data_EU4 # _chem_comp.id EU4 _chem_comp.name "1-(propan-2-yl)-3-({3-[3-(trifluoromethyl)phenyl]isoquinolin-8-yl}ethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H19 F3 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-31 _chem_comp.pdbx_modified_date 2018-02-16 _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 472.464 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EU4 _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 6CAD _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 EU4 C10 C1 C 0 1 Y N N -14.924 5.000 6.572 0.525 2.070 0.002 C10 EU4 1 EU4 N12 N1 N 0 1 Y N N -15.030 4.858 4.175 2.173 0.394 0.001 N12 EU4 2 EU4 C13 C2 C 0 1 Y N N -14.111 5.846 4.078 3.150 1.301 0.007 C13 EU4 3 EU4 C15 C3 C 0 1 Y N N -14.005 5.990 6.488 1.533 3.069 0.002 C15 EU4 4 EU4 C17 C4 C 0 1 Y N N -13.900 6.134 8.916 -0.146 4.786 -0.004 C17 EU4 5 EU4 C20 C5 C 0 1 Y N N -14.592 6.631 1.740 4.858 -0.515 0.004 C20 EU4 6 EU4 C21 C6 C 0 1 Y N N -14.186 7.078 0.495 6.174 -0.933 -0.001 C21 EU4 7 EU4 C22 C7 C 0 1 Y N N -12.841 7.228 0.221 7.197 -0.002 -0.000 C22 EU4 8 EU4 C24 C8 C 0 1 Y N N -12.303 6.486 2.442 5.597 1.780 0.014 C24 EU4 9 EU4 C01 C9 C 0 1 N N N -19.745 -2.457 6.939 -4.544 -4.251 -1.242 C01 EU4 10 EU4 C02 C10 C 0 1 N N N -19.009 -2.055 8.213 -5.177 -3.631 0.006 C02 EU4 11 EU4 C03 C11 C 0 1 N N N -17.579 -2.586 8.222 -4.546 -4.245 1.257 C03 EU4 12 EU4 C06 C12 C 0 1 Y N N -18.195 1.394 8.255 -3.840 -0.258 0.001 C06 EU4 13 EU4 C07 C13 C 0 1 N N N -17.208 2.556 8.099 -2.789 0.714 0.001 C07 EU4 14 EU4 C08 C14 C 0 1 N N N -16.406 3.428 7.974 -1.927 1.512 0.000 C08 EU4 15 EU4 C09 C15 C 0 1 Y N N -15.364 4.543 7.853 -0.876 2.484 -0.001 C09 EU4 16 EU4 C11 C16 C 0 1 Y N N -15.447 4.421 5.381 0.902 0.723 -0.001 C11 EU4 17 EU4 C14 C17 C 0 1 Y N N -13.586 6.425 5.220 2.876 2.657 0.004 C14 EU4 18 EU4 C16 C18 C 0 1 Y N N -13.472 6.577 7.674 1.167 4.424 -0.002 C16 EU4 19 EU4 C18 C19 C 0 1 Y N N -14.846 5.116 9.005 -1.166 3.845 -0.003 C18 EU4 20 EU4 C19 C20 C 0 1 Y N N -13.650 6.332 2.712 4.562 0.846 0.008 C19 EU4 21 EU4 C23 C21 C 0 1 Y N N -11.897 6.932 1.194 6.909 1.351 0.004 C23 EU4 22 EU4 C25 C22 C 0 1 N N N -15.232 7.402 -0.575 6.495 -2.405 -0.005 C25 EU4 23 EU4 C29 C23 C 0 1 Y N N -19.599 1.469 8.595 -5.279 0.018 -0.001 C29 EU4 24 EU4 C30 C24 C 0 1 Y N N -20.035 0.160 8.609 -5.924 -1.232 0.000 C30 EU4 25 EU4 C32 C25 C 0 1 Y N N -22.187 0.848 9.167 -7.954 -0.148 -0.005 C32 EU4 26 EU4 C34 C26 C 0 1 Y N N -20.555 2.469 8.890 -6.066 1.180 -0.004 C34 EU4 27 EU4 F26 F1 F 0 1 N N N -14.898 8.572 -1.197 7.713 -2.618 0.650 F26 EU4 28 EU4 F27 F2 F 0 1 N N N -15.269 6.394 -1.495 5.481 -3.106 0.655 F27 EU4 29 EU4 F28 F3 F 0 1 N N N -16.458 7.531 0.009 6.592 -2.857 -1.326 F28 EU4 30 EU4 N04 N2 N 0 1 Y N N -18.976 -0.617 8.306 -4.948 -2.184 0.003 N04 EU4 31 EU4 N05 N3 N 0 1 Y N N -17.881 0.125 8.094 -3.693 -1.566 -0.002 N05 EU4 32 EU4 N31 N4 N 0 1 Y N N -21.332 -0.121 8.898 -7.257 -1.263 -0.002 N31 EU4 33 EU4 N33 N5 N 0 1 Y N N -21.814 2.128 9.166 -7.389 1.047 -0.005 N33 EU4 34 EU4 N35 N6 N 0 1 N N N -20.174 3.860 8.893 -5.481 2.432 -0.005 N35 EU4 35 EU4 H1 H1 H 0 1 N N N -13.500 6.579 9.815 -0.400 5.836 -0.006 H1 EU4 36 EU4 H2 H2 H 0 1 N N N -15.644 6.515 1.955 4.059 -1.243 -0.000 H2 EU4 37 EU4 H3 H3 H 0 1 N N N -12.524 7.576 -0.751 8.225 -0.333 -0.004 H3 EU4 38 EU4 H4 H4 H 0 1 N N N -11.569 6.259 3.201 5.373 2.836 0.017 H4 EU4 39 EU4 H5 H5 H 0 1 N N N -20.770 -2.059 6.966 -4.994 -3.813 -2.133 H5 EU4 40 EU4 H6 H6 H 0 1 N N N -19.216 -2.048 6.066 -3.472 -4.053 -1.241 H6 EU4 41 EU4 H7 H7 H 0 1 N N N -19.780 -3.554 6.866 -4.715 -5.327 -1.240 H7 EU4 42 EU4 H8 H8 H 0 1 N N N -19.546 -2.473 9.077 -6.249 -3.829 0.005 H8 EU4 43 EU4 H9 H9 H 0 1 N N N -17.079 -2.278 9.152 -3.474 -4.048 1.257 H9 EU4 44 EU4 H10 H10 H 0 1 N N N -17.595 -3.684 8.160 -4.997 -3.804 2.145 H10 EU4 45 EU4 H11 H11 H 0 1 N N N -17.031 -2.179 7.359 -4.717 -5.322 1.259 H11 EU4 46 EU4 H12 H12 H 0 1 N N N -16.180 3.630 5.443 0.146 -0.048 -0.005 H12 EU4 47 EU4 H13 H13 H 0 1 N N N -12.852 7.213 5.136 3.676 3.382 0.009 H13 EU4 48 EU4 H14 H14 H 0 1 N N N -12.737 7.365 7.604 1.933 5.186 -0.001 H14 EU4 49 EU4 H15 H15 H 0 1 N N N -15.177 4.772 9.974 -2.195 4.173 -0.005 H15 EU4 50 EU4 H16 H16 H 0 1 N N N -10.845 7.049 0.979 7.712 2.073 0.005 H16 EU4 51 EU4 H17 H17 H 0 1 N N N -23.213 0.598 9.393 -9.032 -0.211 -0.007 H17 EU4 52 EU4 H18 H18 H 0 1 N N N -20.969 4.423 9.120 -4.514 2.515 -0.003 H18 EU4 53 EU4 H19 H19 H 0 1 N N N -19.456 4.007 9.573 -6.036 3.227 -0.007 H19 EU4 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 EU4 F27 C25 SING N N 1 EU4 F26 C25 SING N N 2 EU4 C25 F28 SING N N 3 EU4 C25 C21 SING N N 4 EU4 C22 C21 DOUB Y N 5 EU4 C22 C23 SING Y N 6 EU4 C21 C20 SING Y N 7 EU4 C23 C24 DOUB Y N 8 EU4 C20 C19 DOUB Y N 9 EU4 C24 C19 SING Y N 10 EU4 C19 C13 SING N N 11 EU4 C13 N12 DOUB Y N 12 EU4 C13 C14 SING Y N 13 EU4 N12 C11 SING Y N 14 EU4 C14 C15 DOUB Y N 15 EU4 C11 C10 DOUB Y N 16 EU4 C15 C10 SING Y N 17 EU4 C15 C16 SING Y N 18 EU4 C10 C09 SING Y N 19 EU4 C01 C02 SING N N 20 EU4 C16 C17 DOUB Y N 21 EU4 C09 C08 SING N N 22 EU4 C09 C18 DOUB Y N 23 EU4 C08 C07 TRIP N N 24 EU4 N05 C06 DOUB Y N 25 EU4 N05 N04 SING Y N 26 EU4 C07 C06 SING N N 27 EU4 C02 C03 SING N N 28 EU4 C02 N04 SING N N 29 EU4 C06 C29 SING Y N 30 EU4 N04 C30 SING Y N 31 EU4 C29 C30 DOUB Y N 32 EU4 C29 C34 SING Y N 33 EU4 C30 N31 SING Y N 34 EU4 C34 N35 SING N N 35 EU4 C34 N33 DOUB Y N 36 EU4 N31 C32 DOUB Y N 37 EU4 C17 C18 SING Y N 38 EU4 N33 C32 SING Y N 39 EU4 C17 H1 SING N N 40 EU4 C20 H2 SING N N 41 EU4 C22 H3 SING N N 42 EU4 C24 H4 SING N N 43 EU4 C01 H5 SING N N 44 EU4 C01 H6 SING N N 45 EU4 C01 H7 SING N N 46 EU4 C02 H8 SING N N 47 EU4 C03 H9 SING N N 48 EU4 C03 H10 SING N N 49 EU4 C03 H11 SING N N 50 EU4 C11 H12 SING N N 51 EU4 C14 H13 SING N N 52 EU4 C16 H14 SING N N 53 EU4 C18 H15 SING N N 54 EU4 C23 H16 SING N N 55 EU4 C32 H17 SING N N 56 EU4 N35 H18 SING N N 57 EU4 N35 H19 SING N N 58 # 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 EU4 SMILES ACDLabs 12.01 "c34c(C#Cc2c1c(ncnc1N)n(C(C)C)n2)cccc3cc(nc4)c5cc(ccc5)C(F)(F)F" EU4 InChI InChI 1.03 "InChI=1S/C26H19F3N6/c1-15(2)35-25-23(24(30)32-14-33-25)21(34-35)10-9-16-5-3-6-17-12-22(31-13-20(16)17)18-7-4-8-19(11-18)26(27,28)29/h3-8,11-15H,1-2H3,(H2,30,32,33)" EU4 InChIKey InChI 1.03 OFBWCZMTFNTSHE-UHFFFAOYSA-N EU4 SMILES_CANONICAL CACTVS 3.385 "CC(C)n1nc(C#Cc2cccc3cc(ncc23)c4cccc(c4)C(F)(F)F)c5c(N)ncnc15" EU4 SMILES CACTVS 3.385 "CC(C)n1nc(C#Cc2cccc3cc(ncc23)c4cccc(c4)C(F)(F)F)c5c(N)ncnc15" EU4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)n1c2c(c(n1)C#Cc3cccc4c3cnc(c4)c5cccc(c5)C(F)(F)F)c(ncn2)N" EU4 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)n1c2c(c(n1)C#Cc3cccc4c3cnc(c4)c5cccc(c5)C(F)(F)F)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 EU4 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(propan-2-yl)-3-({3-[3-(trifluoromethyl)phenyl]isoquinolin-8-yl}ethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" EU4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-propan-2-yl-3-[2-[3-[3-(trifluoromethyl)phenyl]isoquinolin-8-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-4-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 EU4 "Create component" 2018-01-31 RCSB EU4 "Initial release" 2018-02-21 RCSB #