data_CQ5 # _chem_comp.id CQ5 _chem_comp.name "3-[[4-oxidanyl-1-[(3~{R})-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H37 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-01 _chem_comp.pdbx_modified_date 2018-04-06 _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 467.604 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CQ5 _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 6F5H _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 CQ5 N N1 N 0 1 N N N 33.678 14.453 -7.212 3.476 0.689 -0.951 N CQ5 1 CQ5 C C1 C 0 1 N N N 34.462 13.084 -9.064 3.723 2.605 0.400 C CQ5 2 CQ5 O O1 O 0 1 N N N 32.899 11.574 -9.852 1.904 3.971 0.548 O CQ5 3 CQ5 O2 O2 O 0 1 N N N 26.096 14.052 -12.157 -3.356 -2.015 0.804 O2 CQ5 4 CQ5 C16 C2 C 0 1 N N N 27.265 13.815 -12.348 -3.645 -0.848 0.643 C16 CQ5 5 CQ5 C17 C3 C 0 1 N N N 27.711 13.584 -13.801 -5.062 -0.462 0.307 C17 CQ5 6 CQ5 C18 C4 C 0 1 N N R 27.551 12.137 -14.280 -5.929 -1.721 0.228 C18 CQ5 7 CQ5 C25 C5 C 0 1 N N N 27.981 12.026 -15.761 -6.004 -2.375 1.609 C25 CQ5 8 CQ5 C19 C6 C 0 1 Y N N 28.314 11.149 -13.398 -7.316 -1.348 -0.227 C19 CQ5 9 CQ5 C24 C7 C 0 1 Y N N 29.686 10.941 -13.483 -8.073 -0.462 0.516 C24 CQ5 10 CQ5 C23 C8 C 0 1 Y N N 30.307 10.025 -12.656 -9.345 -0.120 0.098 C23 CQ5 11 CQ5 C22 C9 C 0 1 Y N N 29.563 9.314 -11.726 -9.861 -0.663 -1.063 C22 CQ5 12 CQ5 C21 C10 C 0 1 Y N N 28.201 9.530 -11.629 -9.104 -1.548 -1.807 C21 CQ5 13 CQ5 C20 C11 C 0 1 Y N N 27.579 10.431 -12.458 -7.829 -1.887 -1.392 C20 CQ5 14 CQ5 N4 N2 N 0 1 N N N 28.098 13.811 -11.233 -2.698 0.103 0.765 N4 CQ5 15 CQ5 C13 C12 C 0 1 N N N 29.548 14.105 -11.348 -3.034 1.521 0.580 C13 CQ5 16 CQ5 C12 C13 C 0 1 N N N 30.423 13.241 -10.451 -2.088 2.119 -0.467 C12 CQ5 17 CQ5 C14 C14 C 0 1 N N N 27.587 13.597 -9.845 -1.312 -0.258 1.092 C14 CQ5 18 CQ5 C15 C15 C 0 1 N N N 28.491 12.746 -8.941 -0.381 0.356 0.042 C15 CQ5 19 CQ5 C5 C16 C 0 1 N N N 29.947 13.220 -8.976 -0.639 1.866 -0.043 C5 CQ5 20 CQ5 O1 O3 O 0 1 N N N 29.971 14.555 -8.492 -0.409 2.454 1.239 O1 CQ5 21 CQ5 C4 C17 C 0 1 N N N 30.835 12.319 -8.088 0.309 2.492 -1.068 C4 CQ5 22 CQ5 N1 N3 N 0 1 N N N 32.204 12.867 -8.115 1.692 2.149 -0.727 N1 CQ5 23 CQ5 C3 C18 C 0 1 N N N 33.143 12.453 -9.053 2.402 2.955 0.089 C3 CQ5 24 CQ5 C2 C19 C 0 1 N N N 32.514 13.874 -7.230 2.248 1.029 -1.230 C2 CQ5 25 CQ5 C1 C20 C 0 1 N N N 34.732 14.049 -8.165 4.243 1.443 -0.146 C1 CQ5 26 CQ5 N2 N4 N 0 1 N N N 35.918 14.764 -8.113 5.539 1.062 0.135 N2 CQ5 27 CQ5 C6 C21 C 0 1 N N N 36.960 14.793 -9.154 6.083 -0.168 -0.445 C6 CQ5 28 CQ5 C7 C22 C 0 1 N N N 36.394 15.317 -10.495 7.528 -0.356 0.022 C7 CQ5 29 CQ5 N3 N5 N 0 1 N N N 35.665 16.592 -10.469 8.074 -1.590 -0.560 N3 CQ5 30 CQ5 C11 C23 C 0 1 N N N 36.524 17.753 -10.218 9.527 -1.685 -0.330 C11 CQ5 31 CQ5 C10 C24 C 0 1 N N N 35.744 18.943 -10.789 9.787 -3.013 0.411 C10 CQ5 32 CQ5 C9 C25 C 0 1 N N N 34.650 18.332 -11.661 8.538 -3.862 0.056 C9 CQ5 33 CQ5 C8 C26 C 0 1 N N N 35.047 16.867 -11.772 7.426 -2.783 0.025 C8 CQ5 34 CQ5 H1 H1 H 0 1 N N N 35.209 12.780 -9.783 4.322 3.226 1.049 H1 CQ5 35 CQ5 H2 H2 H 0 1 N N N 28.772 13.861 -13.885 -5.452 0.199 1.081 H2 CQ5 36 CQ5 H3 H3 H 0 1 N N N 27.110 14.233 -14.455 -5.081 0.052 -0.654 H3 CQ5 37 CQ5 H4 H4 H 0 1 N N N 26.483 11.882 -14.224 -5.489 -2.421 -0.482 H4 CQ5 38 CQ5 H5 H5 H 0 1 N N N 27.864 10.986 -16.100 -6.621 -3.272 1.553 H5 CQ5 39 CQ5 H6 H6 H 0 1 N N N 27.351 12.685 -16.376 -5.001 -2.645 1.939 H6 CQ5 40 CQ5 H7 H7 H 0 1 N N N 29.034 12.328 -15.861 -6.444 -1.675 2.319 H7 CQ5 41 CQ5 H8 H8 H 0 1 N N N 30.270 11.499 -14.200 -7.670 -0.037 1.424 H8 CQ5 42 CQ5 H9 H9 H 0 1 N N N 31.372 9.863 -12.734 -9.937 0.572 0.680 H9 CQ5 43 CQ5 H10 H10 H 0 1 N N N 30.046 8.595 -11.081 -10.855 -0.396 -1.389 H10 CQ5 44 CQ5 H11 H11 H 0 1 N N N 27.622 8.987 -10.897 -9.506 -1.974 -2.715 H11 CQ5 45 CQ5 H12 H12 H 0 1 N N N 26.513 10.584 -12.380 -7.236 -2.576 -1.975 H12 CQ5 46 CQ5 H13 H13 H 0 1 N N N 29.853 13.941 -12.392 -4.064 1.611 0.235 H13 CQ5 47 CQ5 H14 H14 H 0 1 N N N 29.710 15.159 -11.079 -2.915 2.052 1.525 H14 CQ5 48 CQ5 H15 H15 H 0 1 N N N 30.411 12.211 -10.837 -2.271 1.650 -1.433 H15 CQ5 49 CQ5 H16 H16 H 0 1 N N N 31.450 13.633 -10.482 -2.262 3.192 -0.544 H16 CQ5 50 CQ5 H17 H17 H 0 1 N N N 27.463 14.582 -9.372 -1.056 0.131 2.078 H17 CQ5 51 CQ5 H18 H18 H 0 1 N N N 26.609 13.098 -9.915 -1.206 -1.343 1.086 H18 CQ5 52 CQ5 H19 H19 H 0 1 N N N 28.121 12.811 -7.907 0.656 0.177 0.325 H19 CQ5 53 CQ5 H20 H20 H 0 1 N N N 28.450 11.701 -9.280 -0.577 -0.101 -0.929 H20 CQ5 54 CQ5 H21 H21 H 0 1 N N N 29.683 14.569 -7.587 0.491 2.333 1.572 H21 CQ5 55 CQ5 H22 H22 H 0 1 N N N 30.453 12.317 -7.056 0.073 2.110 -2.061 H22 CQ5 56 CQ5 H23 H23 H 0 1 N N N 30.836 11.291 -8.480 0.190 3.576 -1.058 H23 CQ5 57 CQ5 H24 H24 H 0 1 N N N 31.762 14.195 -6.524 1.663 0.397 -1.881 H24 CQ5 58 CQ5 H25 H25 H 0 1 N N N 36.382 14.442 -7.287 6.090 1.609 0.716 H25 CQ5 59 CQ5 H26 H26 H 0 1 N N N 37.349 13.775 -9.302 5.483 -1.019 -0.123 H26 CQ5 60 CQ5 H27 H27 H 0 1 N N N 37.777 15.453 -8.826 6.059 -0.098 -1.533 H27 CQ5 61 CQ5 H28 H28 H 0 1 N N N 35.706 14.552 -10.884 8.128 0.494 -0.301 H28 CQ5 62 CQ5 H29 H29 H 0 1 N N N 37.241 15.435 -11.187 7.552 -0.426 1.109 H29 CQ5 63 CQ5 H31 H31 H 0 1 N N N 37.490 17.639 -10.732 10.054 -1.683 -1.284 H31 CQ5 64 CQ5 H32 H32 H 0 1 N N N 36.696 17.883 -9.139 9.861 -0.845 0.280 H32 CQ5 65 CQ5 H33 H33 H 0 1 N N N 36.405 19.582 -11.393 10.695 -3.490 0.041 H33 CQ5 66 CQ5 H34 H34 H 0 1 N N N 35.301 19.538 -9.977 9.851 -2.848 1.487 H34 CQ5 67 CQ5 H35 H35 H 0 1 N N N 34.628 18.808 -12.652 8.651 -4.334 -0.919 H35 CQ5 68 CQ5 H36 H36 H 0 1 N N N 33.665 18.435 -11.183 8.339 -4.606 0.828 H36 CQ5 69 CQ5 H37 H37 H 0 1 N N N 34.165 16.230 -11.934 7.076 -2.569 1.034 H37 CQ5 70 CQ5 H38 H38 H 0 1 N N N 35.766 16.713 -12.591 6.597 -3.111 -0.603 H38 CQ5 71 # 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 CQ5 C25 C18 SING N N 1 CQ5 C18 C17 SING N N 2 CQ5 C18 C19 SING N N 3 CQ5 C17 C16 SING N N 4 CQ5 C24 C19 DOUB Y N 5 CQ5 C24 C23 SING Y N 6 CQ5 C19 C20 SING Y N 7 CQ5 C23 C22 DOUB Y N 8 CQ5 C20 C21 DOUB Y N 9 CQ5 C16 O2 DOUB N N 10 CQ5 C16 N4 SING N N 11 CQ5 C8 C9 SING N N 12 CQ5 C8 N3 SING N N 13 CQ5 C22 C21 SING Y N 14 CQ5 C9 C10 SING N N 15 CQ5 C13 N4 SING N N 16 CQ5 C13 C12 SING N N 17 CQ5 N4 C14 SING N N 18 CQ5 C10 C11 SING N N 19 CQ5 C7 N3 SING N N 20 CQ5 C7 C6 SING N N 21 CQ5 N3 C11 SING N N 22 CQ5 C12 C5 SING N N 23 CQ5 O C3 DOUB N N 24 CQ5 C14 C15 SING N N 25 CQ5 C6 N2 SING N N 26 CQ5 C C3 SING N N 27 CQ5 C C1 DOUB N N 28 CQ5 C3 N1 SING N N 29 CQ5 C5 C15 SING N N 30 CQ5 C5 O1 SING N N 31 CQ5 C5 C4 SING N N 32 CQ5 C1 N2 SING N N 33 CQ5 C1 N SING N N 34 CQ5 N1 C4 SING N N 35 CQ5 N1 C2 SING N N 36 CQ5 C2 N DOUB N N 37 CQ5 C H1 SING N N 38 CQ5 C17 H2 SING N N 39 CQ5 C17 H3 SING N N 40 CQ5 C18 H4 SING N N 41 CQ5 C25 H5 SING N N 42 CQ5 C25 H6 SING N N 43 CQ5 C25 H7 SING N N 44 CQ5 C24 H8 SING N N 45 CQ5 C23 H9 SING N N 46 CQ5 C22 H10 SING N N 47 CQ5 C21 H11 SING N N 48 CQ5 C20 H12 SING N N 49 CQ5 C13 H13 SING N N 50 CQ5 C13 H14 SING N N 51 CQ5 C12 H15 SING N N 52 CQ5 C12 H16 SING N N 53 CQ5 C14 H17 SING N N 54 CQ5 C14 H18 SING N N 55 CQ5 C15 H19 SING N N 56 CQ5 C15 H20 SING N N 57 CQ5 O1 H21 SING N N 58 CQ5 C4 H22 SING N N 59 CQ5 C4 H23 SING N N 60 CQ5 C2 H24 SING N N 61 CQ5 N2 H25 SING N N 62 CQ5 C6 H26 SING N N 63 CQ5 C6 H27 SING N N 64 CQ5 C7 H28 SING N N 65 CQ5 C7 H29 SING N N 66 CQ5 C11 H31 SING N N 67 CQ5 C11 H32 SING N N 68 CQ5 C10 H33 SING N N 69 CQ5 C10 H34 SING N N 70 CQ5 C9 H35 SING N N 71 CQ5 C9 H36 SING N N 72 CQ5 C8 H37 SING N N 73 CQ5 C8 H38 SING N N 74 # 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 CQ5 InChI InChI 1.03 "InChI=1S/C26H37N5O3/c1-21(22-7-3-2-4-8-22)17-24(32)30-14-9-26(34,10-15-30)19-31-20-28-23(18-25(31)33)27-11-16-29-12-5-6-13-29/h2-4,7-8,18,20-21,27,34H,5-6,9-17,19H2,1H3/t21-/m1/s1" CQ5 InChIKey InChI 1.03 VJDZJAUBPMXVAF-OAQYLSRUSA-N CQ5 SMILES_CANONICAL CACTVS 3.385 "C[C@H](CC(=O)N1CCC(O)(CC1)CN2C=NC(=CC2=O)NCCN3CCCC3)c4ccccc4" CQ5 SMILES CACTVS 3.385 "C[CH](CC(=O)N1CCC(O)(CC1)CN2C=NC(=CC2=O)NCCN3CCCC3)c4ccccc4" CQ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](CC(=O)N1CCC(CC1)(CN2C=NC(=CC2=O)NCCN3CCCC3)O)c4ccccc4" CQ5 SMILES "OpenEye OEToolkits" 2.0.6 "CC(CC(=O)N1CCC(CC1)(CN2C=NC(=CC2=O)NCCN3CCCC3)O)c4ccccc4" # 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 CQ5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[[4-oxidanyl-1-[(3~{R})-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-pyrrolidin-1-ylethylamino)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 CQ5 "Create component" 2017-12-01 EBI CQ5 "Initial release" 2018-04-11 RCSB #