data_NQP # _chem_comp.id NQP _chem_comp.name "4-{[(3R)-1-(but-3-en-1-yl)-3-methyl-4-(oxan-4-yl)-2-oxo-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H42 N6 O4" _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 562.703 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NQP _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 6P3A _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 NQP C4 C1 C 0 1 N N N -50.556 -14.275 1.843 8.161 -0.117 -0.078 C4 NQP 1 NQP C14 C2 C 0 1 N N N -54.889 -2.973 -4.121 -4.573 -1.028 -0.283 C14 NQP 2 NQP C5 C3 C 0 1 N N N -50.731 -15.354 2.539 8.563 -1.135 -0.797 C5 NQP 3 NQP C6 C4 C 0 1 Y N N -52.416 -11.019 -1.032 3.735 -0.226 1.176 C6 NQP 4 NQP C11 C5 C 0 1 Y N N -53.876 -6.332 -2.763 -1.006 -1.147 0.874 C11 NQP 5 NQP C7 C6 C 0 1 Y N N -52.586 -10.398 0.202 3.984 -1.562 1.449 C7 NQP 6 NQP C8 C7 C 0 1 Y N N -53.341 -9.255 0.284 2.940 -2.467 1.320 C8 NQP 7 NQP C9 C8 C 0 1 Y N N -53.889 -8.718 -0.910 1.691 -2.007 0.925 C9 NQP 8 NQP C10 C9 C 0 1 Y N N -54.705 -6.448 -1.648 -0.648 -2.444 0.524 C10 NQP 9 NQP C12 C10 C 0 1 Y N N -53.944 -5.199 -3.545 -2.277 -0.685 0.614 C12 NQP 10 NQP C13 C11 C 0 1 Y N N -54.844 -4.185 -3.245 -3.211 -1.521 -0.004 C13 NQP 11 NQP N1 N1 N 0 1 N N N -51.643 -12.200 -1.170 4.756 0.730 1.297 N1 NQP 12 NQP N2 N2 N 0 1 N N N -54.669 -7.589 -0.818 0.637 -2.908 0.794 N2 NQP 13 NQP C3 C12 C 0 1 N N N -51.392 -13.833 0.684 6.714 0.300 -0.105 C3 NQP 14 NQP N3 N3 N 0 1 N N N -55.956 -2.172 -4.000 -4.918 0.230 0.059 N3 NQP 15 NQP C1 C13 C 0 1 N N N -51.631 -12.922 -2.329 4.409 2.034 1.388 C1 NQP 16 NQP C15 C14 C 0 1 N N N -56.352 -1.235 -5.054 -6.270 0.720 -0.218 C15 NQP 17 NQP C16 C15 C 0 1 N N N -56.129 0.206 -4.620 -6.247 2.246 -0.336 C16 NQP 18 NQP C17 C16 C 0 1 N N N -56.588 1.160 -5.707 -7.672 2.757 -0.565 C17 NQP 19 NQP C18 C17 C 0 1 N N N -58.423 1.892 -7.083 -9.867 2.936 0.441 C18 NQP 20 NQP C19 C18 C 0 1 N N N -58.215 -0.436 -6.509 -8.601 0.884 0.661 C19 NQP 21 NQP C2 C19 C 0 1 N N N -50.785 -12.649 -0.046 6.163 0.325 1.323 C2 NQP 22 NQP C20 C20 C 0 1 N N N -57.807 -1.441 -5.448 -7.204 0.318 0.927 C20 NQP 23 NQP C21 C21 C 0 1 Y N N -55.677 -4.311 -2.136 -2.853 -2.826 -0.357 C21 NQP 24 NQP C22 C22 C 0 1 Y N N -55.617 -5.431 -1.336 -1.576 -3.282 -0.099 C22 NQP 25 NQP C23 C23 C 0 1 N N N -57.405 -4.635 0.041 -2.223 -5.351 -1.076 C23 NQP 26 NQP C24 C24 C 0 1 Y N N -53.021 -10.440 -2.178 2.456 0.173 0.784 C24 NQP 27 NQP C25 C25 C 0 1 N N N -53.121 -10.481 -4.764 2.476 1.807 -0.915 C25 NQP 28 NQP C26 C26 C 0 1 N N N -54.571 -10.104 -5.047 3.899 1.363 -1.266 C26 NQP 29 NQP C27 C27 C 0 1 N N N -54.705 -9.590 -6.459 4.147 1.604 -2.757 C27 NQP 30 NQP C28 C28 C 0 1 N N N -52.459 -8.897 -6.553 1.823 1.302 -3.270 C28 NQP 31 NQP C29 C29 C 0 1 N N N -52.170 -9.355 -5.145 1.482 1.049 -1.799 C29 NQP 32 NQP C30 C30 C 0 1 N N R -52.598 -12.509 -3.418 2.950 2.411 1.377 C30 NQP 33 NQP C31 C31 C 0 1 N N N -53.894 -13.284 -3.285 2.801 3.849 0.876 C31 NQP 34 NQP N4 N4 N 0 1 N N N -58.000 0.941 -6.046 -8.526 2.347 0.558 N4 NQP 35 NQP N5 N5 N 0 1 Y N N -53.767 -9.321 -2.086 1.485 -0.723 0.671 N5 NQP 36 NQP N6 N6 N 0 1 N N N -52.895 -11.069 -3.411 2.203 1.510 0.498 N6 NQP 37 NQP O1 O1 O 0 1 N N N -50.915 -13.908 -2.467 5.264 2.890 1.480 O1 NQP 38 NQP O2 O2 O 0 1 N N N -53.980 -2.734 -4.915 -5.385 -1.755 -0.821 O2 NQP 39 NQP O3 O3 O 0 1 N N N -56.412 -5.617 -0.239 -1.224 -4.550 -0.442 O3 NQP 40 NQP O4 O4 O 0 1 N N N -53.820 -8.499 -6.692 3.171 0.894 -3.522 O4 NQP 41 NQP H1 H1 H 0 1 N N N -49.732 -13.637 2.125 8.867 0.421 0.538 H1 NQP 42 NQP H2 H2 H 0 1 N N N -50.067 -15.581 3.360 7.858 -1.673 -1.413 H2 NQP 43 NQP H3 H3 H 0 1 N N N -51.541 -16.027 2.298 9.600 -1.437 -0.775 H3 NQP 44 NQP H4 H4 H 0 1 N N N -53.186 -7.124 -3.012 -0.286 -0.501 1.356 H4 NQP 45 NQP H5 H5 H 0 1 N N N -52.127 -10.812 1.088 4.966 -1.891 1.755 H5 NQP 46 NQP H6 H6 H 0 1 N N N -53.514 -8.775 1.236 3.097 -3.516 1.523 H6 NQP 47 NQP H7 H7 H 0 1 N N N -53.291 -5.099 -4.399 -2.552 0.322 0.888 H7 NQP 48 NQP H8 H8 H 0 1 N N N -55.306 -7.574 -0.047 0.799 -3.860 0.891 H8 NQP 49 NQP H9 H9 H 0 1 N N N -52.388 -13.547 1.055 6.630 1.295 -0.544 H9 NQP 50 NQP H10 H10 H 0 1 N N N -51.490 -14.671 -0.022 6.142 -0.410 -0.702 H10 NQP 51 NQP H11 H11 H 0 1 N N N -56.500 -2.215 -3.162 -4.270 0.811 0.488 H11 NQP 52 NQP H12 H12 H 0 1 N N N -55.731 -1.421 -5.942 -6.630 0.288 -1.152 H12 NQP 53 NQP H13 H13 H 0 1 N N N -55.058 0.365 -4.426 -5.850 2.676 0.583 H13 NQP 54 NQP H14 H14 H 0 1 N N N -56.701 0.401 -3.701 -5.617 2.537 -1.176 H14 NQP 55 NQP H15 H15 H 0 1 N N N -55.975 1.001 -6.606 -7.661 3.844 -0.635 H15 NQP 56 NQP H16 H16 H 0 1 N N N -56.460 2.194 -5.354 -8.064 2.337 -1.491 H16 NQP 57 NQP H17 H17 H 0 1 N N N -58.258 2.920 -6.728 -10.455 2.678 1.322 H17 NQP 58 NQP H18 H18 H 0 1 N N N -57.836 1.722 -7.998 -9.782 4.020 0.366 H18 NQP 59 NQP H19 H19 H 0 1 N N N -59.491 1.746 -7.300 -10.358 2.547 -0.450 H19 NQP 60 NQP H20 H20 H 0 1 N N N -59.281 -0.574 -6.743 -8.989 0.473 -0.271 H20 NQP 61 NQP H21 H21 H 0 1 N N N -57.616 -0.608 -7.415 -9.265 0.612 1.482 H21 NQP 62 NQP H22 H22 H 0 1 N N N -49.801 -12.941 -0.443 6.735 1.035 1.920 H22 NQP 63 NQP H23 H23 H 0 1 N N N -50.662 -11.817 0.663 6.247 -0.670 1.761 H23 NQP 64 NQP H24 H24 H 0 1 N N N -58.445 -1.311 -4.561 -7.258 -0.769 0.988 H24 NQP 65 NQP H25 H25 H 0 1 N N N -57.934 -2.459 -5.845 -6.822 0.718 1.866 H25 NQP 66 NQP H26 H26 H 0 1 N N N -56.377 -3.523 -1.901 -3.572 -3.474 -0.835 H26 NQP 67 NQP H27 H27 H 0 1 N N N -57.960 -4.921 0.947 -1.813 -6.337 -1.295 H27 NQP 68 NQP H28 H28 H 0 1 N N N -56.922 -3.660 0.200 -3.081 -5.455 -0.412 H28 NQP 69 NQP H29 H29 H 0 1 N N N -58.101 -4.565 -0.808 -2.537 -4.873 -2.004 H29 NQP 70 NQP H30 H30 H 0 1 N N N -52.897 -11.292 -5.472 2.375 2.878 -1.088 H30 NQP 71 NQP H31 H31 H 0 1 N N N -54.888 -9.321 -4.343 4.616 1.939 -0.680 H31 NQP 72 NQP H32 H32 H 0 1 N N N -55.209 -10.991 -4.920 4.016 0.303 -1.043 H32 NQP 73 NQP H33 H33 H 0 1 N N N -55.740 -9.255 -6.623 4.071 2.670 -2.971 H33 NQP 74 NQP H34 H34 H 0 1 N N N -54.467 -10.402 -7.161 5.144 1.251 -3.022 H34 NQP 75 NQP H35 H35 H 0 1 N N N -52.253 -9.723 -7.249 1.145 0.730 -3.904 H35 NQP 76 NQP H36 H36 H 0 1 N N N -51.808 -8.043 -6.794 1.717 2.364 -3.490 H36 NQP 77 NQP H37 H37 H 0 1 N N N -51.133 -9.717 -5.084 1.548 -0.019 -1.588 H37 NQP 78 NQP H38 H38 H 0 1 N N N -52.306 -8.512 -4.452 0.470 1.399 -1.594 H38 NQP 79 NQP H39 H39 H 0 1 N N N -52.147 -12.768 -4.387 2.554 2.339 2.390 H39 NQP 80 NQP H40 H40 H 0 1 N N N -53.679 -14.363 -3.290 1.744 4.087 0.765 H40 NQP 81 NQP H41 H41 H 0 1 N N N -54.388 -13.013 -2.340 3.255 4.533 1.593 H41 NQP 82 NQP H42 H42 H 0 1 N N N -54.556 -13.039 -4.129 3.300 3.951 -0.088 H42 NQP 83 # # 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 NQP C18 N4 SING N N 1 NQP O4 C28 SING N N 2 NQP O4 C27 SING N N 3 NQP C28 C29 SING N N 4 NQP C19 N4 SING N N 5 NQP C19 C20 SING N N 6 NQP C27 C26 SING N N 7 NQP N4 C17 SING N N 8 NQP C17 C16 SING N N 9 NQP C20 C15 SING N N 10 NQP C29 C25 SING N N 11 NQP C15 C16 SING N N 12 NQP C15 N3 SING N N 13 NQP C26 C25 SING N N 14 NQP O2 C14 DOUB N N 15 NQP C25 N6 SING N N 16 NQP C14 N3 SING N N 17 NQP C14 C13 SING N N 18 NQP C12 C13 DOUB Y N 19 NQP C12 C11 SING Y N 20 NQP C30 N6 SING N N 21 NQP C30 C31 SING N N 22 NQP C30 C1 SING N N 23 NQP N6 C24 SING N N 24 NQP C13 C21 SING Y N 25 NQP C11 C10 DOUB Y N 26 NQP O1 C1 DOUB N N 27 NQP C1 N1 SING N N 28 NQP C24 N5 DOUB Y N 29 NQP C24 C6 SING Y N 30 NQP C21 C22 DOUB Y N 31 NQP N5 C9 SING Y N 32 NQP C10 C22 SING Y N 33 NQP C10 N2 SING N N 34 NQP C22 O3 SING N N 35 NQP N1 C6 SING N N 36 NQP N1 C2 SING N N 37 NQP C6 C7 DOUB Y N 38 NQP C9 N2 SING N N 39 NQP C9 C8 DOUB Y N 40 NQP O3 C23 SING N N 41 NQP C2 C3 SING N N 42 NQP C7 C8 SING Y N 43 NQP C3 C4 SING N N 44 NQP C4 C5 DOUB N N 45 NQP C4 H1 SING N N 46 NQP C5 H2 SING N N 47 NQP C5 H3 SING N N 48 NQP C11 H4 SING N N 49 NQP C7 H5 SING N N 50 NQP C8 H6 SING N N 51 NQP C12 H7 SING N N 52 NQP N2 H8 SING N N 53 NQP C3 H9 SING N N 54 NQP C3 H10 SING N N 55 NQP N3 H11 SING N N 56 NQP C15 H12 SING N N 57 NQP C16 H13 SING N N 58 NQP C16 H14 SING N N 59 NQP C17 H15 SING N N 60 NQP C17 H16 SING N N 61 NQP C18 H17 SING N N 62 NQP C18 H18 SING N N 63 NQP C18 H19 SING N N 64 NQP C19 H20 SING N N 65 NQP C19 H21 SING N N 66 NQP C2 H22 SING N N 67 NQP C2 H23 SING N N 68 NQP C20 H24 SING N N 69 NQP C20 H25 SING N N 70 NQP C21 H26 SING N N 71 NQP C23 H27 SING N N 72 NQP C23 H28 SING N N 73 NQP C23 H29 SING N N 74 NQP C25 H30 SING N N 75 NQP C26 H31 SING N N 76 NQP C26 H32 SING N N 77 NQP C27 H33 SING N N 78 NQP C27 H34 SING N N 79 NQP C28 H35 SING N N 80 NQP C28 H36 SING N N 81 NQP C29 H37 SING N N 82 NQP C29 H38 SING N N 83 NQP C30 H39 SING N N 84 NQP C31 H40 SING N N 85 NQP C31 H41 SING N N 86 NQP C31 H42 SING N N 87 # # 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 NQP SMILES ACDLabs 12.01 "[C@H](=C)CCN5c3ccc(Nc2ccc(C(NC1CCN(C)CC1)=O)cc2OC)nc3N(C4CCOCC4)C(C5=O)C" NQP InChI InChI 1.03 "InChI=1S/C31H42N6O4/c1-5-6-15-36-26-9-10-28(34-29(26)37(21(2)31(36)39)24-13-18-41-19-14-24)33-25-8-7-22(20-27(25)40-4)30(38)32-23-11-16-35(3)17-12-23/h5,7-10,20-21,23-24H,1,6,11-19H2,2-4H3,(H,32,38)(H,33,34)/t21-/m1/s1" NQP InChIKey InChI 1.03 YEZKKIMJJAQTOO-OAQYLSRUSA-N NQP SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1Nc2ccc3N(CCC=C)C(=O)[C@@H](C)N(C4CCOCC4)c3n2)C(=O)NC5CCN(C)CC5" NQP SMILES CACTVS 3.385 "COc1cc(ccc1Nc2ccc3N(CCC=C)C(=O)[CH](C)N(C4CCOCC4)c3n2)C(=O)NC5CCN(C)CC5" NQP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1C(=O)N(c2ccc(nc2N1C3CCOCC3)Nc4ccc(cc4OC)C(=O)NC5CCN(CC5)C)CCC=C" NQP SMILES "OpenEye OEToolkits" 2.0.7 "CC1C(=O)N(c2ccc(nc2N1C3CCOCC3)Nc4ccc(cc4OC)C(=O)NC5CCN(CC5)C)CCC=C" # # 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 NQP "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[(3R)-1-(but-3-en-1-yl)-3-methyl-4-(oxan-4-yl)-2-oxo-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide" NQP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[[(3~{R})-1-but-3-enyl-3-methyl-4-(oxan-4-yl)-2-oxidanylidene-3~{H}-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-~{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 NQP "Create component" 2019-05-24 RCSB NQP "Initial release" 2020-05-27 RCSB ##