data_KUY # _chem_comp.id KUY _chem_comp.name "5-amino-N-{5-[(4S)-4-aminoazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 F2 N7 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-17 _chem_comp.pdbx_modified_date 2019-11-22 _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 447.505 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KUY _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 6NO8 _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 KUY N2 N1 N 0 1 Y N N 20.356 -30.195 1.189 4.586 -1.645 -0.023 N2 KUY 1 KUY C10 C1 C 0 1 Y N N 22.459 -35.607 0.095 -1.340 -1.942 0.041 C10 KUY 2 KUY C4 C2 C 0 1 Y N N 21.130 -32.167 0.626 2.392 -1.743 -0.000 C4 KUY 3 KUY C1 C3 C 0 1 N N N 19.999 -29.011 1.968 5.962 -1.142 -0.055 C1 KUY 4 KUY C11 C4 C 0 1 Y N N 22.672 -36.638 -0.795 -2.361 -2.865 0.081 C11 KUY 5 KUY C13 C5 C 0 1 Y N N 22.982 -37.156 1.641 -3.021 -0.458 -0.007 C13 KUY 6 KUY C15 C6 C 0 1 Y N N 23.217 -37.698 3.002 -3.657 0.875 -0.054 C15 KUY 7 KUY C16 C7 C 0 1 Y N N 23.378 -36.855 4.106 -2.868 2.027 -0.107 C16 KUY 8 KUY C17 C8 C 0 1 Y N N 23.583 -37.387 5.368 -3.470 3.271 -0.151 C17 KUY 9 KUY C18 C9 C 0 1 Y N N 23.637 -38.756 5.553 -4.849 3.376 -0.143 C18 KUY 10 KUY C19 C10 C 0 1 Y N N 23.483 -39.597 4.467 -5.636 2.240 -0.090 C19 KUY 11 KUY C20 C11 C 0 1 Y N N 23.277 -39.076 3.204 -5.049 0.989 -0.052 C20 KUY 12 KUY C25 C12 C 0 1 N N N 22.215 -30.580 3.519 4.057 1.095 1.042 C25 KUY 13 KUY C26 C13 C 0 1 N N N 22.591 -30.880 4.972 3.296 2.323 1.577 C26 KUY 14 KUY C27 C14 C 0 1 N N S 22.731 -32.392 5.232 2.754 3.216 0.441 C27 KUY 15 KUY C29 C15 C 0 1 N N N 21.464 -33.044 5.734 3.734 3.394 -0.686 C29 KUY 16 KUY C3 C16 C 0 1 Y N N 20.940 -31.323 1.672 3.456 -0.889 -0.043 C3 KUY 17 KUY C31 C17 C 0 1 N N N 20.458 -33.169 4.564 3.473 2.306 -1.751 C31 KUY 18 KUY C32 C18 C 0 1 N N N 20.230 -31.889 3.906 4.010 1.013 -1.341 C32 KUY 19 KUY C5 C19 C 0 1 Y N N 20.610 -31.552 -0.516 2.894 -3.049 0.037 C5 KUY 20 KUY C8 C20 C 0 1 N N N 22.012 -34.266 -0.276 0.075 -2.325 0.043 C8 KUY 21 KUY F21 F1 F 0 1 N N N 23.128 -39.915 2.161 -5.820 -0.119 -0.007 F21 KUY 22 KUY F22 F2 F 0 1 N N N 23.330 -35.520 3.957 -1.521 1.926 -0.115 F22 KUY 23 KUY N14 N2 N 0 1 Y N N 22.605 -35.944 1.378 -1.745 -0.672 -0.005 N14 KUY 24 KUY N23 N3 N 0 1 N N N 22.573 -36.575 -2.171 -2.214 -4.237 0.132 N23 KUY 25 KUY N24 N4 N 0 1 N N N 21.337 -31.587 2.987 3.396 0.504 -0.097 N24 KUY 26 KUY N34 N5 N 0 1 N N N 23.787 -32.582 6.241 2.425 4.537 0.995 N34 KUY 27 KUY N6 N6 N 0 1 Y N N 20.163 -30.373 -0.181 4.202 -2.991 0.027 N6 KUY 28 KUY N7 N7 N 0 1 N N N 21.670 -33.461 0.752 1.029 -1.374 -0.002 N7 KUY 29 KUY O9 O1 O 0 1 N N N 21.919 -33.928 -1.443 0.387 -3.501 0.086 O9 KUY 30 KUY S12 S1 S 0 1 Y N N 23.133 -38.057 0.133 -3.889 -1.988 0.055 S12 KUY 31 KUY H1 H1 H 0 1 N N N 19.545 -28.259 1.306 6.312 -0.977 0.964 H1 KUY 32 KUY H2 H2 H 0 1 N N N 19.280 -29.291 2.752 6.605 -1.872 -0.546 H2 KUY 33 KUY H3 H3 H 0 1 N N N 20.904 -28.591 2.433 5.992 -0.202 -0.606 H3 KUY 34 KUY H4 H4 H 0 1 N N N 23.702 -36.727 6.215 -2.862 4.162 -0.192 H4 KUY 35 KUY H5 H5 H 0 1 N N N 23.798 -39.165 6.539 -5.313 4.351 -0.177 H5 KUY 36 KUY H6 H6 H 0 1 N N N 23.524 -40.667 4.606 -6.712 2.331 -0.084 H6 KUY 37 KUY H7 H7 H 0 1 N N N 23.131 -30.547 2.911 5.062 1.400 0.750 H7 KUY 38 KUY H8 H8 H 0 1 N N N 21.710 -29.604 3.474 4.129 0.350 1.834 H8 KUY 39 KUY H9 H9 H 0 1 N N N 23.550 -30.390 5.199 2.460 1.983 2.188 H9 KUY 40 KUY H10 H10 H 0 1 N N N 21.808 -30.477 5.632 3.970 2.912 2.199 H10 KUY 41 KUY H28 H11 H 0 1 N N N 23.033 -32.880 4.293 1.843 2.767 0.046 H28 KUY 42 KUY H11 H12 H 0 1 N N N 21.025 -32.428 6.533 3.603 4.380 -1.132 H11 KUY 43 KUY H12 H13 H 0 1 N N N 21.696 -34.044 6.128 4.751 3.298 -0.305 H12 KUY 44 KUY H13 H14 H 0 1 N N N 19.501 -33.543 4.956 2.398 2.212 -1.908 H13 KUY 45 KUY H14 H15 H 0 1 N N N 20.856 -33.882 3.827 3.944 2.605 -2.688 H14 KUY 46 KUY H15 H16 H 0 1 N N N 20.162 -31.097 4.666 3.836 0.292 -2.139 H15 KUY 47 KUY H16 H17 H 0 1 N N N 19.289 -31.935 3.339 5.084 1.113 -1.186 H16 KUY 48 KUY H17 H18 H 0 1 N N N 20.583 -31.980 -1.507 2.302 -3.952 0.073 H17 KUY 49 KUY H18 H19 H 0 1 N N N 22.805 -37.465 -2.563 -1.327 -4.629 0.144 H18 KUY 50 KUY H19 H20 H 0 1 N N N 21.638 -36.331 -2.427 -2.997 -4.808 0.158 H19 KUY 51 KUY H20 H21 H 0 1 N N N 23.898 -33.558 6.428 2.066 5.150 0.278 H20 KUY 52 KUY H21 H22 H 0 1 N N N 24.648 -32.209 5.896 1.773 4.455 1.761 H21 KUY 53 KUY H23 H24 H 0 1 N N N 21.812 -33.812 1.678 0.780 -0.438 -0.036 H23 KUY 54 # # 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 KUY N23 C11 SING N N 1 KUY O9 C8 DOUB N N 2 KUY C11 C10 DOUB Y N 3 KUY C11 S12 SING Y N 4 KUY C5 N6 DOUB Y N 5 KUY C5 C4 SING Y N 6 KUY C8 C10 SING N N 7 KUY C8 N7 SING N N 8 KUY N6 N2 SING Y N 9 KUY C10 N14 SING Y N 10 KUY S12 C13 SING Y N 11 KUY C4 N7 SING N N 12 KUY C4 C3 DOUB Y N 13 KUY N2 C3 SING Y N 14 KUY N2 C1 SING N N 15 KUY N14 C13 DOUB Y N 16 KUY C13 C15 SING N N 17 KUY C3 N24 SING N N 18 KUY F21 C20 SING N N 19 KUY N24 C25 SING N N 20 KUY N24 C32 SING N N 21 KUY C15 C20 DOUB Y N 22 KUY C15 C16 SING Y N 23 KUY C20 C19 SING Y N 24 KUY C25 C26 SING N N 25 KUY C32 C31 SING N N 26 KUY F22 C16 SING N N 27 KUY C16 C17 DOUB Y N 28 KUY C19 C18 DOUB Y N 29 KUY C31 C29 SING N N 30 KUY C26 C27 SING N N 31 KUY C27 C29 SING N N 32 KUY C27 N34 SING N N 33 KUY C17 C18 SING Y N 34 KUY C1 H1 SING N N 35 KUY C1 H2 SING N N 36 KUY C1 H3 SING N N 37 KUY C17 H4 SING N N 38 KUY C18 H5 SING N N 39 KUY C19 H6 SING N N 40 KUY C25 H7 SING N N 41 KUY C25 H8 SING N N 42 KUY C26 H9 SING N N 43 KUY C26 H10 SING N N 44 KUY C27 H28 SING N N 45 KUY C29 H11 SING N N 46 KUY C29 H12 SING N N 47 KUY C31 H13 SING N N 48 KUY C31 H14 SING N N 49 KUY C32 H15 SING N N 50 KUY C32 H16 SING N N 51 KUY C5 H17 SING N N 52 KUY N23 H18 SING N N 53 KUY N23 H19 SING N N 54 KUY N34 H20 SING N N 55 KUY N34 H21 SING N N 56 KUY N7 H23 SING N N 57 # # 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 KUY SMILES ACDLabs 12.01 "n3(c(c(NC(c2nc(c1c(cccc1F)F)sc2N)=O)cn3)N4CCC(CCC4)N)C" KUY InChI InChI 1.03 "InChI=1S/C20H23F2N7OS/c1-28-20(29-8-3-4-11(23)7-9-29)14(10-25-28)26-18(30)16-17(24)31-19(27-16)15-12(21)5-2-6-13(15)22/h2,5-6,10-11H,3-4,7-9,23-24H2,1H3,(H,26,30)/t11-/m0/s1" KUY InChIKey InChI 1.03 JEVIKKKBDOXJFA-NSHDSACASA-N KUY SMILES_CANONICAL CACTVS 3.385 "Cn1ncc(NC(=O)c2nc(sc2N)c3c(F)cccc3F)c1N4CCC[C@H](N)CC4" KUY SMILES CACTVS 3.385 "Cn1ncc(NC(=O)c2nc(sc2N)c3c(F)cccc3F)c1N4CCC[CH](N)CC4" KUY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F)N)N4CCC[C@@H](CC4)N" KUY SMILES "OpenEye OEToolkits" 2.0.6 "Cn1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F)N)N4CCCC(CC4)N" # # 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 KUY "SYSTEMATIC NAME" ACDLabs 12.01 "5-amino-N-{5-[(4S)-4-aminoazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide" KUY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-azanyl-~{N}-[5-[(4~{S})-4-azanylazepan-1-yl]-1-methyl-pyrazol-4-yl]-2-[2,6-bis(fluoranyl)phenyl]-1,3-thiazole-4-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 KUY "Create component" 2019-01-17 RCSB KUY "Initial release" 2019-11-27 RCSB ##