data_DQS # _chem_comp.id DQS _chem_comp.name "5-(1-tert-butyl-1H-pyrazol-4-yl)-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-(1-(tert-butyl)-1H-pyrazol-4-yl)-6-isopropyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-01 _chem_comp.pdbx_modified_date 2021-03-13 _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 324.380 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DQS _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 6BH4 _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 DQS C10 C1 C 0 1 Y N N -22.835 16.504 7.154 4.582 1.342 0.184 C10 DQS 1 DQS N12 N1 N 0 1 Y N N -23.717 18.223 8.189 3.037 -0.234 0.147 N12 DQS 2 DQS C13 C2 C 0 1 N N N -24.163 19.262 9.286 2.362 -1.400 0.174 C13 DQS 3 DQS C15 C3 C 0 1 Y N N -26.212 21.769 6.756 -1.166 -0.207 -0.345 C15 DQS 4 DQS C20 C4 C 0 1 N N N -28.315 25.161 4.142 -4.659 2.320 -0.293 C20 DQS 5 DQS C21 C5 C 0 1 N N N -25.814 25.516 4.385 -4.553 1.020 1.838 C21 DQS 6 DQS C24 C6 C 0 1 N N N -26.534 21.014 10.888 0.660 -3.591 -1.124 C24 DQS 7 DQS C01 C7 C 0 1 N N N -24.246 22.144 10.640 0.488 -3.432 1.364 C01 DQS 8 DQS C02 C8 C 0 1 N N N -25.446 21.490 9.886 0.210 -2.711 0.043 C02 DQS 9 DQS C03 C9 C 0 1 N N N -25.013 20.445 8.716 0.969 -1.409 0.013 C03 DQS 10 DQS C04 C10 C 0 1 N N N -25.359 20.594 7.373 0.299 -0.218 -0.173 C04 DQS 11 DQS C06 C11 C 0 1 Y N N -24.078 18.388 6.824 2.375 0.938 -0.046 C06 DQS 12 DQS C07 C12 C 0 1 Y N N -23.508 17.251 6.066 3.326 1.955 -0.023 C07 DQS 13 DQS C08 C13 C 0 1 N N N -23.627 16.986 4.562 3.078 3.357 -0.180 C08 DQS 14 DQS C16 C14 C 0 1 Y N N -25.925 22.524 5.584 -2.063 0.601 0.324 C16 DQS 15 DQS C18 C15 C 0 1 N N N -26.937 24.464 4.179 -4.544 0.919 0.312 C18 DQS 16 DQS C19 C16 C 0 1 N N N -26.689 23.709 2.842 -5.726 0.065 -0.150 C19 DQS 17 DQS C23 C17 C 0 1 Y N N -27.454 22.348 7.191 -1.912 -1.016 -1.229 C23 DQS 18 DQS N05 N2 N 0 1 N N N -24.881 19.547 6.427 1.009 0.956 -0.197 N05 DQS 19 DQS N09 N3 N 0 1 N N N -23.719 16.791 3.423 2.882 4.469 -0.305 N09 DQS 20 DQS N11 N4 N 0 1 Y N N -22.943 17.040 8.356 4.402 0.054 0.280 N11 DQS 21 DQS N17 N5 N 0 1 Y N N -26.934 23.480 5.361 -3.292 0.299 -0.129 N17 DQS 22 DQS N22 N6 N 0 1 Y N N -27.871 23.346 6.379 -3.174 -0.712 -1.090 N22 DQS 23 DQS O14 O1 O 0 1 N N N -23.843 19.085 10.408 2.963 -2.448 0.339 O14 DQS 24 DQS H1 H1 H 0 1 N N N -22.294 15.586 6.977 5.531 1.854 0.249 H1 DQS 25 DQS H2 H2 H 0 1 N N N -28.483 25.693 5.090 -3.817 2.928 0.036 H2 DQS 26 DQS H3 H3 H 0 1 N N N -28.340 25.880 3.310 -4.653 2.248 -1.380 H3 DQS 27 DQS H4 H4 H 0 1 N N N -29.103 24.407 3.999 -5.591 2.781 0.035 H4 DQS 28 DQS H5 H5 H 0 1 N N N -25.984 26.054 5.329 -5.484 1.482 2.166 H5 DQS 29 DQS H6 H6 H 0 1 N N N -24.839 25.009 4.422 -4.470 0.022 2.269 H6 DQS 30 DQS H7 H7 H 0 1 N N N -25.824 26.231 3.549 -3.710 1.629 2.167 H7 DQS 31 DQS H8 H8 H 0 1 N N N -26.731 21.810 11.621 0.111 -4.533 -1.102 H8 DQS 32 DQS H9 H9 H 0 1 N N N -27.460 20.782 10.341 0.463 -3.077 -2.064 H9 DQS 33 DQS H10 H10 H 0 1 N N N -26.181 20.113 11.411 1.728 -3.792 -1.037 H10 DQS 34 DQS H11 H11 H 0 1 N N N -24.627 22.832 11.409 0.167 -2.805 2.195 H11 DQS 35 DQS H12 H12 H 0 1 N N N -23.641 21.359 11.118 -0.062 -4.374 1.386 H12 DQS 36 DQS H13 H13 H 0 1 N N N -23.624 22.702 9.925 1.556 -3.633 1.451 H13 DQS 37 DQS H14 H14 H 0 1 N N N -25.916 22.321 9.339 -0.858 -2.510 -0.043 H14 DQS 38 DQS H16 H16 H 0 1 N N N -25.058 22.384 4.956 -1.821 1.339 1.075 H16 DQS 39 DQS H17 H17 H 0 1 N N N -25.706 23.216 2.876 -5.720 -0.007 -1.237 H17 DQS 40 DQS H18 H18 H 0 1 N N N -27.474 22.953 2.697 -5.644 -0.933 0.281 H18 DQS 41 DQS H19 H19 H 0 1 N N N -26.711 24.425 2.007 -6.658 0.527 0.178 H19 DQS 42 DQS H20 H20 H 0 1 N N N -27.994 22.022 8.068 -1.510 -1.758 -1.904 H20 DQS 43 DQS H15 H15 H 0 1 N N N -25.123 19.641 5.461 0.548 1.799 -0.334 H15 DQS 44 # # 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 DQS C19 C18 SING N N 1 DQS N09 C08 TRIP N N 2 DQS C20 C18 SING N N 3 DQS C18 C21 SING N N 4 DQS C18 N17 SING N N 5 DQS C08 C07 SING N N 6 DQS N17 C16 SING Y N 7 DQS N17 N22 SING Y N 8 DQS C16 C15 DOUB Y N 9 DQS C07 C06 DOUB Y N 10 DQS C07 C10 SING Y N 11 DQS N22 C23 DOUB Y N 12 DQS N05 C06 SING N N 13 DQS N05 C04 SING N N 14 DQS C15 C23 SING Y N 15 DQS C15 C04 SING N N 16 DQS C06 N12 SING Y N 17 DQS C10 N11 DOUB Y N 18 DQS C04 C03 DOUB N N 19 DQS N12 N11 SING Y N 20 DQS N12 C13 SING N N 21 DQS C03 C13 SING N N 22 DQS C03 C02 SING N N 23 DQS C13 O14 DOUB N N 24 DQS C02 C01 SING N N 25 DQS C02 C24 SING N N 26 DQS C10 H1 SING N N 27 DQS C20 H2 SING N N 28 DQS C20 H3 SING N N 29 DQS C20 H4 SING N N 30 DQS C21 H5 SING N N 31 DQS C21 H6 SING N N 32 DQS C21 H7 SING N N 33 DQS C24 H8 SING N N 34 DQS C24 H9 SING N N 35 DQS C24 H10 SING N N 36 DQS C01 H11 SING N N 37 DQS C01 H12 SING N N 38 DQS C01 H13 SING N N 39 DQS C02 H14 SING N N 40 DQS C16 H16 SING N N 41 DQS C19 H17 SING N N 42 DQS C19 H18 SING N N 43 DQS C19 H19 SING N N 44 DQS C23 H20 SING N N 45 DQS N05 H15 SING N N 46 # # 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 DQS SMILES ACDLabs 12.01 "c3nn2C(=O)C(C(C)C)=C(c1cnn(c1)C(C)(C)C)Nc2c3C#N" DQS InChI InChI 1.03 "InChI=1S/C17H20N6O/c1-10(2)13-14(12-8-19-22(9-12)17(3,4)5)21-15-11(6-18)7-20-23(15)16(13)24/h7-10,21H,1-5H3" DQS InChIKey InChI 1.03 KRXWJZIHQRIGSJ-UHFFFAOYSA-N DQS SMILES_CANONICAL CACTVS 3.385 "CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(c3)C(C)(C)C" DQS SMILES CACTVS 3.385 "CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(c3)C(C)(C)C" DQS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)C(C)(C)C" DQS SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)C(C)(C)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 DQS "SYSTEMATIC NAME" ACDLabs 12.01 "5-(1-tert-butyl-1H-pyrazol-4-yl)-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile" DQS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(1-~{tert}-butylpyrazol-4-yl)-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DQS "Create component" 2017-11-01 RCSB DQS "Initial release" 2018-03-28 RCSB DQS "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DQS _pdbx_chem_comp_synonyms.name "5-(1-(tert-butyl)-1H-pyrazol-4-yl)-6-isopropyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##