data_JWE # _chem_comp.id JWE _chem_comp.name "5-bromanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-8-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H8 Br F N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-05 _chem_comp.pdbx_modified_date 2020-05-01 _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 319.132 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JWE _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 6RA5 _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 JWE C1 C1 C 0 1 Y N N 21.612 35.307 -15.555 -0.701 1.149 -0.002 C1 JWE 1 JWE C2 C2 C 0 1 Y N N 22.414 34.280 -15.036 -1.385 -0.076 -0.001 C2 JWE 2 JWE C3 C3 C 0 1 Y N N 22.286 35.183 -12.915 0.590 -1.271 0.001 C3 JWE 3 JWE C7 C4 C 0 1 Y N N 22.757 35.153 -11.571 1.295 -2.499 0.001 C7 JWE 4 JWE C8 C5 C 0 1 Y N N 22.854 33.130 -15.861 -2.869 -0.077 -0.003 C8 JWE 5 JWE C9 C6 C 0 1 Y N N 23.470 32.023 -15.265 -3.586 -1.278 -0.002 C9 JWE 6 JWE C10 C7 C 0 1 Y N N 23.816 30.929 -16.035 -4.964 -1.236 -0.003 C10 JWE 7 JWE C11 C8 C 0 1 Y N N 23.023 31.882 -17.896 -4.970 1.073 0.006 C11 JWE 8 JWE C12 C9 C 0 1 Y N N 22.586 33.084 -17.232 -3.587 1.120 0.001 C12 JWE 9 JWE F F1 F 0 1 N N N 22.833 31.793 -19.233 -5.676 2.225 0.004 F JWE 10 JWE N3 N1 N 0 1 Y N N 23.597 30.844 -17.355 -5.607 -0.083 -0.004 N3 JWE 11 JWE N N2 N 0 1 Y N N 22.776 34.236 -13.761 -0.740 -1.227 -0.000 N JWE 12 JWE N2 N3 N 0 1 N N N 23.503 34.111 -11.179 0.602 -3.698 0.001 N2 JWE 13 JWE N1 N4 N 0 1 Y N N 22.325 36.064 -10.645 2.613 -2.498 0.002 N1 JWE 14 JWE C6 C10 C 0 1 Y N N 21.549 37.084 -11.039 3.329 -1.382 0.001 C6 JWE 15 JWE C5 C11 C 0 1 Y N N 21.135 37.251 -12.351 2.744 -0.152 0.001 C5 JWE 16 JWE BR BR1 BR 0 0 N N N 20.158 38.828 -12.819 3.801 1.417 -0.001 BR JWE 17 JWE C4 C12 C 0 1 Y N N 21.518 36.300 -13.351 1.339 -0.068 0.000 C4 JWE 18 JWE C C13 C 0 1 Y N N 21.183 36.311 -14.731 0.663 1.165 -0.001 C JWE 19 JWE H1 H1 H 0 1 N N N 21.335 35.305 -16.599 -1.253 2.078 -0.007 H1 JWE 20 JWE H2 H2 H 0 1 N N N 23.675 32.024 -14.205 -3.067 -2.225 -0.002 H2 JWE 21 JWE H3 H3 H 0 1 N N N 24.291 30.093 -15.544 -5.525 -2.158 -0.003 H3 JWE 22 JWE H4 H4 H 0 1 N N N 22.089 33.888 -17.754 -3.070 2.069 0.010 H4 JWE 23 JWE H5 H5 H 0 1 N N N 23.646 34.156 -10.190 -0.368 -3.698 0.001 H5 JWE 24 JWE H6 H6 H 0 1 N N N 23.033 33.259 -11.410 1.086 -4.539 0.002 H6 JWE 25 JWE H7 H7 H 0 1 N N N 21.233 37.807 -10.302 4.407 -1.450 0.002 H7 JWE 26 JWE H8 H8 H 0 1 N N N 20.586 37.117 -15.132 1.209 2.097 -0.002 H8 JWE 27 # # 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 JWE F C11 SING N N 1 JWE C11 N3 DOUB Y N 2 JWE C11 C12 SING Y N 3 JWE N3 C10 SING Y N 4 JWE C12 C8 DOUB Y N 5 JWE C10 C9 DOUB Y N 6 JWE C8 C9 SING Y N 7 JWE C8 C2 SING N N 8 JWE C1 C2 DOUB Y N 9 JWE C1 C SING Y N 10 JWE C2 N SING Y N 11 JWE C C4 DOUB Y N 12 JWE N C3 DOUB Y N 13 JWE C4 C3 SING Y N 14 JWE C4 C5 SING Y N 15 JWE C3 C7 SING Y N 16 JWE BR C5 SING N N 17 JWE C5 C6 DOUB Y N 18 JWE C7 N2 SING N N 19 JWE C7 N1 DOUB Y N 20 JWE C6 N1 SING Y N 21 JWE C1 H1 SING N N 22 JWE C9 H2 SING N N 23 JWE C10 H3 SING N N 24 JWE C12 H4 SING N N 25 JWE N2 H5 SING N N 26 JWE N2 H6 SING N N 27 JWE C6 H7 SING N N 28 JWE C H8 SING N N 29 # # 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 JWE InChI InChI 1.03 "InChI=1S/C13H8BrFN4/c14-9-6-18-13(16)12-8(9)1-2-10(19-12)7-3-4-17-11(15)5-7/h1-6H,(H2,16,18)" JWE InChIKey InChI 1.03 KARJFNUGCLEZKM-UHFFFAOYSA-N JWE SMILES_CANONICAL CACTVS 3.385 "Nc1ncc(Br)c2ccc(nc12)c3ccnc(F)c3" JWE SMILES CACTVS 3.385 "Nc1ncc(Br)c2ccc(nc12)c3ccnc(F)c3" JWE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(nc2c1c(cnc2N)Br)c3ccnc(c3)F" JWE SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(nc2c1c(cnc2N)Br)c3ccnc(c3)F" # _pdbx_chem_comp_identifier.comp_id JWE _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 "5-bromanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-8-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 JWE "Create component" 2019-04-05 RCSB JWE "Initial release" 2020-05-06 RCSB ##