data_NQY # _chem_comp.id NQY _chem_comp.name "3-methoxy-4-{[(6aR)-5-methyl-6-oxo-6,6a,7,8,9,10-hexahydro-5H-dipyrido[1,2-a:3',2'-e]pyrazin-2-yl]amino}-N-(1-methylpiperidin-4-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H34 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-24 _chem_comp.pdbx_modified_date 2020-05-22 _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 478.587 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NQY _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 6P39 _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 NQY C4 C1 C 0 1 Y N N 53.150 -33.435 -8.815 -5.156 -1.464 0.677 C4 NQY 1 NQY C14 C2 C 0 1 N N N 63.177 -27.526 -13.272 6.968 1.594 -0.987 C14 NQY 2 NQY C5 C3 C 0 1 Y N N 54.234 -32.596 -8.841 -4.142 -2.410 0.685 C5 NQY 3 NQY C6 C4 C 0 1 Y N N 54.613 -31.940 -7.639 -2.836 -2.002 0.444 C6 NQY 4 NQY C11 C5 C 0 1 N N N 59.622 -29.591 -11.387 3.556 -1.263 -0.007 C11 NQY 5 NQY C7 C6 C 0 1 Y N N 56.669 -30.773 -8.547 -0.486 -2.533 0.333 C7 NQY 6 NQY C8 C7 C 0 1 Y N N 57.077 -31.667 -9.538 -0.084 -1.330 0.902 C8 NQY 7 NQY C9 C8 C 0 1 Y N N 58.033 -31.283 -10.453 1.225 -0.916 0.793 C9 NQY 8 NQY C10 C9 C 0 1 Y N N 58.579 -30.008 -10.402 2.153 -1.706 0.110 C10 NQY 9 NQY C12 C10 C 0 1 N N N 61.396 -27.860 -11.566 5.335 0.344 0.428 C12 NQY 10 NQY C13 C11 C 0 1 N N N 61.754 -27.997 -13.038 5.528 1.084 -0.898 C13 NQY 11 NQY N1 N1 N 0 1 N N N 51.330 -34.461 -7.539 -5.821 0.848 0.394 N1 NQY 12 NQY N2 N2 N 0 1 N N N 55.685 -31.079 -7.579 -1.812 -2.945 0.440 N2 NQY 13 NQY C3 C12 C 0 1 Y N N 52.459 -33.608 -7.620 -4.826 -0.141 0.426 C3 NQY 14 NQY N3 N3 N 0 1 N N N 60.024 -28.293 -11.293 3.942 -0.096 0.545 N3 NQY 15 NQY C1 C13 C 0 1 N N N 50.673 -34.721 -6.353 -5.518 2.060 -0.119 C1 NQY 16 NQY C15 C14 C 0 1 N N N 64.743 -25.705 -13.079 8.568 3.110 0.014 C15 NQY 17 NQY C16 C15 C 0 1 N N N 63.027 -25.982 -11.412 7.108 1.792 1.424 C16 NQY 18 NQY C17 C16 C 0 1 N N N 61.605 -26.420 -11.123 5.672 1.288 1.585 C17 NQY 19 NQY C18 C17 C 0 1 Y N N 58.170 -29.119 -9.413 1.751 -2.917 -0.462 C18 NQY 20 NQY C19 C18 C 0 1 Y N N 57.216 -29.487 -8.491 0.438 -3.327 -0.351 C19 NQY 21 NQY C2 C19 C 0 1 N N N 50.833 -35.111 -8.765 -7.164 0.570 0.908 C2 NQY 22 NQY C20 C20 C 0 1 N N N 57.370 -27.372 -7.385 1.039 -5.262 -1.596 C20 NQY 23 NQY C21 C21 C 0 1 Y N N 52.889 -32.922 -6.482 -3.491 0.208 0.214 C21 NQY 24 NQY C22 C22 C 0 1 N N R 51.179 -34.068 -5.084 -4.164 2.277 -0.740 C22 NQY 25 NQY C23 C23 C 0 1 N N N 51.674 -35.122 -4.090 -3.818 3.767 -0.734 C23 NQY 26 NQY C24 C24 C 0 1 N N N 52.770 -34.570 -3.189 -2.445 3.964 -1.384 C24 NQY 27 NQY C25 C25 C 0 1 N N N 52.498 -33.116 -2.840 -1.403 3.134 -0.631 C25 NQY 28 NQY C26 C26 C 0 1 N N N 52.589 -32.273 -4.094 -1.825 1.661 -0.634 C26 NQY 29 NQY N4 N4 N 0 1 N N N 63.359 -26.136 -12.834 7.241 2.494 0.141 N4 NQY 30 NQY N5 N5 N 0 1 Y N N 53.950 -32.101 -6.505 -2.551 -0.729 0.217 N5 NQY 31 NQY N6 N6 N 0 1 N N N 52.236 -33.066 -5.271 -3.142 1.534 0.000 N6 NQY 32 NQY O1 O1 O 0 1 N N N 49.711 -35.469 -6.303 -6.327 2.963 -0.080 O1 NQY 33 NQY O2 O2 O 0 1 N N N 60.113 -30.404 -12.170 4.363 -1.951 -0.602 O2 NQY 34 NQY O3 O3 O 0 1 N N N 56.770 -28.658 -7.499 0.042 -4.501 -0.912 O3 NQY 35 NQY H1 H1 H 0 1 N N N 52.837 -33.954 -9.709 -6.181 -1.752 0.859 H1 NQY 36 NQY H2 H2 H 0 1 N N N 63.865 -28.172 -12.708 7.656 0.748 -0.952 H2 NQY 37 NQY H3 H3 H 0 1 N N N 63.405 -27.596 -14.346 7.105 2.134 -1.924 H3 NQY 38 NQY H4 H4 H 0 1 N N N 54.787 -32.437 -9.755 -4.365 -3.449 0.875 H4 NQY 39 NQY H5 H5 H 0 1 N N N 56.645 -32.656 -9.587 -0.801 -0.719 1.431 H5 NQY 40 NQY H6 H6 H 0 1 N N N 58.359 -31.977 -11.213 1.534 0.019 1.236 H6 NQY 41 NQY H7 H7 H 0 1 N N N 62.086 -28.494 -10.990 5.995 -0.523 0.462 H7 NQY 42 NQY H8 H8 H 0 1 N N N 61.065 -27.386 -13.639 4.840 1.928 -0.947 H8 NQY 43 NQY H9 H9 H 0 1 N N N 61.665 -29.052 -13.338 5.331 0.404 -1.727 H9 NQY 44 NQY H10 H10 H 0 1 N N N 55.784 -30.592 -6.711 -2.023 -3.890 0.512 H10 NQY 45 NQY H11 H11 H 0 1 N N N 59.351 -27.604 -11.025 3.298 0.453 1.019 H11 NQY 46 NQY H12 H12 H 0 1 N N N 64.867 -24.664 -12.747 8.614 3.685 -0.911 H12 NQY 47 NQY H13 H13 H 0 1 N N N 65.433 -26.353 -12.519 8.745 3.772 0.862 H13 NQY 48 NQY H14 H14 H 0 1 N N N 64.964 -25.776 -14.154 9.331 2.332 -0.004 H14 NQY 49 NQY H15 H15 H 0 1 N N N 63.718 -26.595 -10.815 7.346 2.476 2.239 H15 NQY 50 NQY H16 H16 H 0 1 N N N 63.139 -24.924 -11.131 7.794 0.946 1.448 H16 NQY 51 NQY H17 H17 H 0 1 N N N 60.907 -25.768 -11.668 4.986 2.135 1.575 H17 NQY 52 NQY H18 H18 H 0 1 N N N 61.413 -26.341 -10.043 5.577 0.754 2.530 H18 NQY 53 NQY H19 H19 H 0 1 N N N 58.605 -28.131 -9.368 2.466 -3.529 -0.991 H19 NQY 54 NQY H20 H20 H 0 1 N N N 49.958 -35.733 -8.522 -7.787 1.457 0.795 H20 NQY 55 NQY H21 H21 H 0 1 N N N 50.544 -34.342 -9.496 -7.604 -0.256 0.348 H21 NQY 56 NQY H22 H22 H 0 1 N N N 51.625 -35.744 -9.191 -7.102 0.301 1.962 H22 NQY 57 NQY H23 H23 H 0 1 N N N 56.910 -26.825 -6.548 0.592 -6.172 -1.995 H23 NQY 58 NQY H24 H24 H 0 1 N N N 58.448 -27.486 -7.200 1.450 -4.670 -2.414 H24 NQY 59 NQY H25 H25 H 0 1 N N N 57.215 -26.811 -8.319 1.837 -5.523 -0.901 H25 NQY 60 NQY H26 H26 H 0 1 N N N 50.321 -33.564 -4.615 -4.178 1.916 -1.768 H26 NQY 61 NQY H27 H27 H 0 1 N N N 50.829 -35.449 -3.466 -4.571 4.319 -1.297 H27 NQY 62 NQY H28 H28 H 0 1 N N N 52.071 -35.982 -4.649 -3.790 4.131 0.294 H28 NQY 63 NQY H29 H29 H 0 1 N N N 52.808 -35.162 -2.263 -2.486 3.640 -2.424 H29 NQY 64 NQY H30 H30 H 0 1 N N N 53.736 -34.641 -3.710 -2.170 5.018 -1.342 H30 NQY 65 NQY H31 H31 H 0 1 N N N 53.243 -32.768 -2.109 -0.435 3.235 -1.120 H31 NQY 66 NQY H32 H32 H 0 1 N N N 51.490 -33.024 -2.408 -1.330 3.489 0.397 H32 NQY 67 NQY H33 H33 H 0 1 N N N 53.617 -31.899 -4.205 -1.879 1.300 -1.661 H33 NQY 68 NQY H34 H34 H 0 1 N N N 51.896 -31.423 -4.010 -1.095 1.072 -0.079 H34 NQY 69 # # 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 NQY C14 C13 SING N N 1 NQY C14 N4 SING N N 2 NQY C15 N4 SING N N 3 NQY C13 C12 SING N N 4 NQY N4 C16 SING N N 5 NQY O2 C11 DOUB N N 6 NQY C12 N3 SING N N 7 NQY C12 C17 SING N N 8 NQY C16 C17 SING N N 9 NQY C11 N3 SING N N 10 NQY C11 C10 SING N N 11 NQY C9 C10 DOUB Y N 12 NQY C9 C8 SING Y N 13 NQY C10 C18 SING Y N 14 NQY C8 C7 DOUB Y N 15 NQY C18 C19 DOUB Y N 16 NQY C5 C4 DOUB Y N 17 NQY C5 C6 SING Y N 18 NQY C4 C3 SING Y N 19 NQY C2 N1 SING N N 20 NQY C7 C19 SING Y N 21 NQY C7 N2 SING N N 22 NQY C19 O3 SING N N 23 NQY C6 N2 SING N N 24 NQY C6 N5 DOUB Y N 25 NQY C3 N1 SING N N 26 NQY C3 C21 DOUB Y N 27 NQY N1 C1 SING N N 28 NQY O3 C20 SING N N 29 NQY N5 C21 SING Y N 30 NQY C21 N6 SING N N 31 NQY C1 O1 DOUB N N 32 NQY C1 C22 SING N N 33 NQY N6 C22 SING N N 34 NQY N6 C26 SING N N 35 NQY C22 C23 SING N N 36 NQY C26 C25 SING N N 37 NQY C23 C24 SING N N 38 NQY C24 C25 SING N N 39 NQY C4 H1 SING N N 40 NQY C14 H2 SING N N 41 NQY C14 H3 SING N N 42 NQY C5 H4 SING N N 43 NQY C8 H5 SING N N 44 NQY C9 H6 SING N N 45 NQY C12 H7 SING N N 46 NQY C13 H8 SING N N 47 NQY C13 H9 SING N N 48 NQY N2 H10 SING N N 49 NQY N3 H11 SING N N 50 NQY C15 H12 SING N N 51 NQY C15 H13 SING N N 52 NQY C15 H14 SING N N 53 NQY C16 H15 SING N N 54 NQY C16 H16 SING N N 55 NQY C17 H17 SING N N 56 NQY C17 H18 SING N N 57 NQY C18 H19 SING N N 58 NQY C2 H20 SING N N 59 NQY C2 H21 SING N N 60 NQY C2 H22 SING N N 61 NQY C20 H23 SING N N 62 NQY C20 H24 SING N N 63 NQY C20 H25 SING N N 64 NQY C22 H26 SING N N 65 NQY C23 H27 SING N N 66 NQY C23 H28 SING N N 67 NQY C24 H29 SING N N 68 NQY C24 H30 SING N N 69 NQY C25 H31 SING N N 70 NQY C25 H32 SING N N 71 NQY C26 H33 SING N N 72 NQY C26 H34 SING N N 73 # # 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 NQY SMILES ACDLabs 12.01 "c2c1N(C(=O)C5CCCCN5c1nc(c2)Nc4c(cc(C(NC3CCN(CC3)C)=O)cc4)OC)C" NQY InChI InChI 1.03 "InChI=1S/C26H34N6O3/c1-30-14-11-18(12-15-30)27-25(33)17-7-8-19(22(16-17)35-3)28-23-10-9-20-24(29-23)32-13-5-4-6-21(32)26(34)31(20)2/h7-10,16,18,21H,4-6,11-15H2,1-3H3,(H,27,33)(H,28,29)/t21-/m1/s1" NQY InChIKey InChI 1.03 AVGGLPRMVXANOV-OAQYLSRUSA-N NQY SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1Nc2ccc3N(C)C(=O)[C@H]4CCCCN4c3n2)C(=O)NC5CCN(C)CC5" NQY SMILES CACTVS 3.385 "COc1cc(ccc1Nc2ccc3N(C)C(=O)[CH]4CCCCN4c3n2)C(=O)NC5CCN(C)CC5" NQY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCC(CC1)NC(=O)c2ccc(c(c2)OC)Nc3ccc4c(n3)N5CCCC[C@@H]5C(=O)N4C" NQY SMILES "OpenEye OEToolkits" 2.0.7 "CN1CCC(CC1)NC(=O)c2ccc(c(c2)OC)Nc3ccc4c(n3)N5CCCCC5C(=O)N4C" # # 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 NQY "SYSTEMATIC NAME" ACDLabs 12.01 "3-methoxy-4-{[(6aR)-5-methyl-6-oxo-6,6a,7,8,9,10-hexahydro-5H-dipyrido[1,2-a:3',2'-e]pyrazin-2-yl]amino}-N-(1-methylpiperidin-4-yl)benzamide" NQY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-methoxy-4-[[(10~{R})-8-methyl-9-oxidanylidene-1,3,8-triazatricyclo[8.4.0.0^{2,7}]tetradeca-2(7),3,5-trien-4-yl]amino]-~{N}-(1-methylpiperidin-4-yl)benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NQY "Create component" 2019-05-24 RCSB NQY "Initial release" 2020-05-27 RCSB ##