -0.297 -0.834 C17 FQK 42 FQK C18 C19 C 0 1 N N N ? ? ? 8.527 -1.724 -0.313 C18 FQK 43 FQK C19 C20 C 0 1 N N N ? ? ? 7.251 -1.545 0.527 C19 FQK 44 FQK H18 H18 H 0 1 N N N ? ? ? 7.433 -1.114 1.512 H18 FQK 45 FQK H14 H14 H 0 1 N N N ? ? ? 6.623 -2.436 0.563 H14 FQK 46 FQK H24 H24 H 0 1 N N N ? ? ? 8.439 -2.491 -1.082 H24 FQK 47 FQK H25 H25 H 0 1 N N N ? ? ? 9.432 -1.825 0.285 H25 FQK 48 FQK H23 H23 H 0 1 N N N ? ? ? 8.499 -0.180 -1.897 H23 FQK 49 FQK H22 H22 H 0 1 N N N ? ? ? 8.755 0.475 -0.222 H22 FQK 50 FQK H21 H21 H 0 1 N N N ? ? ? 6.239 -0.950 -1.349 H21 FQK 51 # # 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 FQK C12 C11 SING N N 1 FQK C12 N5 SING N N 2 FQK C11 C10 SING N N 3 FQK C7 N4 DOUB Y N 4 FQK C7 C8 SING Y N 5 FQK C10 C8 SING N N 6 FQK C10 C14 SING N N 7 FQK N4 N3 SING Y N 8 FQK C8 C9 DOUB Y N 9 FQK C15 N5 SING N N 10 FQK N5 C13 SING N N 11 FQK N3 C9 SING Y N 12 FQK N3 C2 SING N N 13 FQK N C2 DOUB Y N 14 FQK N C1 SING Y N 15 FQK C2 C3 SING Y N 16 FQK C13 C14 SING N N 17 FQK N2 C3 SING N N 18 FQK N2 C6 DOUB N N 19 FQK C3 C4 DOUB Y N 20 FQK C1 C DOUB Y N 21 FQK C6 N1 SING N N 22 FQK C4 C SING Y N 23 FQK C4 C5 SING N N 24 FQK N1 C5 SING N N 25 FQK C5 O DOUB N N 26 FQK C1 H1 SING N N 27 FQK C6 H2 SING N N 28 FQK C7 H3 SING N N 29 FQK C10 H4 SING N N 30 FQK C11 H5 SING N N 31 FQK C11 H6 SING N N 32 FQK C13 H7 SING N N 33 FQK C13 H8 SING N N 34 FQK C14 H9 SING N N 35 FQK C14 H10 SING N N 36 FQK C H11 SING N N 37 FQK N1 H12 SING N N 38 FQK C9 H13 SING N N 39 FQK C12 H15 SING N N 40 FQK C12 H16 SING N N 41 FQK C15 H17 SING N N 42 FQK C15 H19 SING N N 43 FQK C15 C16 SING N N 44 FQK C16 C17 SING N N 45 FQK C17 C18 SING N N 46 FQK C18 C19 SING N N 47 FQK C19 C16 SING N N 48 FQK C19 H18 SING N N 49 FQK C19 H14 SING N N 50 FQK C18 H24 SING N N 51 FQK C18 H25 SING N N 52 FQK C17 H23 SING N N 53 FQK C17 H22 SING N N 54 FQK C16 H21 SING N N 55 # # 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 FQK InChI InChI 1.03 "InChI=1S/C20H24N6O/c27-20-17-4-7-21-19(18(17)22-13-23-20)26-12-16(10-24-26)15-5-8-25(9-6-15)11-14-2-1-3-14/h4,7,10,12-15H,1-3,5-6,8-9,11H2,(H,22,23,27)" FQK InChIKey InChI 1.03 FQYVJQRHNLIPIK-UHFFFAOYSA-N FQK SMILES_CANONICAL CACTVS 3.385 "O=C1NC=Nc2c1ccnc2n3cc(cn3)C4CCN(CC4)CC5CCC5" FQK SMILES CACTVS 3.385 "O=C1NC=Nc2c1ccnc2n3cc(cn3)C4CCN(CC4)CC5CCC5" FQK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cnc(c2c1C(=O)NC=N2)n3cc(cn3)C4CCN(CC4)CC5CCC5" FQK SMILES "OpenEye OEToolkits" 2.0.6 "c1cnc(c2c1C(=O)NC=N2)n3cc(cn3)C4CCN(CC4)CC5CCC5" # _pdbx_chem_comp_identifier.comp_id FQK _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "8-[4-[1-(cyclobutylmethyl)piperidin-4-yl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-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 FQK "Create component" 2018-07-23 EBI FQK "Other modification" 2019-06-03 EBI FQK "Initial release" 2019-06-12 RCSB ##