data_KF1 # _chem_comp.id KF1 _chem_comp.name "N-[5-(3-methoxynaphthalen-2-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 "C21 H16 N6 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 384.391 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KF1 _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 6N7C _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 KF1 C4 C1 C 0 1 Y N N -8.064 -20.622 23.038 -5.061 -2.316 0.378 C4 KF1 1 KF1 C14 C2 C 0 1 N N N -4.008 -23.050 16.313 2.040 0.815 -0.190 C14 KF1 2 KF1 C5 C3 C 0 1 Y N N -8.506 -21.312 24.133 -5.926 -2.570 -0.641 C5 KF1 3 KF1 C6 C4 C 0 1 Y N N -7.931 -22.531 24.483 -5.935 -1.781 -1.790 C6 KF1 4 KF1 C11 C5 C 0 1 Y N N -3.645 -22.698 20.060 -1.441 2.022 -0.079 C11 KF1 5 KF1 C7 C6 C 0 1 Y N N -6.917 -23.063 23.729 -5.076 -0.734 -1.926 C7 KF1 6 KF1 C8 C7 C 0 1 Y N N -6.419 -22.375 22.593 -4.167 -0.440 -0.895 C8 KF1 7 KF1 C9 C8 C 0 1 Y N N -5.350 -22.869 21.811 -3.269 0.633 -1.004 C9 KF1 8 KF1 C10 C9 C 0 1 Y N N -4.841 -22.153 20.753 -2.388 0.894 0.031 C10 KF1 9 KF1 C12 C10 C 0 1 Y N N -3.366 -22.940 18.688 -0.063 1.935 -0.145 C12 KF1 10 KF1 C13 C11 C 0 1 Y N N -2.013 -23.429 18.652 0.438 3.238 -0.242 C13 KF1 11 KF1 N1 N1 N 0 1 Y N N -2.555 -23.022 20.776 -1.761 3.350 -0.141 N1 KF1 12 KF1 N2 N2 N 0 1 N N N -4.262 -22.694 17.614 0.696 0.754 -0.118 N2 KF1 13 KF1 C3 C12 C 0 1 Y N N -6.996 -21.124 22.248 -4.163 -1.239 0.278 C3 KF1 14 KF1 N3 N3 N 0 1 Y N N -6.126 -22.457 13.310 3.344 -2.562 -0.069 N3 KF1 15 KF1 O1 O1 O 0 1 N N N -2.987 -23.644 15.969 2.596 1.894 -0.279 O1 KF1 16 KF1 C15 C13 C 0 1 Y N N -5.060 -22.684 15.312 2.832 -0.418 -0.162 C15 KF1 17 KF1 C17 C14 C 0 1 Y N N -6.285 -22.036 15.548 4.235 -0.515 -0.229 C17 KF1 18 KF1 N5 N4 N 0 1 Y N N -6.836 -21.543 16.687 5.198 0.403 -0.329 N5 KF1 19 KF1 C18 C15 C 0 1 Y N N -7.979 -20.887 16.531 6.464 0.051 -0.374 C18 KF1 20 KF1 C19 C16 C 0 1 Y N N -8.625 -20.690 15.288 6.819 -1.302 -0.317 C19 KF1 21 KF1 C20 C17 C 0 1 Y N N -8.065 -21.215 14.176 5.844 -2.242 -0.215 C20 KF1 22 KF1 N4 N5 N 0 1 Y N N -6.884 -21.903 14.323 4.541 -1.845 -0.170 N4 KF1 23 KF1 C16 C18 C 0 1 Y N N -5.038 -22.911 13.922 2.336 -1.730 -0.064 C16 KF1 24 KF1 N N6 N 0 1 Y N N -1.601 -23.450 19.921 -0.568 4.075 -0.237 N KF1 25 KF1 C1 C19 C 0 1 Y N N -5.429 -20.916 20.415 -2.389 0.090 1.190 C1 KF1 26 KF1 O O2 O 0 1 N N N -4.884 -20.296 19.324 -1.517 0.361 2.196 O KF1 27 KF1 C C20 C 0 1 N N N -5.394 -19.011 18.958 -1.566 -0.489 3.343 C KF1 28 KF1 C2 C21 C 0 1 Y N N -6.472 -20.415 21.143 -3.258 -0.952 1.314 C2 KF1 29 KF1 H1 H1 H 0 1 N N N -8.532 -19.686 22.771 -5.067 -2.936 1.262 H1 KF1 30 KF1 H2 H2 H 0 1 N N N -9.309 -20.908 24.732 -6.618 -3.396 -0.558 H2 KF1 31 KF1 H3 H3 H 0 1 N N N -8.286 -23.061 25.354 -6.632 -2.004 -2.584 H3 KF1 32 KF1 H4 H4 H 0 1 N N N -6.492 -24.017 24.003 -5.093 -0.131 -2.823 H4 KF1 33 KF1 H5 H5 H 0 1 N N N -4.923 -23.832 22.050 -3.266 1.251 -1.890 H5 KF1 34 KF1 H6 H6 H 0 1 N N N -1.448 -23.719 17.779 1.481 3.508 -0.310 H6 KF1 35 KF1 H7 H7 H 0 1 N N N -2.466 -22.957 21.770 -2.656 3.723 -0.120 H7 KF1 36 KF1 H8 H8 H 0 1 N N N -5.127 -22.235 17.817 0.252 -0.106 -0.048 H8 KF1 37 KF1 H9 H9 H 0 1 N N N -8.448 -20.476 17.413 7.231 0.807 -0.455 H9 KF1 38 KF1 H10 H10 H 0 1 N N N -9.547 -20.131 15.229 7.857 -1.595 -0.354 H10 KF1 39 KF1 H11 H11 H 0 1 N N N -8.528 -21.098 13.207 6.099 -3.290 -0.170 H11 KF1 40 KF1 H12 H12 H 0 1 N N N -4.224 -23.401 13.409 1.293 -2.005 0.005 H12 KF1 41 KF1 H13 H13 H 0 1 N N N -4.861 -18.644 18.069 -0.820 -0.163 4.069 H13 KF1 42 KF1 H14 H14 H 0 1 N N N -6.468 -19.093 18.734 -2.557 -0.436 3.793 H14 KF1 43 KF1 H15 H15 H 0 1 N N N -5.246 -18.307 19.790 -1.357 -1.516 3.044 H15 KF1 44 KF1 H16 H16 H 0 1 N N N -6.902 -19.463 20.870 -3.248 -1.560 2.207 H16 KF1 45 # # 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 KF1 N3 C16 DOUB Y N 1 KF1 N3 N4 SING Y N 2 KF1 C16 C15 SING Y N 3 KF1 C20 N4 SING Y N 4 KF1 C20 C19 DOUB Y N 5 KF1 N4 C17 SING Y N 6 KF1 C19 C18 SING Y N 7 KF1 C15 C17 DOUB Y N 8 KF1 C15 C14 SING N N 9 KF1 C17 N5 SING Y N 10 KF1 O1 C14 DOUB N N 11 KF1 C14 N2 SING N N 12 KF1 C18 N5 DOUB Y N 13 KF1 N2 C12 SING N N 14 KF1 C13 C12 SING Y N 15 KF1 C13 N DOUB Y N 16 KF1 C12 C11 DOUB Y N 17 KF1 C O SING N N 18 KF1 O C1 SING N N 19 KF1 N N1 SING Y N 20 KF1 C11 C10 SING N N 21 KF1 C11 N1 SING Y N 22 KF1 C1 C10 DOUB Y N 23 KF1 C1 C2 SING Y N 24 KF1 C10 C9 SING Y N 25 KF1 C2 C3 DOUB Y N 26 KF1 C9 C8 DOUB Y N 27 KF1 C3 C8 SING Y N 28 KF1 C3 C4 SING Y N 29 KF1 C8 C7 SING Y N 30 KF1 C4 C5 DOUB Y N 31 KF1 C7 C6 DOUB Y N 32 KF1 C5 C6 SING Y N 33 KF1 C4 H1 SING N N 34 KF1 C5 H2 SING N N 35 KF1 C6 H3 SING N N 36 KF1 C7 H4 SING N N 37 KF1 C9 H5 SING N N 38 KF1 C13 H6 SING N N 39 KF1 N1 H7 SING N N 40 KF1 N2 H8 SING N N 41 KF1 C18 H9 SING N N 42 KF1 C19 H10 SING N N 43 KF1 C20 H11 SING N N 44 KF1 C16 H12 SING N N 45 KF1 C H13 SING N N 46 KF1 C H14 SING N N 47 KF1 C H15 SING N N 48 KF1 C2 H16 SING N N 49 # # 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 KF1 SMILES ACDLabs 12.01 "c4cccc5cc(c1nncc1NC(=O)c2c3ncccn3nc2)c(cc45)OC" KF1 InChI InChI 1.03 "InChI=1S/C21H16N6O2/c1-29-18-10-14-6-3-2-5-13(14)9-15(18)19-17(12-23-26-19)25-21(28)16-11-24-27-8-4-7-22-20(16)27/h2-12H,1H3,(H,23,26)(H,25,28)" KF1 InChIKey InChI 1.03 LGRPDWKAHUIEOE-UHFFFAOYSA-N KF1 SMILES_CANONICAL CACTVS 3.385 "COc1cc2ccccc2cc1c3[nH]ncc3NC(=O)c4cnn5cccnc45" KF1 SMILES CACTVS 3.385 "COc1cc2ccccc2cc1c3[nH]ncc3NC(=O)c4cnn5cccnc45" KF1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc2ccccc2cc1c3c(cn[nH]3)NC(=O)c4cnn5c4nccc5" KF1 SMILES "OpenEye OEToolkits" 2.0.6 "COc1cc2ccccc2cc1c3c(cn[nH]3)NC(=O)c4cnn5c4nccc5" # # 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 KF1 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[5-(3-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide" KF1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[5-(3-methoxynaphthalen-2-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 KF1 "Create component" 2018-11-29 RCSB KF1 "Initial release" 2019-04-24 RCSB ##