data_KQW # _chem_comp.id KQW _chem_comp.name "~{N}-cyclopropyl-~{N}-methyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-18 _chem_comp.pdbx_modified_date 2019-06-21 _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 266.301 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KQW _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 6S14 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 KQW C1 C1 C 0 1 N N N 15.911 -56.941 37.038 4.264 -0.372 0.168 C1 KQW 1 KQW C2 C2 C 0 1 N N N 15.963 -58.430 37.024 5.090 -0.965 -0.975 C2 KQW 2 KQW C3 C3 C 0 1 N N N 17.231 -57.635 37.026 5.158 -1.587 0.423 C3 KQW 3 KQW C4 C4 C 0 1 Y N N 15.956 -55.076 38.635 1.952 0.488 0.097 C4 KQW 4 KQW C5 C5 C 0 1 Y N N 15.974 -53.282 40.048 1.660 2.776 0.038 C5 KQW 5 KQW C6 C6 C 0 1 Y N N 17.071 -52.750 39.398 0.292 2.597 0.011 C6 KQW 6 KQW C7 C7 C 0 1 Y N N 17.568 -53.473 38.320 -0.211 1.290 0.020 C7 KQW 7 KQW C8 C8 C 0 1 Y N N 18.684 -52.959 37.517 -1.667 1.045 -0.008 C8 KQW 8 KQW C9 C9 C 0 1 Y N N 19.443 -51.801 37.761 -2.673 2.016 -0.045 C9 KQW 9 KQW C11 C10 C 0 1 Y N N 19.000 -54.621 35.491 -1.833 -1.526 0.019 C11 KQW 10 KQW C12 C11 C 0 1 Y N N 19.838 -54.810 34.414 -2.733 -2.551 0.009 C12 KQW 11 KQW C13 C12 C 0 1 Y N N 20.856 -53.872 34.189 -4.104 -2.278 -0.028 C13 KQW 12 KQW N N1 N 0 1 N N N 15.385 -56.248 38.247 2.815 -0.592 0.141 N KQW 13 KQW C C13 C 0 1 N N N 14.118 -56.686 38.820 2.282 -1.956 0.161 C KQW 14 KQW C10 C14 C 0 1 Y N N 19.238 -53.506 36.341 -2.303 -0.206 -0.008 C10 KQW 15 KQW N1 N2 N 0 1 Y N N 15.376 -54.425 39.680 2.453 1.715 0.080 N1 KQW 16 KQW N2 N3 N 0 1 Y N N 20.400 -51.609 36.863 -3.841 1.418 -0.061 N2 KQW 17 KQW N3 N4 N 0 1 Y N N 20.253 -52.648 36.027 -3.653 0.032 -0.045 N3 KQW 18 KQW N4 N5 N 0 1 Y N N 21.075 -52.787 34.948 -4.545 -1.047 -0.054 N4 KQW 19 KQW N5 N6 N 0 1 Y N N 17.037 -54.647 37.944 0.646 0.270 0.068 N5 KQW 20 KQW H3 H1 H 0 1 N N N 15.624 -56.481 36.081 4.586 0.585 0.578 H3 KQW 21 KQW H4 H2 H 0 1 N N N 15.661 -58.983 36.122 4.556 -1.520 -1.746 H4 KQW 22 KQW H5 H3 H 0 1 N N N 15.669 -58.999 37.918 5.956 -0.399 -1.316 H5 KQW 23 KQW H7 H4 H 0 1 N N N 17.869 -57.619 37.922 6.069 -1.429 0.999 H7 KQW 24 KQW H6 H5 H 0 1 N N N 17.862 -57.603 36.125 4.670 -2.550 0.570 H6 KQW 25 KQW H8 H6 H 0 1 N N N 15.576 -52.749 40.899 2.081 3.771 0.024 H8 KQW 26 KQW H9 H7 H 0 1 N N N 17.520 -51.819 39.712 -0.376 3.446 -0.023 H9 KQW 27 KQW H10 H8 H 0 1 N N N 19.265 -51.136 38.594 -2.514 3.084 -0.058 H10 KQW 28 KQW H11 H9 H 0 1 N N N 18.184 -55.301 35.685 -0.773 -1.728 0.048 H11 KQW 29 KQW H12 H10 H 0 1 N N N 19.714 -55.660 33.759 -2.387 -3.574 0.029 H12 KQW 30 KQW H13 H11 H 0 1 N N N 21.510 -54.034 33.345 -4.809 -3.096 -0.036 H13 KQW 31 KQW H1 H12 H 0 1 N N N 13.881 -56.071 39.701 2.126 -2.271 1.193 H1 KQW 32 KQW H H13 H 0 1 N N N 13.320 -56.577 38.071 1.332 -1.983 -0.373 H KQW 33 KQW H2 H14 H 0 1 N N N 14.197 -57.741 39.120 2.989 -2.631 -0.322 H2 KQW 34 # # 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 KQW C13 C12 SING Y N 1 KQW C13 N4 DOUB Y N 2 KQW C12 C11 DOUB Y N 3 KQW N4 N3 SING Y N 4 KQW C11 C10 SING Y N 5 KQW N3 C10 SING Y N 6 KQW N3 N2 SING Y N 7 KQW C10 C8 DOUB Y N 8 KQW N2 C9 DOUB Y N 9 KQW C2 C3 SING N N 10 KQW C2 C1 SING N N 11 KQW C3 C1 SING N N 12 KQW C1 N SING N N 13 KQW C8 C9 SING Y N 14 KQW C8 C7 SING N N 15 KQW N5 C7 DOUB Y N 16 KQW N5 C4 SING Y N 17 KQW N C4 SING N N 18 KQW N C SING N N 19 KQW C7 C6 SING Y N 20 KQW C4 N1 DOUB Y N 21 KQW C6 C5 DOUB Y N 22 KQW N1 C5 SING Y N 23 KQW C1 H3 SING N N 24 KQW C2 H4 SING N N 25 KQW C2 H5 SING N N 26 KQW C3 H7 SING N N 27 KQW C3 H6 SING N N 28 KQW C5 H8 SING N N 29 KQW C6 H9 SING N N 30 KQW C9 H10 SING N N 31 KQW C11 H11 SING N N 32 KQW C12 H12 SING N N 33 KQW C13 H13 SING N N 34 KQW C H1 SING N N 35 KQW C H SING N N 36 KQW C H2 SING N N 37 # # 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 KQW InChI InChI 1.03 "InChI=1S/C14H14N6/c1-19(10-4-5-10)14-15-8-6-12(18-14)11-9-17-20-13(11)3-2-7-16-20/h2-3,6-10H,4-5H2,1H3" KQW InChIKey InChI 1.03 OAIXSJCARVACKE-UHFFFAOYSA-N KQW SMILES_CANONICAL CACTVS 3.385 "CN(C1CC1)c2nccc(n2)c3cnn4ncccc34" KQW SMILES CACTVS 3.385 "CN(C1CC1)c2nccc(n2)c3cnn4ncccc34" KQW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(c1nccc(n1)c2cnn3c2cccn3)C4CC4" KQW SMILES "OpenEye OEToolkits" 2.0.7 "CN(c1nccc(n1)c2cnn3c2cccn3)C4CC4" # _pdbx_chem_comp_identifier.comp_id KQW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-cyclopropyl-~{N}-methyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KQW "Create component" 2019-06-18 PDBE KQW "Initial release" 2019-06-26 RCSB ##