data_KFK # _chem_comp.id KFK _chem_comp.name "1-[5-[3,4-bis(fluoranyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H29 F2 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-12 _chem_comp.pdbx_modified_date 2018-02-09 _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 453.527 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KFK _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 KFK FAY F1 F 0 1 N N N ? ? ? -2.749 -5.174 1.295 FAY KFK 1 KFK CAN C1 C 0 1 Y N N ? ? ? -1.802 -4.333 0.825 CAN KFK 2 KFK CAM C2 C 0 1 Y N N ? ? ? -2.171 -3.222 0.083 CAM KFK 3 KFK FAX F2 F 0 1 N N N ? ? ? -3.476 -2.981 -0.169 FAX KFK 4 KFK CAO C3 C 0 1 Y N N ? ? ? -0.465 -4.581 1.092 CAO KFK 5 KFK CAP C4 C 0 1 Y N N ? ? ? 0.509 -3.726 0.616 CAP KFK 6 KFK CAQ C5 C 0 1 Y N N ? ? ? 0.148 -2.609 -0.135 CAQ KFK 7 KFK CAI C6 C 0 1 Y N N ? ? ? -1.201 -2.357 -0.400 CAI KFK 8 KFK OAH O1 O 0 1 N N N ? ? ? -1.560 -1.270 -1.132 OAH KFK 9 KFK CAG C7 C 0 1 N N N ? ? ? -1.923 -0.092 -0.409 CAG KFK 10 KFK CAF C8 C 0 1 N N N ? ? ? -2.378 0.989 -1.391 CAF KFK 11 KFK CAD C9 C 0 1 Y N N ? ? ? -2.761 2.232 -0.629 CAD KFK 12 KFK CAE C10 C 0 1 Y N N ? ? ? -1.907 3.287 -0.292 CAE KFK 13 KFK CAL C11 C 0 1 N N N ? ? ? -0.441 3.378 -0.628 CAL KFK 14 KFK NAA N1 N 0 1 Y N N ? ? ? -2.601 4.180 0.366 NAA KFK 15 KFK NAB N2 N 0 1 Y N N ? ? ? -3.920 3.721 0.469 NAB KFK 16 KFK CAK C12 C 0 1 N N N ? ? ? -5.026 4.418 1.130 CAK KFK 17 KFK CAC C13 C 0 1 Y N N ? ? ? -3.994 2.526 -0.154 CAC KFK 18 KFK CAJ C14 C 0 1 N N N ? ? ? -5.226 1.669 -0.289 CAJ KFK 19 KFK CAR C15 C 0 1 Y N N ? ? ? 1.193 -1.689 -0.647 CAR KFK 20 KFK CAW C16 C 0 1 Y N N ? ? ? 1.266 -1.409 -2.017 CAW KFK 21 KFK CAV C17 C 0 1 Y N N ? ? ? 2.219 -0.565 -2.506 CAV KFK 22 KFK CAU C18 C 0 1 Y N N ? ? ? 3.135 0.031 -1.642 CAU KFK 23 KFK NBB N3 N 0 1 Y N N ? ? ? 4.181 0.899 -1.825 NBB KFK 24 KFK CBC C19 C 0 1 N N N ? ? ? 4.610 1.452 -3.112 CBC KFK 25 KFK NBA N4 N 0 1 Y N N ? ? ? 4.771 1.173 -0.587 NBA KFK 26 KFK CAZ C20 C 0 1 Y N N ? ? ? 4.151 0.524 0.358 CAZ KFK 27 KFK CAT C21 C 0 1 Y N N ? ? ? 3.073 -0.242 -0.261 CAT KFK 28 KFK CAS C22 C 0 1 Y N N ? ? ? 2.089 -1.103 0.233 CAS KFK 29 KFK CBD C23 C 0 1 N N N ? ? ? 4.488 0.557 1.826 CBD KFK 30 KFK NBE N5 N 0 1 N N N ? ? ? 3.738 1.639 2.477 NBE KFK 31 KFK CBF C24 C 0 1 N N N ? ? ? 2.294 1.366 2.455 CBF KFK 32 KFK CBG C25 C 0 1 N N N ? ? ? 4.212 1.858 3.850 CBG KFK 33 KFK H1 H1 H 0 1 N N N ? ? ? -0.184 -5.446 1.674 H1 KFK 34 KFK H2 H2 H 0 1 N N N ? ? ? 1.549 -3.922 0.827 H2 KFK 35 KFK H3 H3 H 0 1 N N N ? ? ? -2.736 -0.324 0.279 H3 KFK 36 KFK H4 H4 H 0 1 N N N ? ? ? -1.062 0.269 0.155 H4 KFK 37 KFK H5 H5 H 0 1 N N N ? ? ? -1.565 1.222 -2.079 H5 KFK 38 KFK H6 H6 H 0 1 N N N ? ? ? -3.239 0.629 -1.955 H6 KFK 39 KFK H7 H7 H 0 1 N N N ? ? ? -0.320 3.871 -1.593 H7 KFK 40 KFK H8 H8 H 0 1 N N N ? ? ? 0.073 3.955 0.141 H8 KFK 41 KFK H9 H9 H 0 1 N N N ? ? ? -0.016 2.376 -0.676 H9 KFK 42 KFK H10 H10 H 0 1 N N N ? ? ? -5.532 5.062 0.411 H10 KFK 43 KFK H11 H11 H 0 1 N N N ? ? ? -5.733 3.687 1.524 H11 KFK 44 KFK H12 H12 H 0 1 N N N ? ? ? -4.636 5.024 1.948 H12 KFK 45 KFK H13 H13 H 0 1 N N N ? ? ? -5.757 1.937 -1.203 H13 KFK 46 KFK H14 H14 H 0 1 N N N ? ? ? -4.936 0.619 -0.332 H14 KFK 47 KFK H15 H15 H 0 1 N N N ? ? ? -5.877 1.831 0.570 H15 KFK 48 KFK H16 H16 H 0 1 N N N ? ? ? 0.560 -1.867 -2.694 H16 KFK 49 KFK H17 H17 H 0 1 N N N ? ? ? 2.264 -0.358 -3.565 H17 KFK 50 KFK H18 H18 H 0 1 N N N ? ? ? 4.079 2.385 -3.302 H18 KFK 51 KFK H19 H19 H 0 1 N N N ? ? ? 5.683 1.644 -3.084 H19 KFK 52 KFK H20 H20 H 0 1 N N N ? ? ? 4.389 0.739 -3.905 H20 KFK 53 KFK H21 H21 H 0 1 N N N ? ? ? 2.034 -1.317 1.290 H21 KFK 54 KFK H22 H22 H 0 1 N N N ? ? ? 4.220 -0.396 2.282 H22 KFK 55 KFK H23 H23 H 0 1 N N N ? ? ? 5.557 0.731 1.950 H23 KFK 56 KFK H25 H25 H 0 1 N N N ? ? ? 2.093 0.434 2.984 H25 KFK 57 KFK H26 H26 H 0 1 N N N ? ? ? 1.763 2.183 2.943 H26 KFK 58 KFK H27 H27 H 0 1 N N N ? ? ? 1.957 1.278 1.423 H27 KFK 59 KFK H28 H28 H 0 1 N N N ? ? ? 5.268 2.127 3.831 H28 KFK 60 KFK H29 H29 H 0 1 N N N ? ? ? 3.639 2.664 4.308 H29 KFK 61 KFK H30 H30 H 0 1 N N N ? ? ? 4.080 0.944 4.429 H30 KFK 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 KFK CBC NBB SING N N 1 KFK CBG NBE SING N N 2 KFK NBA NBB SING Y N 3 KFK NBA CAZ DOUB Y N 4 KFK NBB CAU SING Y N 5 KFK CAZ CBD SING N N 6 KFK CAZ CAT SING Y N 7 KFK CAU CAV DOUB Y N 8 KFK CAU CAT SING Y N 9 KFK NBE CBD SING N N 10 KFK NBE CBF SING N N 11 KFK CAV CAW SING Y N 12 KFK CAT CAS DOUB Y N 13 KFK CAJ CAC SING N N 14 KFK CAK NAB SING N N 15 KFK CAW CAR DOUB Y N 16 KFK CAS CAR SING Y N 17 KFK CAC NAB SING Y N 18 KFK CAC CAD DOUB Y N 19 KFK NAB NAA SING Y N 20 KFK CAR CAQ SING N N 21 KFK CAD CAF SING N N 22 KFK CAD CAE SING Y N 23 KFK NAA CAE DOUB Y N 24 KFK CAF CAG SING N N 25 KFK CAQ CAP DOUB Y N 26 KFK CAQ CAI SING Y N 27 KFK CAG OAH SING N N 28 KFK CAE CAL SING N N 29 KFK OAH CAI SING N N 30 KFK CAP CAO SING Y N 31 KFK CAI CAM DOUB Y N 32 KFK CAO CAN DOUB Y N 33 KFK CAM CAN SING Y N 34 KFK CAM FAX SING N N 35 KFK CAN FAY SING N N 36 KFK CAO H1 SING N N 37 KFK CAP H2 SING N N 38 KFK CAG H3 SING N N 39 KFK CAG H4 SING N N 40 KFK CAF H5 SING N N 41 KFK CAF H6 SING N N 42 KFK CAL H7 SING N N 43 KFK CAL H8 SING N N 44 KFK CAL H9 SING N N 45 KFK CAK H10 SING N N 46 KFK CAK H11 SING N N 47 KFK CAK H12 SING N N 48 KFK CAJ H13 SING N N 49 KFK CAJ H14 SING N N 50 KFK CAJ H15 SING N N 51 KFK CAW H16 SING N N 52 KFK CAV H17 SING N N 53 KFK CBC H18 SING N N 54 KFK CBC H19 SING N N 55 KFK CBC H20 SING N N 56 KFK CAS H21 SING N N 57 KFK CBD H22 SING N N 58 KFK CBD H23 SING N N 59 KFK CBF H25 SING N N 60 KFK CBF H26 SING N N 61 KFK CBF H27 SING N N 62 KFK CBG H28 SING N N 63 KFK CBG H29 SING N N 64 KFK CBG H30 SING N N 65 # # 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 KFK SMILES ACDLabs 12.01 "Fc1c(F)c(c(cc1)c3ccc2c(c(nn2C)CN(C)C)c3)OCCc4c(C)nn(C)c4C" KFK InChI InChI 1.03 "InChI=1S/C25H29F2N5O/c1-15-18(16(2)31(5)28-15)11-12-33-25-19(8-9-21(26)24(25)27)17-7-10-23-20(13-17)22(14-30(3)4)29-32(23)6/h7-10,13H,11-12,14H2,1-6H3" KFK InChIKey InChI 1.03 SOXNKJCQBRQUMS-UHFFFAOYSA-N KFK SMILES_CANONICAL CACTVS 3.385 "CN(C)Cc1nn(C)c2ccc(cc12)c3ccc(F)c(F)c3OCCc4c(C)nn(C)c4C" KFK SMILES CACTVS 3.385 "CN(C)Cc1nn(C)c2ccc(cc12)c3ccc(F)c(F)c3OCCc4c(C)nn(C)c4C" KFK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(n(n1)C)C)CCOc2c(ccc(c2F)F)c3ccc4c(c3)c(nn4C)CN(C)C" KFK SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c(n(n1)C)C)CCOc2c(ccc(c2F)F)c3ccc4c(c3)c(nn4C)CN(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 KFK "SYSTEMATIC NAME" ACDLabs 12.01 "1-(5-{3,4-difluoro-2-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]phenyl}-1-methyl-1H-indazol-3-yl)-N,N-dimethylmethanamine" KFK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[5-[3,4-bis(fluoranyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-N,N-dimethyl-methanamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KFK "Create component" 2017-01-12 EBI KFK "Initial release" 2018-02-14 RCSB ##