data_KF4 # _chem_comp.id KF4 _chem_comp.name "N-[5-(6-methoxy-1H-indazol-5-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H14 N8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-29 _chem_comp.pdbx_modified_date 2019-04-19 _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 374.356 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KF4 _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 6N7D _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 KF4 C4 C1 C 0 1 Y N N -20.861 4.767 -1.403 -4.290 -0.633 -1.029 C4 KF4 1 KF4 C14 C2 C 0 1 Y N N -26.614 6.343 -2.334 6.301 0.233 -0.296 C14 KF4 2 KF4 C5 C3 C 0 1 Y N N -21.530 3.640 -0.910 -3.435 0.471 -1.093 C5 KF4 3 KF4 C6 C4 C 0 1 Y N N -22.637 3.110 -1.576 -2.582 0.739 -0.033 C6 KF4 4 KF4 C11 C5 C 0 1 Y N N -27.879 3.460 -0.531 2.687 -0.375 -0.155 C11 KF4 5 KF4 C7 C6 C 0 1 Y N N -23.257 1.867 -1.056 -1.675 1.905 -0.093 C7 KF4 6 KF4 C8 C7 C 0 1 Y N N -24.601 1.609 -0.718 -0.295 1.870 -0.133 C8 KF4 7 KF4 C9 C8 C 0 1 Y N N -24.648 0.231 -0.339 0.160 3.193 -0.185 C9 KF4 8 KF4 C10 C9 C 0 1 N N N -26.917 2.367 -0.281 1.850 0.829 -0.166 C10 KF4 9 KF4 C12 C10 C 0 1 Y N N -29.256 3.492 -0.254 2.238 -1.706 -0.102 C12 KF4 10 KF4 C13 C11 C 0 1 Y N N -27.620 4.676 -1.165 4.094 -0.418 -0.199 C13 KF4 11 KF4 N1 N1 N 0 1 Y N N -22.545 0.739 -0.903 -2.044 3.220 -0.126 N1 KF4 12 KF4 N2 N2 N 0 1 N N N -25.662 2.548 -0.809 0.508 0.716 -0.123 N2 KF4 13 KF4 C3 C12 C 0 1 Y N N -21.324 5.386 -2.580 -4.277 -1.469 0.105 C3 KF4 14 KF4 N3 N3 N 0 1 Y N N -29.836 4.611 -0.671 3.276 -2.500 -0.109 N3 KF4 15 KF4 O1 O1 O 0 1 N N N -27.251 1.374 0.360 2.367 1.930 -0.214 O1 KF4 16 KF4 N5 N4 N 0 1 Y N N -26.482 5.179 -1.711 5.023 0.537 -0.265 N5 KF4 17 KF4 C15 C13 C 0 1 Y N N -27.830 7.067 -2.430 6.705 -1.107 -0.264 C15 KF4 18 KF4 C16 C14 C 0 1 Y N N -28.944 6.545 -1.870 5.765 -2.084 -0.202 C16 KF4 19 KF4 N4 N5 N 0 1 Y N N -28.827 5.332 -1.232 4.447 -1.737 -0.172 N4 KF4 20 KF4 N N6 N 0 1 Y N N -23.400 -0.222 -0.476 -0.877 3.992 -0.178 N KF4 21 KF4 C1 C15 C 0 1 Y N N -23.083 3.746 -2.752 -2.578 -0.096 1.099 C1 KF4 22 KF4 O O2 O 0 1 N N N -24.140 3.150 -3.388 -1.740 0.174 2.134 O KF4 23 KF4 C C16 C 0 1 N N N -24.502 3.629 -4.687 -1.786 -0.712 3.254 C KF4 24 KF4 C17 C17 C 0 1 Y N N -19.750 5.553 -1.004 -5.288 -1.192 -1.938 C17 KF4 25 KF4 N6 N7 N 0 1 Y N N -19.542 6.551 -1.842 -5.799 -2.246 -1.369 N6 KF4 26 KF4 N7 N8 N 0 1 Y N N -20.501 6.443 -2.806 -5.204 -2.454 -0.121 N7 KF4 27 KF4 C2 C18 C 0 1 Y N N -22.441 4.876 -3.234 -3.413 -1.189 1.162 C2 KF4 28 KF4 H1 H1 H 0 1 N N N -25.737 6.768 -2.799 7.041 1.018 -0.350 H1 KF4 29 KF4 H2 H2 H 0 1 N N N -21.184 3.173 0.000 -3.439 1.111 -1.963 H2 KF4 30 KF4 H3 H3 H 0 1 N N N -25.513 -0.327 -0.011 1.193 3.503 -0.225 H3 KF4 31 KF4 H4 H4 H 0 1 N N N -29.785 2.693 0.244 1.205 -2.021 -0.063 H4 KF4 32 KF4 H5 H5 H 0 1 N N N -21.566 0.628 -1.073 -2.952 3.559 -0.114 H5 KF4 33 KF4 H6 H6 H 0 1 N N N -25.482 3.404 -1.293 0.095 -0.161 -0.084 H6 KF4 34 KF4 H7 H7 H 0 1 N N N -27.865 8.018 -2.941 7.755 -1.361 -0.290 H7 KF4 35 KF4 H8 H8 H 0 1 N N N -29.891 7.061 -1.922 6.057 -3.124 -0.178 H8 KF4 36 KF4 H9 H9 H 0 1 N N N -25.362 3.055 -5.063 -2.789 -0.707 3.681 H9 KF4 37 KF4 H10 H10 H 0 1 N N N -24.771 4.694 -4.623 -1.534 -1.722 2.929 H10 KF4 38 KF4 H11 H11 H 0 1 N N N -23.651 3.507 -5.373 -1.069 -0.384 4.007 H11 KF4 39 KF4 H12 H12 H 0 1 N N N -19.151 5.360 -0.127 -5.554 -0.800 -2.909 H12 KF4 40 KF4 H13 H13 H 0 1 N N N -20.588 7.066 -3.584 -5.416 -3.178 0.489 H13 KF4 41 KF4 H14 H14 H 0 1 N N N -22.811 5.364 -4.124 -3.405 -1.825 2.035 H14 KF4 42 # # 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 KF4 C O SING N N 1 KF4 O C1 SING N N 2 KF4 C2 C1 DOUB Y N 3 KF4 C2 C3 SING Y N 4 KF4 N7 C3 SING Y N 5 KF4 N7 N6 SING Y N 6 KF4 C1 C6 SING Y N 7 KF4 C3 C4 DOUB Y N 8 KF4 C15 C14 SING Y N 9 KF4 C15 C16 DOUB Y N 10 KF4 C14 N5 DOUB Y N 11 KF4 C16 N4 SING Y N 12 KF4 N6 C17 DOUB Y N 13 KF4 N5 C13 SING Y N 14 KF4 C6 C7 SING N N 15 KF4 C6 C5 DOUB Y N 16 KF4 C4 C17 SING Y N 17 KF4 C4 C5 SING Y N 18 KF4 N4 C13 SING Y N 19 KF4 N4 N3 SING Y N 20 KF4 C13 C11 DOUB Y N 21 KF4 C7 N1 SING Y N 22 KF4 C7 C8 DOUB Y N 23 KF4 N1 N SING Y N 24 KF4 N2 C8 SING N N 25 KF4 N2 C10 SING N N 26 KF4 C8 C9 SING Y N 27 KF4 N3 C12 DOUB Y N 28 KF4 C11 C10 SING N N 29 KF4 C11 C12 SING Y N 30 KF4 N C9 DOUB Y N 31 KF4 C10 O1 DOUB N N 32 KF4 C14 H1 SING N N 33 KF4 C5 H2 SING N N 34 KF4 C9 H3 SING N N 35 KF4 C12 H4 SING N N 36 KF4 N1 H5 SING N N 37 KF4 N2 H6 SING N N 38 KF4 C15 H7 SING N N 39 KF4 C16 H8 SING N N 40 KF4 C H9 SING N N 41 KF4 C H10 SING N N 42 KF4 C H11 SING N N 43 KF4 C17 H12 SING N N 44 KF4 N7 H13 SING N N 45 KF4 C2 H14 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 KF4 SMILES ACDLabs 12.01 "c21cnnc1cc(c(c2)c3nncc3NC(c4cnn5c4nccc5)=O)OC" KF4 InChI InChI 1.03 "InChI=1S/C18H14N8O2/c1-28-15-6-13-10(7-20-24-13)5-11(15)16-14(9-21-25-16)23-18(27)12-8-22-26-4-2-3-19-17(12)26/h2-9H,1H3,(H,20,24)(H,21,25)(H,23,27)" KF4 InChIKey InChI 1.03 YENOZGNVRCRNCQ-UHFFFAOYSA-N KF4 SMILES_CANONICAL CACTVS 3.385 "COc1cc2[nH]ncc2cc1c3[nH]ncc3NC(=O)c4cnn5cccnc45" KF4 SMILES CACTVS 3.385 "COc1cc2[nH]ncc2cc1c3[nH]ncc3NC(=O)c4cnn5cccnc45" KF4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc2c(cc1c3c(cn[nH]3)NC(=O)c4cnn5c4nccc5)cn[nH]2" KF4 SMILES "OpenEye OEToolkits" 2.0.6 "COc1cc2c(cc1c3c(cn[nH]3)NC(=O)c4cnn5c4nccc5)cn[nH]2" # # 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 KF4 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[5-(6-methoxy-1H-indazol-5-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide" KF4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[5-(6-methoxy-1~{H}-indazol-5-yl)-1~{H}-pyrazol-4-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 KF4 "Create component" 2018-11-29 RCSB KF4 "Initial release" 2019-04-24 RCSB ##