data_17G # _chem_comp.id 17G _chem_comp.name "9-(6-aminopyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H15 F3 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-25 _chem_comp.pdbx_modified_date 2013-05-03 _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 432.397 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 17G _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 4JSX _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 17G O5 O5 O 0 1 N N N 46.820 -4.335 -49.032 -3.019 2.947 1.074 O5 17G 1 17G C27 C27 C 0 1 N N N 47.420 -3.555 -49.795 -3.356 1.845 0.677 C27 17G 2 17G N8 N8 N 0 1 N N N 48.488 -2.785 -49.293 -2.422 0.894 0.482 N8 17G 3 17G C19 C19 C 0 1 Y N N 48.762 -2.934 -47.917 -1.076 1.179 0.737 C19 17G 4 17G C21 C21 C 0 1 Y N N 49.565 -3.940 -47.407 -0.528 0.896 1.982 C21 17G 5 17G C18 C18 C 0 1 Y N N 49.776 -4.023 -46.031 0.801 1.178 2.230 C18 17G 6 17G C15 C15 C 0 1 Y N N 49.175 -3.109 -45.168 1.586 1.742 1.241 C15 17G 7 17G C20 C20 C 0 1 Y N N 48.144 -2.031 -47.051 -0.283 1.740 -0.256 C20 17G 8 17G C16 C16 C 0 1 Y N N 48.351 -2.105 -45.672 1.044 2.025 0.001 C16 17G 9 17G C24 C24 C 0 1 N N N 47.712 -1.110 -44.723 1.904 2.634 -1.076 C24 17G 10 17G F3 F3 F 0 1 N N N 48.662 -0.427 -44.096 1.832 4.029 -0.997 F3 17G 11 17G F2 F2 F 0 1 N N N 47.009 -1.707 -43.767 3.231 2.225 -0.900 F2 17G 12 17G F1 F1 F 0 1 N N N 46.944 -0.286 -45.431 1.449 2.214 -2.330 F1 17G 13 17G C32 C32 C 0 1 N N N 47.025 -3.469 -51.123 -4.719 1.581 0.433 C32 17G 14 17G C31 C31 C 0 1 N N N 47.681 -2.600 -51.978 -5.111 0.356 -0.004 C31 17G 15 17G C26 C26 C 0 1 Y N N 48.732 -1.814 -51.511 -4.131 -0.647 -0.210 C26 17G 16 17G C34 C34 C 0 1 Y N N 49.345 -0.960 -52.426 -4.482 -1.933 -0.662 C34 17G 17 17G N9 N9 N 0 1 Y N N 50.362 -0.176 -52.055 -3.575 -2.856 -0.851 N9 17G 18 17G C23 C23 C 0 1 Y N N 49.170 -1.871 -50.168 -2.782 -0.349 0.037 C23 17G 19 17G C25 C25 C 0 1 Y N N 50.256 -1.024 -49.801 -1.826 -1.369 -0.177 C25 17G 20 17G C30 C30 C 0 1 Y N N 50.806 -0.963 -48.505 -0.463 -1.148 0.047 C30 17G 21 17G C33 C33 C 0 1 Y N N 51.877 -0.118 -48.183 0.440 -2.174 -0.177 C33 17G 22 17G C36 C36 C 0 1 Y N N 52.415 0.682 -49.179 -0.007 -3.426 -0.623 C36 17G 23 17G C35 C35 C 0 1 Y N N 51.891 0.648 -50.463 -1.329 -3.656 -0.845 C35 17G 24 17G C29 C29 C 0 1 Y N N 50.825 -0.190 -50.781 -2.270 -2.636 -0.628 C29 17G 25 17G C37 C37 C 0 1 Y N N 52.435 -0.052 -46.910 1.887 -1.948 0.057 C37 17G 26 17G C39 C39 C 0 1 Y N N 53.501 0.804 -46.689 2.468 -0.721 -0.250 C39 17G 27 17G C38 C38 C 0 1 Y N N 51.975 -0.810 -45.838 2.686 -2.964 0.595 C38 17G 28 17G C40 C40 C 0 1 Y N N 52.581 -0.688 -44.589 4.028 -2.708 0.796 C40 17G 29 17G C41 C41 C 0 1 Y N N 53.647 0.192 -44.433 4.539 -1.457 0.458 C41 17G 30 17G N10 N10 N 0 1 Y N N 54.079 0.906 -45.487 3.754 -0.516 -0.043 N10 17G 31 17G N43 N43 N 0 1 N N N 54.264 0.353 -43.238 5.888 -1.191 0.657 N43 17G 32 17G H1 H1 H 0 1 N N N 50.025 -4.656 -48.071 -1.141 0.456 2.754 H1 17G 33 17G H2 H2 H 0 1 N N N 50.410 -4.801 -45.632 1.228 0.958 3.197 H2 17G 34 17G H3 H3 H 0 1 N N N 49.349 -3.179 -44.104 2.625 1.962 1.438 H3 17G 35 17G H4 H4 H 0 1 N N N 47.497 -1.265 -47.453 -0.705 1.957 -1.226 H4 17G 36 17G H5 H5 H 0 1 N N N 46.210 -4.077 -51.487 -5.455 2.355 0.595 H5 17G 37 17G H6 H6 H 0 1 N N N 47.377 -2.531 -53.012 -6.154 0.148 -0.188 H6 17G 38 17G H7 H7 H 0 1 N N N 48.994 -0.931 -53.447 -5.520 -2.162 -0.855 H7 17G 39 17G H8 H8 H 0 1 N N N 50.387 -1.590 -47.732 -0.118 -0.184 0.390 H8 17G 40 17G H9 H9 H 0 1 N N N 53.246 1.335 -48.954 0.707 -4.217 -0.794 H9 17G 41 17G H10 H10 H 0 1 N N N 52.316 1.281 -51.228 -1.656 -4.626 -1.189 H10 17G 42 17G H11 H11 H 0 1 N N N 53.874 1.403 -47.506 1.860 0.070 -0.661 H11 17G 43 17G H12 H12 H 0 1 N N N 51.149 -1.492 -45.974 2.263 -3.925 0.848 H12 17G 44 17G H13 H13 H 0 1 N N N 52.227 -1.270 -43.751 4.674 -3.468 1.209 H13 17G 45 17G H14 H14 H 0 1 N N N 54.998 1.026 -43.329 6.467 -1.875 1.029 H14 17G 46 17G H15 H15 H 0 1 N N N 53.601 0.673 -42.561 6.250 -0.322 0.425 H15 17G 47 # 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 17G C34 N9 DOUB Y N 1 17G C34 C26 SING Y N 2 17G N9 C29 SING Y N 3 17G C31 C26 SING N N 4 17G C31 C32 DOUB N N 5 17G C26 C23 DOUB Y N 6 17G C32 C27 SING N N 7 17G C29 C35 DOUB Y N 8 17G C29 C25 SING Y N 9 17G C35 C36 SING Y N 10 17G C23 C25 SING Y N 11 17G C23 N8 SING N N 12 17G C25 C30 DOUB Y N 13 17G C27 N8 SING N N 14 17G C27 O5 DOUB N N 15 17G N8 C19 SING N N 16 17G C36 C33 DOUB Y N 17 17G C30 C33 SING Y N 18 17G C33 C37 SING N N 19 17G C19 C21 DOUB Y N 20 17G C19 C20 SING Y N 21 17G C21 C18 SING Y N 22 17G C20 C16 DOUB Y N 23 17G C37 C39 DOUB Y N 24 17G C37 C38 SING Y N 25 17G C39 N10 SING Y N 26 17G C18 C15 DOUB Y N 27 17G C38 C40 DOUB Y N 28 17G C16 C15 SING Y N 29 17G C16 C24 SING N N 30 17G N10 C41 DOUB Y N 31 17G F1 C24 SING N N 32 17G C24 F3 SING N N 33 17G C24 F2 SING N N 34 17G C40 C41 SING Y N 35 17G C41 N43 SING N N 36 17G C21 H1 SING N N 37 17G C18 H2 SING N N 38 17G C15 H3 SING N N 39 17G C20 H4 SING N N 40 17G C32 H5 SING N N 41 17G C31 H6 SING N N 42 17G C34 H7 SING N N 43 17G C30 H8 SING N N 44 17G C36 H9 SING N N 45 17G C35 H10 SING N N 46 17G C39 H11 SING N N 47 17G C38 H12 SING N N 48 17G C40 H13 SING N N 49 17G N43 H14 SING N N 50 17G N43 H15 SING N N 51 # 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 17G SMILES ACDLabs 12.01 "FC(F)(F)c1cc(ccc1)N5C(=O)C=Cc4cnc3ccc(c2ccc(nc2)N)cc3c45" 17G InChI InChI 1.03 "InChI=1S/C24H15F3N4O/c25-24(26,27)17-2-1-3-18(11-17)31-22(32)9-6-16-13-29-20-7-4-14(10-19(20)23(16)31)15-5-8-21(28)30-12-15/h1-13H,(H2,28,30)" 17G InChIKey InChI 1.03 GUXXEUUYCAYESJ-UHFFFAOYSA-N 17G SMILES_CANONICAL CACTVS 3.370 "Nc1ccc(cn1)c2ccc3ncc4C=CC(=O)N(c5cccc(c5)C(F)(F)F)c4c3c2" 17G SMILES CACTVS 3.370 "Nc1ccc(cn1)c2ccc3ncc4C=CC(=O)N(c5cccc(c5)C(F)(F)F)c4c3c2" 17G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)N2c3c4cc(ccc4ncc3C=CC2=O)c5ccc(nc5)N)C(F)(F)F" 17G SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)N2c3c4cc(ccc4ncc3C=CC2=O)c5ccc(nc5)N)C(F)(F)F" # 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 17G "SYSTEMATIC NAME" ACDLabs 12.01 "9-(6-aminopyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2(1H)-one" 17G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "9-(6-azanylpyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 17G "Create component" 2013-03-25 RCSB 17G "Initial release" 2013-05-08 RCSB #