data_HXQ # _chem_comp.id HXQ _chem_comp.name "4-[ethyl(methyl)amino]-2-[methyl-(1-methylpiperidin-4-yl)amino]-~{N}-(1,3,5-trimethylpyrazol-4-yl)quinazoline-6-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H36 N8 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-02 _chem_comp.pdbx_modified_date 2020-05-01 _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 500.660 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HXQ _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 6QDH _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 HXQ C21 C1 C 0 1 N N N 1.515 44.751 58.916 -6.590 2.054 -2.080 C21 HXQ 1 HXQ C22 C2 C 0 1 N N N 3.529 44.764 60.327 -6.615 0.461 -0.257 C22 HXQ 2 HXQ C23 C3 C 0 1 N N N 3.005 45.891 61.190 -6.359 -1.003 0.106 C23 HXQ 3 HXQ C12 C4 C 0 1 Y N N 8.617 52.247 63.380 3.336 1.406 -1.642 C12 HXQ 4 HXQ C13 C5 C 0 1 N N N 9.606 51.736 62.365 2.401 1.054 -2.770 C13 HXQ 5 HXQ C14 C6 C 0 1 N N N 8.043 50.226 64.948 2.820 3.867 -1.505 C14 HXQ 6 HXQ C16 C7 C 0 1 N N N 6.356 54.929 65.066 5.882 0.729 0.941 C16 HXQ 7 HXQ C17 C8 C 0 1 N N N 1.299 48.284 61.870 -4.728 0.446 1.722 C17 HXQ 8 HXQ C19 C9 C 0 1 N N N 2.208 47.093 59.229 -4.486 -1.023 -1.544 C19 HXQ 9 HXQ C1 C10 C 0 1 N N N 6.795 48.689 59.085 -0.161 2.344 2.225 C1 HXQ 10 HXQ N1 N1 N 0 1 Y N N 4.580 49.266 60.526 -1.989 0.174 1.627 N1 HXQ 11 HXQ C2 C11 C 0 1 N N N 7.526 51.083 59.308 -0.292 0.624 3.924 C2 HXQ 12 HXQ C3 C12 C 0 1 Y N N 5.500 50.230 60.443 -0.666 0.122 1.663 C3 HXQ 13 HXQ C4 C13 C 0 1 Y N N 3.424 49.415 61.221 -2.691 -0.592 0.797 C4 HXQ 14 HXQ C5 C14 C 0 1 Y N N 4.065 51.582 61.926 -0.793 -1.574 -0.078 C5 HXQ 15 HXQ C6 C15 C 0 1 Y N N 3.881 52.816 62.575 -0.161 -2.470 -0.950 C6 HXQ 16 HXQ C7 C16 C 0 1 Y N N 4.864 53.856 62.455 1.200 -2.562 -0.952 C7 HXQ 17 HXQ O1 O1 O 0 1 N N N 6.249 55.995 62.218 4.010 -3.214 -0.668 O1 HXQ 18 HXQ S S1 S 0 1 N N N 7.129 55.071 61.731 3.727 -1.928 -0.134 S HXQ 19 HXQ O O2 O 0 1 N N N 7.668 55.311 60.420 4.192 -1.495 1.137 O HXQ 20 HXQ N3 N2 N 0 1 N N N 8.304 54.686 62.740 4.292 -0.830 -1.237 N3 HXQ 21 HXQ C11 C17 C 0 1 Y N N 8.065 53.618 63.520 4.161 0.550 -0.987 C11 HXQ 22 HXQ C15 C18 C 0 1 Y N N 7.121 53.709 64.652 4.859 1.283 -0.017 C15 HXQ 23 HXQ N5 N3 N 0 1 Y N N 7.115 52.455 65.176 4.471 2.531 -0.085 N5 HXQ 24 HXQ N4 N4 N 0 1 Y N N 8.000 51.620 64.410 3.512 2.640 -1.100 N4 HXQ 25 HXQ C8 C19 C 0 1 Y N N 6.068 53.778 61.721 1.972 -1.778 -0.100 C8 HXQ 26 HXQ C9 C20 C 0 1 Y N N 6.267 52.560 61.063 1.388 -0.896 0.762 C9 HXQ 27 HXQ C10 C21 C 0 1 Y N N 5.313 51.499 61.146 -0.005 -0.777 0.789 C10 HXQ 28 HXQ N N5 N 0 1 N N N 6.598 50.017 59.650 0.050 0.922 2.527 N HXQ 29 HXQ C C22 C 0 1 N N N 5.901 48.580 57.881 0.434 2.668 0.853 C HXQ 30 HXQ N2 N6 N 0 1 Y N N 3.157 50.535 61.927 -2.128 -1.446 -0.037 N2 HXQ 31 HXQ N6 N7 N 0 1 N N N 2.578 48.326 61.206 -4.071 -0.491 0.808 N6 HXQ 32 HXQ C18 C23 C 0 1 N N N 3.119 47.211 60.415 -4.874 -1.321 -0.093 C18 HXQ 33 HXQ N7 N8 N 0 1 N N N 2.953 44.867 58.963 -6.229 0.695 -1.655 N7 HXQ 34 HXQ C20 C24 C 0 1 N N N 3.077 46.188 58.348 -4.797 0.442 -1.860 C20 HXQ 35 HXQ H1 H1 H 0 1 N N N 1.210 43.787 59.350 -6.077 2.780 -1.450 H1 HXQ 36 HXQ H2 H2 H 0 1 N N N 1.062 45.572 59.492 -6.293 2.200 -3.119 H2 HXQ 37 HXQ H3 H3 H 0 1 N N N 1.177 44.806 57.871 -7.668 2.189 -1.988 H3 HXQ 38 HXQ H4 H4 H 0 1 N N N 3.243 43.800 60.772 -7.674 0.686 -0.130 H4 HXQ 39 HXQ H5 H5 H 0 1 N N N 4.625 44.830 60.267 -6.026 1.105 0.395 H5 HXQ 40 HXQ H6 H6 H 0 1 N N N 1.951 45.702 61.443 -6.630 -1.173 1.148 H6 HXQ 41 HXQ H7 H7 H 0 1 N N N 3.598 45.954 62.114 -6.958 -1.648 -0.536 H7 HXQ 42 HXQ H8 H8 H 0 1 N N N 10.628 51.868 62.750 1.430 0.771 -2.362 H8 HXQ 43 HXQ H9 H9 H 0 1 N N N 9.420 50.668 62.177 2.282 1.916 -3.427 H9 HXQ 44 HXQ H10 H10 H 0 1 N N N 9.492 52.299 61.427 2.813 0.219 -3.337 H10 HXQ 45 HXQ H11 H11 H 0 1 N N N 7.379 50.149 65.822 1.905 3.977 -0.924 H11 HXQ 46 HXQ H12 H12 H 0 1 N N N 7.709 49.523 64.171 3.469 4.725 -1.328 H12 HXQ 47 HXQ H13 H13 H 0 1 N N N 9.073 49.980 65.247 2.573 3.811 -2.565 H13 HXQ 48 HXQ H14 H14 H 0 1 N N N 5.719 54.687 65.929 6.864 0.733 0.467 H14 HXQ 49 HXQ H15 H15 H 0 1 N N N 7.061 55.727 65.343 5.909 1.344 1.839 H15 HXQ 50 HXQ H16 H16 H 0 1 N N N 5.727 55.269 64.230 5.613 -0.293 1.208 H16 HXQ 51 HXQ H17 H17 H 0 1 N N N 1.125 49.236 62.392 -4.750 1.438 1.271 H17 HXQ 52 HXQ H18 H18 H 0 1 N N N 0.505 48.123 61.126 -5.748 0.112 1.914 H18 HXQ 53 HXQ H19 H19 H 0 1 N N N 1.291 47.460 62.599 -4.177 0.486 2.661 H19 HXQ 54 HXQ H20 H20 H 0 1 N N N 2.017 48.068 58.757 -3.421 -1.206 -1.681 H20 HXQ 55 HXQ H21 H21 H 0 1 N N N 1.251 46.618 59.490 -5.056 -1.668 -2.213 H21 HXQ 56 HXQ H22 H22 H 0 1 N N N 6.526 47.921 59.825 -1.230 2.559 2.218 H22 HXQ 57 HXQ H23 H23 H 0 1 N N N 7.846 48.558 58.787 0.327 2.953 2.986 H23 HXQ 58 HXQ H24 H24 H 0 1 N N N 7.227 52.009 59.821 -1.359 0.786 4.080 H24 HXQ 59 HXQ H25 H25 H 0 1 N N N 8.541 50.801 59.624 -0.045 -0.414 4.146 H25 HXQ 60 HXQ H26 H26 H 0 1 N N N 7.513 51.246 58.220 0.275 1.281 4.585 H26 HXQ 61 HXQ H27 H27 H 0 1 N N N 2.994 52.983 63.168 -0.748 -3.084 -1.616 H27 HXQ 62 HXQ H28 H28 H 0 1 N N N 4.664 54.782 62.973 1.685 -3.253 -1.624 H28 HXQ 63 HXQ H29 H29 H 0 1 N N N 9.125 54.497 62.201 4.713 -1.136 -2.056 H29 HXQ 64 HXQ H30 H30 H 0 1 N N N 7.164 52.418 60.478 1.998 -0.294 1.420 H30 HXQ 65 HXQ H31 H31 H 0 1 N N N 6.021 47.587 57.423 1.502 2.452 0.860 H31 HXQ 66 HXQ H32 H32 H 0 1 N N N 4.854 48.718 58.188 -0.055 2.058 0.092 H32 HXQ 67 HXQ H33 H33 H 0 1 N N N 6.174 49.356 57.150 0.277 3.723 0.629 H33 HXQ 68 HXQ H34 H34 H 0 1 N N N 4.158 47.395 60.106 -4.694 -2.374 0.123 H34 HXQ 69 HXQ H36 H36 H 0 1 N N N 4.124 46.525 58.355 -4.217 1.087 -1.200 H36 HXQ 70 HXQ H37 H37 H 0 1 N N N 2.703 46.174 57.314 -4.536 0.654 -2.896 H37 HXQ 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 HXQ C C1 SING N N 1 HXQ C20 N7 SING N N 2 HXQ C20 C19 SING N N 3 HXQ C21 N7 SING N N 4 HXQ N7 C22 SING N N 5 HXQ C1 N SING N N 6 HXQ C19 C18 SING N N 7 HXQ C2 N SING N N 8 HXQ N C3 SING N N 9 HXQ C22 C23 SING N N 10 HXQ C18 C23 SING N N 11 HXQ C18 N6 SING N N 12 HXQ O S DOUB N N 13 HXQ C3 N1 DOUB Y N 14 HXQ C3 C10 SING Y N 15 HXQ N1 C4 SING Y N 16 HXQ C9 C10 DOUB Y N 17 HXQ C9 C8 SING Y N 18 HXQ C10 C5 SING Y N 19 HXQ N6 C4 SING N N 20 HXQ N6 C17 SING N N 21 HXQ C4 N2 DOUB Y N 22 HXQ C8 S SING N N 23 HXQ C8 C7 DOUB Y N 24 HXQ S O1 DOUB N N 25 HXQ S N3 SING N N 26 HXQ C5 N2 SING Y N 27 HXQ C5 C6 DOUB Y N 28 HXQ C13 C12 SING N N 29 HXQ C7 C6 SING Y N 30 HXQ N3 C11 SING N N 31 HXQ C12 C11 DOUB Y N 32 HXQ C12 N4 SING Y N 33 HXQ C11 C15 SING Y N 34 HXQ N4 C14 SING N N 35 HXQ N4 N5 SING Y N 36 HXQ C15 C16 SING N N 37 HXQ C15 N5 DOUB Y N 38 HXQ C21 H1 SING N N 39 HXQ C21 H2 SING N N 40 HXQ C21 H3 SING N N 41 HXQ C22 H4 SING N N 42 HXQ C22 H5 SING N N 43 HXQ C23 H6 SING N N 44 HXQ C23 H7 SING N N 45 HXQ C13 H8 SING N N 46 HXQ C13 H9 SING N N 47 HXQ C13 H10 SING N N 48 HXQ C14 H11 SING N N 49 HXQ C14 H12 SING N N 50 HXQ C14 H13 SING N N 51 HXQ C16 H14 SING N N 52 HXQ C16 H15 SING N N 53 HXQ C16 H16 SING N N 54 HXQ C17 H17 SING N N 55 HXQ C17 H18 SING N N 56 HXQ C17 H19 SING N N 57 HXQ C19 H20 SING N N 58 HXQ C19 H21 SING N N 59 HXQ C1 H22 SING N N 60 HXQ C1 H23 SING N N 61 HXQ C2 H24 SING N N 62 HXQ C2 H25 SING N N 63 HXQ C2 H26 SING N N 64 HXQ C6 H27 SING N N 65 HXQ C7 H28 SING N N 66 HXQ N3 H29 SING N N 67 HXQ C9 H30 SING N N 68 HXQ C H31 SING N N 69 HXQ C H32 SING N N 70 HXQ C H33 SING N N 71 HXQ C18 H34 SING N N 72 HXQ C20 H36 SING N N 73 HXQ C20 H37 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 HXQ InChI InChI 1.03 "InChI=1S/C24H36N8O2S/c1-8-30(5)23-20-15-19(35(33,34)28-22-16(2)27-32(7)17(22)3)9-10-21(20)25-24(26-23)31(6)18-11-13-29(4)14-12-18/h9-10,15,18,28H,8,11-14H2,1-7H3" HXQ InChIKey InChI 1.03 FKMXYCIDOKESEP-UHFFFAOYSA-N HXQ SMILES_CANONICAL CACTVS 3.385 "CCN(C)c1nc(nc2ccc(cc12)[S](=O)(=O)Nc3c(C)nn(C)c3C)N(C)C4CCN(C)CC4" HXQ SMILES CACTVS 3.385 "CCN(C)c1nc(nc2ccc(cc12)[S](=O)(=O)Nc3c(C)nn(C)c3C)N(C)C4CCN(C)CC4" HXQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN(C)c1c2cc(ccc2nc(n1)N(C)C3CCN(CC3)C)S(=O)(=O)Nc4c(nn(c4C)C)C" HXQ SMILES "OpenEye OEToolkits" 2.0.6 "CCN(C)c1c2cc(ccc2nc(n1)N(C)C3CCN(CC3)C)S(=O)(=O)Nc4c(nn(c4C)C)C" # _pdbx_chem_comp_identifier.comp_id HXQ _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 "4-[ethyl(methyl)amino]-2-[methyl-(1-methylpiperidin-4-yl)amino]-~{N}-(1,3,5-trimethylpyrazol-4-yl)quinazoline-6-sulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HXQ "Create component" 2019-01-02 EBI HXQ "Initial release" 2020-05-06 RCSB ##