data_KZP # _chem_comp.id KZP _chem_comp.name "5-[(4-amino-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-(4-chlorophenyl)-6-methylisoquinolin-1-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H20 Cl N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-28 _chem_comp.pdbx_modified_date 2019-06-14 _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 453.926 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KZP _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 6NSQ _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 KZP C10 C1 C 0 1 Y N N -4.260 -27.768 4.806 -0.712 -0.824 0.039 C10 KZP 1 KZP C13 C2 C 0 1 Y N N -3.280 -29.470 6.664 -3.096 0.562 0.130 C13 KZP 2 KZP N14 N1 N 0 1 N N N -2.760 -30.356 7.623 -4.311 1.226 0.175 N14 KZP 3 KZP C16 C3 C 0 1 Y N N -1.371 -28.566 8.655 -6.633 0.938 0.769 C16 KZP 4 KZP C30 C4 C 0 1 Y N N -8.739 -21.718 1.744 8.092 0.495 -0.214 C30 KZP 5 KZP C32 C5 C 0 1 Y N N -8.314 -23.241 3.473 5.939 1.322 -0.139 C32 KZP 6 KZP C15 C6 C 0 1 Y N N -1.657 -29.928 8.407 -5.505 0.504 0.085 C15 KZP 7 KZP C01 C7 C 0 1 N N N -6.095 -25.428 -1.685 6.490 -4.037 1.255 C01 KZP 8 KZP C02 C8 C 0 1 N N N -7.454 -24.947 -1.155 6.250 -3.561 -0.178 C02 KZP 9 KZP C05 C9 C 0 1 Y N N -7.454 -25.576 2.480 4.131 -0.616 -0.106 C05 KZP 10 KZP C06 C10 C 0 1 N N N -7.191 -26.527 3.505 2.875 0.070 -0.059 C06 KZP 11 KZP C07 C11 C 0 1 N N N -6.946 -27.328 4.373 1.846 0.633 -0.021 C07 KZP 12 KZP C08 C12 C 0 1 Y N N -6.568 -28.256 5.384 0.590 1.320 0.025 C08 KZP 13 KZP C09 C13 C 0 1 Y N N -5.190 -28.468 5.594 -0.666 0.578 0.055 C09 KZP 14 KZP C11 C14 C 0 1 Y N N -2.924 -27.950 4.986 -1.926 -1.442 0.069 C11 KZP 15 KZP C17 C15 C 0 1 Y N N -0.291 -28.173 9.415 -7.811 0.224 0.678 C17 KZP 16 KZP C18 C16 C 0 1 Y N N 0.515 -29.156 9.946 -7.870 -0.921 -0.098 C18 KZP 17 KZP C20 C17 C 0 1 Y N N 0.260 -30.500 9.726 -6.749 -1.352 -0.785 C20 KZP 18 KZP C21 C18 C 0 1 Y N N -0.825 -30.901 8.955 -5.565 -0.648 -0.689 C21 KZP 19 KZP C22 C19 C 0 1 Y N N -4.695 -29.341 6.542 -1.887 1.295 0.101 C22 KZP 20 KZP C23 C20 C 0 1 Y N N -5.576 -30.090 7.380 -1.865 2.695 0.118 C23 KZP 21 KZP C24 C21 C 0 1 Y N N -6.921 -29.907 7.203 -0.681 3.371 0.089 C24 KZP 22 KZP C25 C22 C 0 1 Y N N -7.399 -28.992 6.209 0.538 2.711 0.043 C25 KZP 23 KZP C26 C23 C 0 1 N N N -8.849 -28.815 6.042 1.817 3.507 0.014 C26 KZP 24 KZP C27 C24 C 0 1 Y N N -7.925 -24.206 2.508 5.459 0.003 -0.139 C27 KZP 25 KZP C28 C25 C 0 1 Y N N -7.995 -23.776 1.134 6.389 -1.052 -0.170 C28 KZP 26 KZP N03 N2 N 0 1 Y N N -7.578 -24.856 0.348 5.675 -2.214 -0.156 N03 KZP 27 KZP N04 N3 N 0 1 Y N N -7.257 -25.919 1.165 4.307 -1.920 -0.117 N04 KZP 28 KZP N12 N4 N 0 1 Y N N -2.386 -28.803 5.901 -3.060 -0.757 0.112 N12 KZP 29 KZP N29 N5 N 0 1 Y N N -8.402 -22.527 0.722 7.688 -0.757 -0.212 N29 KZP 30 KZP N31 N6 N 0 1 Y N N -8.718 -22.005 3.093 7.254 1.515 -0.177 N31 KZP 31 KZP N33 N7 N 0 1 N N N -8.289 -23.533 4.850 5.066 2.392 -0.100 N33 KZP 32 KZP CL1 CL1 CL 0 0 N N N 1.856 -28.658 10.898 -9.353 -1.817 -0.209 CL1 KZP 33 KZP H1 H1 H 0 1 N N N -4.609 -27.079 4.051 0.199 -1.403 -0.000 H1 KZP 34 KZP H2 H2 H 0 1 N N N -3.157 -31.265 7.750 -4.333 2.191 0.269 H2 KZP 35 KZP H3 H3 H 0 1 N N N -2.019 -27.810 8.236 -6.588 1.831 1.375 H3 KZP 36 KZP H4 H4 H 0 1 N N N -9.065 -20.724 1.475 9.153 0.697 -0.244 H4 KZP 37 KZP H5 H5 H 0 1 N N N -6.119 -25.456 -2.784 7.180 -3.355 1.754 H5 KZP 38 KZP H6 H6 H 0 1 N N N -5.306 -24.737 -1.352 5.544 -4.055 1.796 H6 KZP 39 KZP H7 H7 H 0 1 N N N -5.886 -26.436 -1.297 6.919 -5.039 1.239 H7 KZP 40 KZP H8 H8 H 0 1 N N N -7.643 -23.946 -1.571 7.197 -3.542 -0.719 H8 KZP 41 KZP H9 H9 H 0 1 N N N -8.223 -25.646 -1.516 5.561 -4.242 -0.677 H9 KZP 42 KZP H10 H10 H 0 1 N N N -2.248 -27.382 4.364 -1.966 -2.521 0.056 H10 KZP 43 KZP H11 H11 H 0 1 N N N -0.083 -27.128 9.589 -8.688 0.558 1.214 H11 KZP 44 KZP H12 H12 H 0 1 N N N 0.912 -31.245 10.159 -6.798 -2.245 -1.390 H12 KZP 45 KZP H13 H13 H 0 1 N N N -1.019 -31.949 8.784 -4.689 -0.987 -1.222 H13 KZP 46 KZP H14 H14 H 0 1 N N N -5.196 -30.774 8.124 -2.794 3.244 0.153 H14 KZP 47 KZP H15 H15 H 0 1 N N N -7.624 -30.454 7.814 -0.693 4.450 0.101 H15 KZP 48 KZP H16 H16 H 0 1 N N N -9.224 -29.537 5.302 2.095 3.711 -1.020 H16 KZP 49 KZP H17 H17 H 0 1 N N N -9.352 -28.983 7.006 1.672 4.449 0.543 H17 KZP 50 KZP H18 H18 H 0 1 N N N -9.056 -27.792 5.693 2.611 2.937 0.497 H18 KZP 51 KZP H19 H19 H 0 1 N N N -8.592 -22.732 5.367 4.109 2.238 -0.072 H19 KZP 52 KZP H20 H20 H 0 1 N N N -8.899 -24.302 5.039 5.411 3.299 -0.100 H20 KZP 53 # # 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 KZP C01 C02 SING N N 1 KZP C02 N03 SING N N 2 KZP N03 C28 SING Y N 3 KZP N03 N04 SING Y N 4 KZP N29 C28 DOUB Y N 5 KZP N29 C30 SING Y N 6 KZP C28 C27 SING Y N 7 KZP N04 C05 DOUB Y N 8 KZP C30 N31 DOUB Y N 9 KZP C05 C27 SING Y N 10 KZP C05 C06 SING N N 11 KZP C27 C32 DOUB Y N 12 KZP N31 C32 SING Y N 13 KZP C32 N33 SING N N 14 KZP C06 C07 TRIP N N 15 KZP C07 C08 SING N N 16 KZP C10 C11 DOUB Y N 17 KZP C10 C09 SING Y N 18 KZP C11 N12 SING Y N 19 KZP C08 C09 DOUB Y N 20 KZP C08 C25 SING Y N 21 KZP C09 C22 SING Y N 22 KZP N12 C13 DOUB Y N 23 KZP C26 C25 SING N N 24 KZP C25 C24 DOUB Y N 25 KZP C22 C13 SING Y N 26 KZP C22 C23 DOUB Y N 27 KZP C13 N14 SING N N 28 KZP C24 C23 SING Y N 29 KZP N14 C15 SING N N 30 KZP C15 C16 DOUB Y N 31 KZP C15 C21 SING Y N 32 KZP C16 C17 SING Y N 33 KZP C21 C20 DOUB Y N 34 KZP C17 C18 DOUB Y N 35 KZP C20 C18 SING Y N 36 KZP C18 CL1 SING N N 37 KZP C10 H1 SING N N 38 KZP N14 H2 SING N N 39 KZP C16 H3 SING N N 40 KZP C30 H4 SING N N 41 KZP C01 H5 SING N N 42 KZP C01 H6 SING N N 43 KZP C01 H7 SING N N 44 KZP C02 H8 SING N N 45 KZP C02 H9 SING N N 46 KZP C11 H10 SING N N 47 KZP C17 H11 SING N N 48 KZP C20 H12 SING N N 49 KZP C21 H13 SING N N 50 KZP C23 H14 SING N N 51 KZP C24 H15 SING N N 52 KZP C26 H16 SING N N 53 KZP C26 H17 SING N N 54 KZP C26 H18 SING N N 55 KZP N33 H19 SING N N 56 KZP N33 H20 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 KZP SMILES ACDLabs 12.01 "c2cnc(Nc1ccc(Cl)cc1)c5c2c(C#Cc4c3c(N)ncnc3n(CC)n4)c(cc5)C" KZP InChI InChI 1.03 "InChI=1S/C25H20ClN7/c1-3-33-25-22(23(27)29-14-30-25)21(32-33)11-10-18-15(2)4-9-20-19(18)12-13-28-24(20)31-17-7-5-16(26)6-8-17/h4-9,12-14H,3H2,1-2H3,(H,28,31)(H2,27,29,30)" KZP InChIKey InChI 1.03 AZFFXPMHTGBCGM-UHFFFAOYSA-N KZP SMILES_CANONICAL CACTVS 3.385 "CCn1nc(C#Cc2c(C)ccc3c(Nc4ccc(Cl)cc4)nccc23)c5c(N)ncnc15" KZP SMILES CACTVS 3.385 "CCn1nc(C#Cc2c(C)ccc3c(Nc4ccc(Cl)cc4)nccc23)c5c(N)ncnc15" KZP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCn1c2c(c(n1)C#Cc3c(ccc4c3ccnc4Nc5ccc(cc5)Cl)C)c(ncn2)N" KZP SMILES "OpenEye OEToolkits" 2.0.7 "CCn1c2c(c(n1)C#Cc3c(ccc4c3ccnc4Nc5ccc(cc5)Cl)C)c(ncn2)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 KZP "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(4-amino-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-(4-chlorophenyl)-6-methylisoquinolin-1-amine" KZP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-[2-(4-azanyl-1-ethyl-pyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-~{N}-(4-chlorophenyl)-6-methyl-isoquinolin-1-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 KZP "Create component" 2019-01-28 RCSB KZP "Initial release" 2019-06-19 RCSB ##