data_FEU # _chem_comp.id FEU _chem_comp.name "4-chloranyl-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 Cl F3 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-03 _chem_comp.pdbx_modified_date 2020-07-03 _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 357.718 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FEU _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 7C04 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 FEU C13 C1 C 0 1 Y N N 77.958 -107.560 90.311 -1.061 0.405 -1.266 C13 FEU 1 FEU C15 C2 C 0 1 Y N N 79.943 -106.538 91.231 -2.483 -1.393 -0.575 C15 FEU 2 FEU C17 C3 C 0 1 Y N N 78.455 -105.200 89.853 -3.007 0.853 0.067 C17 FEU 3 FEU C24 C4 C 0 1 N N N 76.106 -105.065 88.217 -2.484 3.506 0.070 C24 FEU 4 FEU C01 C5 C 0 1 Y N N 72.517 -107.536 91.664 4.104 -0.233 0.672 C01 FEU 5 FEU N02 N1 N 0 1 Y N N 71.977 -107.532 90.434 4.200 -1.472 0.223 N02 FEU 6 FEU C03 C6 C 0 1 Y N N 72.679 -107.843 89.332 3.336 -1.949 -0.668 C03 FEU 7 FEU N04 N2 N 0 1 Y N N 73.974 -108.149 89.407 2.344 -1.223 -1.153 N04 FEU 8 FEU C05 C7 C 0 1 Y N N 74.620 -108.170 90.624 2.172 0.035 -0.756 C05 FEU 9 FEU C06 C8 C 0 1 Y N N 73.906 -107.849 91.807 3.070 0.576 0.189 C06 FEU 10 FEU CL7 CL1 CL 0 0 N N N 71.590 -107.144 93.056 5.234 0.375 1.842 CL7 FEU 11 FEU N08 N3 N 0 1 N N N 72.024 -107.830 88.099 3.483 -3.254 -1.105 N08 FEU 12 FEU N09 N4 N 0 1 Y N N 75.886 -108.442 91.025 1.278 1.019 -1.054 N09 FEU 13 FEU N10 N5 N 0 1 Y N N 76.009 -108.320 92.329 1.591 2.166 -0.317 N10 FEU 14 FEU C11 C9 C 0 1 Y N N 74.856 -107.975 92.895 2.636 1.946 0.430 C11 FEU 15 FEU C12 C10 C 0 1 N N N 77.001 -108.783 90.148 0.163 0.895 -1.997 C12 FEU 16 FEU C14 C11 C 0 1 Y N N 79.107 -107.658 91.077 -1.360 -0.943 -1.246 C14 FEU 17 FEU C16 C12 C 0 1 Y N N 79.605 -105.307 90.611 -3.308 -0.495 0.076 C16 FEU 18 FEU C18 C13 C 0 1 Y N N 77.618 -106.315 89.700 -1.885 1.308 -0.609 C18 FEU 19 FEU C19 C14 C 0 1 N N N 80.498 -104.096 90.799 -4.537 -0.988 0.796 C19 FEU 20 FEU F20 F1 F 0 1 N N N 81.735 -104.348 90.419 -4.314 -2.287 1.264 F20 FEU 21 FEU F21 F2 F 0 1 N N N 80.024 -103.073 90.106 -4.814 -0.144 1.876 F21 FEU 22 FEU F22 F3 F 0 1 N N N 80.488 -103.776 92.092 -5.624 -0.990 -0.085 F22 FEU 23 FEU O23 O1 O 0 1 N N N 76.416 -106.262 88.925 -1.592 2.635 -0.628 O23 FEU 24 FEU H1 H1 H 0 1 N N N 80.844 -106.615 91.822 -2.715 -2.448 -0.560 H1 FEU 25 FEU H2 H2 H 0 1 N N N 78.202 -104.262 89.381 -3.652 1.554 0.576 H2 FEU 26 FEU H3 H3 H 0 1 N N N 75.156 -105.193 87.677 -2.514 3.227 1.124 H3 FEU 27 FEU H4 H4 H 0 1 N N N 76.014 -104.232 88.929 -2.136 4.534 -0.024 H4 FEU 28 FEU H5 H5 H 0 1 N N N 76.909 -104.846 87.498 -3.483 3.420 -0.356 H5 FEU 29 FEU H6 H6 H 0 1 N N N 72.670 -108.073 87.375 2.864 -3.620 -1.756 H6 FEU 30 FEU H7 H7 H 0 1 N N N 71.275 -108.492 88.113 4.205 -3.803 -0.761 H7 FEU 31 FEU H8 H8 H 0 1 N N N 74.667 -107.821 93.947 3.097 2.652 1.105 H8 FEU 32 FEU H9 H9 H 0 1 N N N 76.667 -108.888 89.105 0.427 0.184 -2.780 H9 FEU 33 FEU H10 H10 H 0 1 N N N 77.489 -109.714 90.472 -0.045 1.867 -2.444 H10 FEU 34 FEU H11 H11 H 0 1 N N N 79.361 -108.593 91.555 -0.717 -1.647 -1.754 H11 FEU 35 # # 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 FEU N08 C03 SING N N 1 FEU C24 O23 SING N N 2 FEU O23 C18 SING N N 3 FEU C03 N04 DOUB Y N 4 FEU C03 N02 SING Y N 5 FEU N04 C05 SING Y N 6 FEU C18 C17 DOUB Y N 7 FEU C18 C13 SING Y N 8 FEU C17 C16 SING Y N 9 FEU F21 C19 SING N N 10 FEU C12 C13 SING N N 11 FEU C12 N09 SING N N 12 FEU C13 C14 DOUB Y N 13 FEU F20 C19 SING N N 14 FEU N02 C01 DOUB Y N 15 FEU C16 C19 SING N N 16 FEU C16 C15 DOUB Y N 17 FEU C05 N09 SING Y N 18 FEU C05 C06 DOUB Y N 19 FEU C19 F22 SING N N 20 FEU N09 N10 SING Y N 21 FEU C14 C15 SING Y N 22 FEU C01 C06 SING Y N 23 FEU C01 CL7 SING N N 24 FEU C06 C11 SING Y N 25 FEU N10 C11 DOUB Y N 26 FEU C15 H1 SING N N 27 FEU C17 H2 SING N N 28 FEU C24 H3 SING N N 29 FEU C24 H4 SING N N 30 FEU C24 H5 SING N N 31 FEU N08 H6 SING N N 32 FEU N08 H7 SING N N 33 FEU C11 H8 SING N N 34 FEU C12 H9 SING N N 35 FEU C12 H10 SING N N 36 FEU C14 H11 SING N N 37 # # 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 FEU InChI InChI 1.03 "InChI=1S/C14H11ClF3N5O/c1-24-10-4-8(14(16,17)18)3-2-7(10)6-23-12-9(5-20-23)11(15)21-13(19)22-12/h2-5H,6H2,1H3,(H2,19,21,22)" FEU InChIKey InChI 1.03 CRNFGOLKBZYMGM-UHFFFAOYSA-N FEU SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1Cn2ncc3c(Cl)nc(N)nc23)C(F)(F)F" FEU SMILES CACTVS 3.385 "COc1cc(ccc1Cn2ncc3c(Cl)nc(N)nc23)C(F)(F)F" FEU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1Cn2c3c(cn2)c(nc(n3)N)Cl)C(F)(F)F" FEU SMILES "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1Cn2c3c(cn2)c(nc(n3)N)Cl)C(F)(F)F" # _pdbx_chem_comp_identifier.comp_id FEU _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-chloranyl-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-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 FEU "Create component" 2020-05-03 PDBJ FEU "Initial release" 2020-07-08 RCSB ##