data_QX1 # _chem_comp.id QX1 _chem_comp.name "3-(3,4-dimethoxyphenyl)-N~5~-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H30 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-10 _chem_comp.pdbx_modified_date 2020-02-21 _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 458.555 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QX1 _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 6VHG _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 QX1 C2 C1 C 0 1 Y N N 0.932 143.383 151.806 0.023 1.650 -0.245 C2 QX1 1 QX1 C12 C2 C 0 1 Y N N 0.929 145.989 151.760 -2.535 1.418 -0.377 C12 QX1 2 QX1 C13 C3 C 0 1 Y N N 1.865 139.314 151.287 4.154 0.899 -0.008 C13 QX1 3 QX1 C14 C4 C 0 1 Y N N 1.506 138.684 150.096 4.804 0.258 -1.062 C14 QX1 4 QX1 C15 C5 C 0 1 Y N N 1.783 137.322 149.905 6.157 -0.002 -0.979 C15 QX1 5 QX1 C16 C6 C 0 1 Y N N 2.402 136.567 150.912 6.868 0.371 0.147 C16 QX1 6 QX1 C17 C7 C 0 1 Y N N 2.749 137.192 152.099 6.228 1.007 1.196 C17 QX1 7 QX1 C18 C8 C 0 1 Y N N 2.464 138.553 152.280 4.877 1.278 1.122 C18 QX1 8 QX1 C19 C9 C 0 1 Y N N 2.226 146.130 151.277 -3.584 1.739 0.484 C19 QX1 9 QX1 C20 C10 C 0 1 Y N N 2.790 147.387 151.047 -4.765 1.021 0.428 C20 QX1 10 QX1 C21 C11 C 0 1 Y N N 2.043 148.547 151.341 -4.905 -0.020 -0.486 C21 QX1 11 QX1 C22 C12 C 0 1 Y N N 0.728 148.415 151.836 -3.862 -0.338 -1.342 C22 QX1 12 QX1 C23 C13 C 0 1 Y N N 0.183 147.149 152.055 -2.683 0.379 -1.295 C23 QX1 13 QX1 C26 C14 C 0 1 N N N 4.719 146.420 149.748 -5.577 2.410 2.180 C26 QX1 14 QX1 C27 C15 C 0 1 N N N 2.214 150.997 151.797 -6.142 -1.780 -1.501 C27 QX1 15 QX1 C28 C16 C 0 1 N N N 5.007 142.219 150.937 1.229 -2.284 -0.135 C28 QX1 16 QX1 C29 C17 C 0 1 N N N 5.439 142.281 152.422 1.899 -3.542 -0.695 C29 QX1 17 QX1 C30 C18 C 0 1 N N N 6.719 143.150 152.513 0.897 -4.698 -0.680 C30 QX1 18 QX1 N1 N1 N 0 1 Y N N 0.104 142.441 152.195 0.889 2.710 -0.214 N1 QX1 19 QX1 N3 N2 N 0 1 Y N N 2.240 143.031 151.317 0.473 0.389 -0.206 N3 QX1 20 QX1 C4 C19 C 0 1 Y N N 2.592 141.814 151.173 1.765 0.124 -0.132 C4 QX1 21 QX1 C5 C20 C 0 1 Y N N 1.558 140.783 151.516 2.702 1.182 -0.092 C5 QX1 22 QX1 C6 C21 C 0 1 Y N N 0.366 141.158 152.046 2.240 2.489 -0.138 C6 QX1 23 QX1 N7 N3 N 0 1 Y N N -1.023 143.041 152.638 0.132 3.886 -0.273 N7 QX1 24 QX1 C8 C22 C 0 1 Y N N -0.953 144.296 152.522 -1.139 3.579 -0.336 C8 QX1 25 QX1 C9 C23 C 0 1 Y N N 0.380 144.595 151.998 -1.268 2.184 -0.322 C9 QX1 26 QX1 N10 N4 N 0 1 N N N -0.567 140.301 152.387 3.121 3.545 -0.108 N10 QX1 27 QX1 N11 N5 N 0 1 N N N 3.778 141.442 150.775 2.200 -1.188 -0.094 N11 QX1 28 QX1 O24 O1 O 0 1 N N N 4.091 147.488 150.510 -5.790 1.332 1.267 O24 QX1 29 QX1 O25 O2 O 0 1 N N N 2.644 149.806 151.115 -6.067 -0.725 -0.539 O25 QX1 30 QX1 N31 N6 N 0 1 N N N 7.832 142.566 151.697 0.442 -4.936 0.696 N31 QX1 31 QX1 C32 C24 C 0 1 N N N 7.504 142.278 150.269 -0.247 -3.758 1.238 C32 QX1 32 QX1 C33 C25 C 0 1 N N N 6.138 141.560 150.075 0.721 -2.573 1.281 C33 QX1 33 QX1 C34 C26 C 0 1 N N N 9.115 143.286 151.833 -0.415 -6.127 0.769 C34 QX1 34 QX1 H1 H1 H 0 1 N N N 1.013 139.247 149.317 4.250 -0.034 -1.942 H1 QX1 35 QX1 H2 H2 H 0 1 N N N 1.516 136.849 148.971 6.661 -0.498 -1.795 H2 QX1 36 QX1 H3 H3 H 0 1 N N N 2.605 135.516 150.765 7.926 0.165 0.208 H3 QX1 37 QX1 H4 H4 H 0 1 N N N 3.238 136.632 152.883 6.789 1.297 2.073 H4 QX1 38 QX1 H5 H5 H 0 1 N N N 2.718 139.022 153.219 4.380 1.778 1.940 H5 QX1 39 QX1 H6 H6 H 0 1 N N N 2.812 145.245 151.075 -3.475 2.546 1.193 H6 QX1 40 QX1 H7 H7 H 0 1 N N N 0.141 149.297 152.046 -3.974 -1.146 -2.050 H7 QX1 41 QX1 H8 H8 H 0 1 N N N -0.817 147.057 152.453 -1.874 0.131 -1.966 H8 QX1 42 QX1 H9 H9 H 0 1 N N N 5.727 146.734 149.438 -4.730 2.179 2.825 H9 QX1 43 QX1 H10 H10 H 0 1 N N N 4.792 145.518 150.373 -5.369 3.323 1.621 H10 QX1 44 QX1 H11 H11 H 0 1 N N N 4.113 146.200 148.857 -6.470 2.553 2.789 H11 QX1 45 QX1 H12 H12 H 0 1 N N N 2.822 151.851 151.464 -5.362 -2.514 -1.297 H12 QX1 46 QX1 H13 H13 H 0 1 N N N 1.156 151.189 151.567 -7.118 -2.260 -1.438 H13 QX1 47 QX1 H14 H14 H 0 1 N N N 2.335 150.862 152.882 -6.002 -1.370 -2.501 H14 QX1 48 QX1 H15 H15 H 0 1 N N N 4.848 143.245 150.574 0.390 -2.004 -0.772 H15 QX1 49 QX1 H16 H16 H 0 1 N N N 4.638 142.733 153.025 2.225 -3.355 -1.718 H16 QX1 50 QX1 H17 H17 H 0 1 N N N 5.649 141.267 152.792 2.761 -3.799 -0.079 H17 QX1 51 QX1 H18 H18 H 0 1 N N N 7.038 143.209 153.564 0.042 -4.445 -1.307 H18 QX1 52 QX1 H19 H19 H 0 1 N N N 6.494 144.160 152.141 1.376 -5.599 -1.065 H19 QX1 53 QX1 H20 H20 H 0 1 N N N -1.727 145.010 152.763 -1.954 4.286 -0.391 H20 QX1 54 QX1 H21 H21 H 0 1 N N N -1.356 140.795 152.753 4.075 3.379 -0.054 H21 QX1 55 QX1 H22 H22 H 0 1 N N N -0.847 139.776 151.583 2.789 4.456 -0.141 H22 QX1 56 QX1 H23 H23 H 0 1 N N N 3.691 141.286 149.791 3.149 -1.383 -0.039 H23 QX1 57 QX1 H25 H25 H 0 1 N N N 8.296 141.637 149.853 -1.097 -3.509 0.602 H25 QX1 58 QX1 H26 H26 H 0 1 N N N 7.477 143.231 149.720 -0.599 -3.975 2.246 H26 QX1 59 QX1 H27 H27 H 0 1 N N N 5.854 141.615 149.014 1.564 -2.816 1.927 H27 QX1 60 QX1 H28 H28 H 0 1 N N N 6.244 140.506 150.372 0.205 -1.695 1.668 H28 QX1 61 QX1 H29 H29 H 0 1 N N N 9.318 143.477 152.897 0.145 -6.998 0.430 H29 QX1 62 QX1 H30 H30 H 0 1 N N N 9.925 142.674 151.410 -0.738 -6.280 1.798 H30 QX1 63 QX1 H31 H31 H 0 1 N N N 9.058 144.243 151.293 -1.288 -5.986 0.131 H31 QX1 64 # # 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 QX1 C26 O24 SING N N 1 QX1 C15 C14 DOUB Y N 2 QX1 C15 C16 SING Y N 3 QX1 C33 C32 SING N N 4 QX1 C33 C28 SING N N 5 QX1 C14 C13 SING Y N 6 QX1 C32 N31 SING N N 7 QX1 O24 C20 SING N N 8 QX1 N11 C28 SING N N 9 QX1 N11 C4 SING N N 10 QX1 C16 C17 DOUB Y N 11 QX1 C28 C29 SING N N 12 QX1 C20 C19 DOUB Y N 13 QX1 C20 C21 SING Y N 14 QX1 O25 C21 SING N N 15 QX1 O25 C27 SING N N 16 QX1 C4 N3 DOUB Y N 17 QX1 C4 C5 SING Y N 18 QX1 C19 C12 SING Y N 19 QX1 C13 C5 SING N N 20 QX1 C13 C18 DOUB Y N 21 QX1 N3 C2 SING Y N 22 QX1 C21 C22 DOUB Y N 23 QX1 C5 C6 DOUB Y N 24 QX1 N31 C34 SING N N 25 QX1 N31 C30 SING N N 26 QX1 C12 C9 SING N N 27 QX1 C12 C23 DOUB Y N 28 QX1 C2 C9 DOUB Y N 29 QX1 C2 N1 SING Y N 30 QX1 C22 C23 SING Y N 31 QX1 C9 C8 SING Y N 32 QX1 C6 N1 SING Y N 33 QX1 C6 N10 SING N N 34 QX1 C17 C18 SING Y N 35 QX1 N1 N7 SING Y N 36 QX1 C29 C30 SING N N 37 QX1 C8 N7 DOUB Y N 38 QX1 C14 H1 SING N N 39 QX1 C15 H2 SING N N 40 QX1 C16 H3 SING N N 41 QX1 C17 H4 SING N N 42 QX1 C18 H5 SING N N 43 QX1 C19 H6 SING N N 44 QX1 C22 H7 SING N N 45 QX1 C23 H8 SING N N 46 QX1 C26 H9 SING N N 47 QX1 C26 H10 SING N N 48 QX1 C26 H11 SING N N 49 QX1 C27 H12 SING N N 50 QX1 C27 H13 SING N N 51 QX1 C27 H14 SING N N 52 QX1 C28 H15 SING N N 53 QX1 C29 H16 SING N N 54 QX1 C29 H17 SING N N 55 QX1 C30 H18 SING N N 56 QX1 C30 H19 SING N N 57 QX1 C8 H20 SING N N 58 QX1 N10 H21 SING N N 59 QX1 N10 H22 SING N N 60 QX1 N11 H23 SING N N 61 QX1 C32 H25 SING N N 62 QX1 C32 H26 SING N N 63 QX1 C33 H27 SING N N 64 QX1 C33 H28 SING N N 65 QX1 C34 H29 SING N N 66 QX1 C34 H30 SING N N 67 QX1 C34 H31 SING N N 68 # # 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 QX1 SMILES ACDLabs 12.01 "c24c(c1ccc(c(c1)OC)OC)cnn2c(c(c3ccccc3)c(n4)NC5CCN(C)CC5)N" QX1 InChI InChI 1.03 "InChI=1S/C26H30N6O2/c1-31-13-11-19(12-14-31)29-25-23(17-7-5-4-6-8-17)24(27)32-26(30-25)20(16-28-32)18-9-10-21(33-2)22(15-18)34-3/h4-10,15-16,19H,11-14,27H2,1-3H3,(H,29,30)" QX1 InChIKey InChI 1.03 ZVVQDNWRXSSQDL-UHFFFAOYSA-N QX1 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1OC)c2cnn3c(N)c(c(NC4CCN(C)CC4)nc23)c5ccccc5" QX1 SMILES CACTVS 3.385 "COc1ccc(cc1OC)c2cnn3c(N)c(c(NC4CCN(C)CC4)nc23)c5ccccc5" QX1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCC(CC1)Nc2c(c(n3c(n2)c(cn3)c4ccc(c(c4)OC)OC)N)c5ccccc5" QX1 SMILES "OpenEye OEToolkits" 2.0.7 "CN1CCC(CC1)Nc2c(c(n3c(n2)c(cn3)c4ccc(c(c4)OC)OC)N)c5ccccc5" # # 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 QX1 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(3,4-dimethoxyphenyl)-N~5~-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine" QX1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-(3,4-dimethoxyphenyl)-~{N}5-(1-methylpiperidin-4-yl)-6-phenyl-pyrazolo[1,5-a]pyrimidine-5,7-diamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QX1 "Create component" 2020-01-10 RCSB QX1 "Initial release" 2020-02-26 RCSB ##