data_QL7 # _chem_comp.id QL7 _chem_comp.name "N-{2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(morpholin-4-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H27 F N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-13 _chem_comp.pdbx_modified_date 2019-11-15 _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 482.507 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QL7 _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 6UYA _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 QL7 C4 C1 C 0 1 N N R 27.049 20.650 -0.572 5.646 1.329 0.549 C4 QL7 1 QL7 C14 C2 C 0 1 Y N N 27.246 23.112 -4.242 1.841 -0.831 -0.393 C14 QL7 2 QL7 C6 C3 C 0 1 N N N 25.975 20.840 -1.621 4.948 1.202 -0.806 C6 QL7 3 QL7 C11 C4 C 0 1 Y N N 28.788 23.060 -6.534 -0.889 -0.570 0.061 C11 QL7 4 QL7 C8 C5 C 0 1 N N N 27.288 20.801 -3.791 2.385 1.433 -0.380 C8 QL7 5 QL7 C9 C6 C 0 1 Y N N 27.729 21.898 -4.710 1.263 0.434 -0.243 C9 QL7 6 QL7 C10 C7 C 0 1 Y N N 28.510 21.856 -5.863 -0.086 0.563 -0.018 C10 QL7 7 QL7 C12 C8 C 0 1 Y N N 28.310 24.286 -6.046 -0.322 -1.839 -0.083 C12 QL7 8 QL7 C13 C9 C 0 1 Y N N 27.531 24.306 -4.892 1.036 -1.970 -0.308 C13 QL7 9 QL7 C3 C10 C 0 1 N N N 25.563 21.201 1.397 7.793 1.917 1.685 C3 QL7 10 QL7 C1 C11 C 0 1 N N N 27.698 19.934 1.746 7.816 1.040 -0.655 C1 QL7 11 QL7 C2 C12 C 0 1 N N N 26.522 20.176 0.807 7.050 1.905 0.347 C2 QL7 12 QL7 N7 N1 N 0 1 N N N 26.548 21.544 -2.765 3.604 0.651 -0.613 N7 QL7 13 QL7 C15 C13 C 0 1 N N N 26.495 22.876 -2.985 3.286 -0.655 -0.620 C15 QL7 14 QL7 O16 O1 O 0 1 N N N 25.960 23.698 -2.260 4.077 -1.562 -0.789 O16 QL7 15 QL7 N17 N2 N 0 1 N N N 28.654 25.488 -6.723 -1.131 -2.978 -0.004 N17 QL7 16 QL7 C18 C14 C 0 1 N N N 27.544 26.297 -7.243 -1.140 -3.708 -1.280 C18 QL7 17 QL7 C19 C15 C 0 1 N N N 28.076 27.456 -8.060 -2.080 -4.911 -1.167 C19 QL7 18 QL7 O20 O2 O 0 1 N N N 29.001 28.241 -7.315 -1.665 -5.734 -0.074 O20 QL7 19 QL7 C21 C16 C 0 1 N N N 30.106 27.445 -6.911 -1.645 -5.055 1.184 C21 QL7 20 QL7 C22 C17 C 0 1 N N N 29.668 26.293 -6.034 -0.700 -3.855 1.095 C22 QL7 21 QL7 N23 N3 N 0 1 N N N 29.567 23.099 -7.725 -2.260 -0.439 0.288 N23 QL7 22 QL7 C24 C18 C 0 1 N N N 30.229 22.082 -8.352 -2.895 0.699 -0.056 C24 QL7 23 QL7 O25 O3 O 0 1 N N N 30.126 20.899 -8.031 -2.296 1.573 -0.655 O25 QL7 24 QL7 C26 C19 C 0 1 Y N N 31.138 22.485 -9.461 -4.306 0.884 0.292 C26 QL7 25 QL7 C27 C20 C 0 1 Y N N 32.046 21.660 -10.143 -5.127 -0.029 0.979 C27 QL7 26 QL7 N28 N4 N 0 1 Y N N 32.802 22.304 -11.040 -6.320 0.489 1.102 N28 QL7 27 QL7 N29 N5 N 0 1 Y N N 32.331 23.579 -10.974 -6.343 1.756 0.508 N29 QL7 28 QL7 C30 C21 C 0 1 Y N N 31.313 23.741 -10.039 -5.098 2.013 0.008 C30 QL7 29 QL7 N31 N6 N 0 1 Y N N 30.701 24.917 -9.824 -4.838 3.162 -0.617 N31 QL7 30 QL7 C32 C22 C 0 1 Y N N 31.116 25.960 -10.560 -5.772 4.076 -0.766 C32 QL7 31 QL7 C33 C23 C 0 1 Y N N 32.119 25.886 -11.511 -7.060 3.851 -0.268 C33 QL7 32 QL7 C34 C24 C 0 1 Y N N 32.725 24.660 -11.709 -7.331 2.685 0.373 C34 QL7 33 QL7 F35 F1 F 0 1 N N N 27.705 21.884 -0.387 5.741 0.068 1.145 F35 QL7 34 QL7 O36 O4 O 0 1 N N N 25.812 18.934 0.643 6.950 3.240 -0.154 O36 QL7 35 QL7 H1 H1 H 0 1 N N N 27.764 19.899 -0.939 5.070 1.994 1.194 H1 QL7 36 QL7 H2 H2 H 0 1 N N N 25.149 21.431 -1.200 4.874 2.185 -1.271 H2 QL7 37 QL7 H3 H3 H 0 1 N N N 25.597 19.859 -1.943 5.524 0.538 -1.451 H3 QL7 38 QL7 H4 H4 H 0 1 N N N 26.638 20.081 -4.310 2.197 2.094 -1.226 H4 QL7 39 QL7 H5 H5 H 0 1 N N N 28.149 20.271 -3.358 2.484 2.016 0.536 H5 QL7 40 QL7 H6 H6 H 0 1 N N N 28.894 20.917 -6.234 -0.523 1.544 0.096 H6 QL7 41 QL7 H7 H7 H 0 1 N N N 27.152 25.241 -4.506 1.473 -2.952 -0.420 H7 QL7 42 QL7 H8 H8 H 0 1 N N N 25.201 20.846 2.373 7.870 0.899 2.067 H8 QL7 43 QL7 H9 H9 H 0 1 N N N 26.086 22.160 1.526 8.793 2.327 1.541 H9 QL7 44 QL7 H10 H10 H 0 1 N N N 24.709 21.338 0.717 7.247 2.533 2.399 H10 QL7 45 QL7 H11 H11 H 0 1 N N N 27.324 19.598 2.724 7.287 1.032 -1.608 H11 QL7 46 QL7 H12 H12 H 0 1 N N N 28.355 19.161 1.319 8.816 1.450 -0.799 H12 QL7 47 QL7 H13 H13 H 0 1 N N N 28.265 20.868 1.872 7.893 0.022 -0.273 H13 QL7 48 QL7 H14 H14 H 0 1 N N N 26.954 26.687 -6.401 -1.486 -3.048 -2.074 H14 QL7 49 QL7 H15 H15 H 0 1 N N N 26.904 25.668 -7.879 -0.131 -4.054 -1.508 H15 QL7 50 QL7 H16 H16 H 0 1 N N N 27.233 28.093 -8.367 -3.098 -4.561 -0.993 H16 QL7 51 QL7 H17 H17 H 0 1 N N N 28.582 27.061 -8.953 -2.046 -5.487 -2.091 H17 QL7 52 QL7 H18 H18 H 0 1 N N N 30.604 27.044 -7.806 -2.650 -4.710 1.427 H18 QL7 53 QL7 H19 H19 H 0 1 N N N 30.813 28.073 -6.349 -1.296 -5.737 1.960 H19 QL7 54 QL7 H20 H20 H 0 1 N N N 30.538 25.661 -5.803 0.315 -4.204 0.906 H20 QL7 55 QL7 H21 H21 H 0 1 N N N 29.244 26.689 -5.099 -0.726 -3.301 2.034 H21 QL7 56 QL7 H22 H22 H 0 1 N N N 29.640 23.995 -8.163 -2.756 -1.168 0.694 H22 QL7 57 QL7 H23 H23 H 0 1 N N N 32.127 20.599 -9.960 -4.821 -0.998 1.344 H23 QL7 58 QL7 H24 H24 H 0 1 N N N 30.638 26.915 -10.400 -5.544 5.001 -1.275 H24 QL7 59 QL7 H25 H25 H 0 1 N N N 32.417 26.755 -12.078 -7.830 4.599 -0.388 H25 QL7 60 QL7 H26 H26 H 0 1 N N N 33.509 24.557 -12.444 -8.320 2.494 0.764 H26 QL7 61 QL7 H27 H27 H 0 1 N N N 25.488 18.640 1.486 7.803 3.668 -0.305 H27 QL7 62 # # 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 QL7 C34 C33 DOUB Y N 1 QL7 C34 N29 SING Y N 2 QL7 C33 C32 SING Y N 3 QL7 N28 N29 SING Y N 4 QL7 N28 C27 DOUB Y N 5 QL7 N29 C30 SING Y N 6 QL7 C32 N31 DOUB Y N 7 QL7 C27 C26 SING Y N 8 QL7 C30 N31 SING Y N 9 QL7 C30 C26 DOUB Y N 10 QL7 C26 C24 SING N N 11 QL7 C24 O25 DOUB N N 12 QL7 C24 N23 SING N N 13 QL7 C19 O20 SING N N 14 QL7 C19 C18 SING N N 15 QL7 N23 C11 SING N N 16 QL7 O20 C21 SING N N 17 QL7 C18 N17 SING N N 18 QL7 C21 C22 SING N N 19 QL7 N17 C12 SING N N 20 QL7 N17 C22 SING N N 21 QL7 C11 C12 DOUB Y N 22 QL7 C11 C10 SING Y N 23 QL7 C12 C13 SING Y N 24 QL7 C10 C9 DOUB Y N 25 QL7 C13 C14 DOUB Y N 26 QL7 C9 C14 SING Y N 27 QL7 C9 C8 SING N N 28 QL7 C14 C15 SING N N 29 QL7 C8 N7 SING N N 30 QL7 C15 N7 SING N N 31 QL7 C15 O16 DOUB N N 32 QL7 N7 C6 SING N N 33 QL7 C6 C4 SING N N 34 QL7 C4 F35 SING N N 35 QL7 C4 C2 SING N N 36 QL7 O36 C2 SING N N 37 QL7 C2 C3 SING N N 38 QL7 C2 C1 SING N N 39 QL7 C4 H1 SING N N 40 QL7 C6 H2 SING N N 41 QL7 C6 H3 SING N N 42 QL7 C8 H4 SING N N 43 QL7 C8 H5 SING N N 44 QL7 C10 H6 SING N N 45 QL7 C13 H7 SING N N 46 QL7 C3 H8 SING N N 47 QL7 C3 H9 SING N N 48 QL7 C3 H10 SING N N 49 QL7 C1 H11 SING N N 50 QL7 C1 H12 SING N N 51 QL7 C1 H13 SING N N 52 QL7 C18 H14 SING N N 53 QL7 C18 H15 SING N N 54 QL7 C19 H16 SING N N 55 QL7 C19 H17 SING N N 56 QL7 C21 H18 SING N N 57 QL7 C21 H19 SING N N 58 QL7 C22 H20 SING N N 59 QL7 C22 H21 SING N N 60 QL7 N23 H22 SING N N 61 QL7 C27 H23 SING N N 62 QL7 C32 H24 SING N N 63 QL7 C33 H25 SING N N 64 QL7 C34 H26 SING N N 65 QL7 O36 H27 SING N N 66 # # 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 QL7 SMILES ACDLabs 12.01 "C(F)(C(C)(C)O)CN1Cc2c(C1=O)cc(c(c2)NC(=O)c3cnn4c3nccc4)N5CCOCC5" QL7 InChI InChI 1.03 "InChI=1S/C24H27FN6O4/c1-24(2,34)20(25)14-30-13-15-10-18(19(11-16(15)23(30)33)29-6-8-35-9-7-29)28-22(32)17-12-27-31-5-3-4-26-21(17)31/h3-5,10-12,20,34H,6-9,13-14H2,1-2H3,(H,28,32)/t20-/m1/s1" QL7 InChIKey InChI 1.03 AUYCSWFYKYVCLD-HXUWFJFHSA-N QL7 SMILES_CANONICAL CACTVS 3.385 "CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(cc2C1=O)N5CCOCC5" QL7 SMILES CACTVS 3.385 "CC(C)(O)[CH](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(cc2C1=O)N5CCOCC5" QL7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)([C@@H](CN1Cc2cc(c(cc2C1=O)N3CCOCC3)NC(=O)c4cnn5c4nccc5)F)O" QL7 SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C(CN1Cc2cc(c(cc2C1=O)N3CCOCC3)NC(=O)c4cnn5c4nccc5)F)O" # # 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 QL7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(morpholin-4-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide" QL7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[2-[(2~{R})-2-fluoranyl-3-methyl-3-oxidanyl-butyl]-6-morpholin-4-yl-1-oxidanylidene-3~{H}-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QL7 "Create component" 2019-11-13 RCSB QL7 "Initial release" 2019-11-20 RCSB ##