data_I39 # _chem_comp.id I39 _chem_comp.name "[3-amino-2-(2-methylphenyl)-1-oxidopyridin-4-yl](2,4-difluorophenyl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H14 F2 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-11 _chem_comp.pdbx_modified_date 2011-06-04 _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 340.323 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I39 _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 3HRB _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 I39 O10 O10 O 0 1 N N N 2.214 29.777 31.670 1.980 -2.385 1.152 O10 I39 1 I39 C9 C9 C 0 1 N N N 2.716 30.843 31.337 1.634 -1.477 0.422 C9 I39 2 I39 C4 C4 C 0 1 Y N N 4.197 30.940 31.104 2.574 -0.385 0.107 C4 I39 3 I39 C3 C3 C 0 1 Y N N 4.984 31.640 32.003 3.827 -0.334 0.730 C3 I39 4 I39 F8 F8 F 0 1 N N N 4.439 32.231 33.077 4.179 -1.286 1.621 F8 I39 5 I39 C2 C2 C 0 1 Y N N 6.356 31.736 31.816 4.702 0.692 0.429 C2 I39 6 I39 C5 C5 C 0 1 Y N N 4.790 30.337 30.005 2.220 0.601 -0.819 C5 I39 7 I39 C6 C6 C 0 1 Y N N 6.166 30.433 29.810 3.102 1.618 -1.109 C6 I39 8 I39 C1 C1 C 0 1 Y N N 6.949 31.135 30.720 4.341 1.668 -0.485 C1 I39 9 I39 F7 F7 F 0 1 N N N 8.277 31.268 30.565 5.200 2.669 -0.774 F7 I39 10 I39 C11 C11 C 0 1 Y N N 1.841 32.054 31.162 0.276 -1.470 -0.154 C11 I39 11 I39 C16 C16 C 0 1 Y N N 2.357 33.139 30.488 -0.059 -2.316 -1.220 C16 I39 12 I39 C15 C15 C 0 1 Y N N 1.581 34.271 30.303 -1.339 -2.282 -1.732 C15 I39 13 I39 N14 N14 N 1 1 Y N N 0.343 34.318 30.739 -2.253 -1.468 -1.239 N14 I39 14 I39 O23 O23 O -1 1 N N N -0.395 35.513 30.499 -3.552 -1.474 -1.803 O23 I39 15 I39 C13 C13 C 0 1 Y N N -0.217 33.280 31.382 -1.993 -0.646 -0.232 C13 I39 16 I39 C12 C12 C 0 1 Y N N 0.517 32.125 31.619 -0.721 -0.618 0.354 C12 I39 17 I39 N24 N24 N 0 1 N N N -0.060 31.081 32.276 -0.449 0.237 1.411 N24 I39 18 I39 C17 C17 C 0 1 Y N N -1.625 33.365 31.876 -3.060 0.246 0.282 C17 I39 19 I39 C22 C22 C 0 1 Y N N -2.707 32.942 31.100 -3.226 1.520 -0.258 C22 I39 20 I39 C25 C25 C 0 1 N N N -2.525 32.392 29.706 -2.322 1.994 -1.367 C25 I39 21 I39 C21 C21 C 0 1 Y N N -3.999 33.026 31.612 -4.221 2.347 0.224 C21 I39 22 I39 C20 C20 C 0 1 Y N N -4.211 33.516 32.898 -5.051 1.913 1.241 C20 I39 23 I39 C19 C19 C 0 1 Y N N -3.130 33.938 33.676 -4.891 0.650 1.781 C19 I39 24 I39 C18 C18 C 0 1 Y N N -1.839 33.860 33.159 -3.904 -0.188 1.304 C18 I39 25 I39 H2 H2 H 0 1 N N N 6.961 32.280 32.526 5.669 0.733 0.908 H2 I39 26 I39 H5 H5 H 0 1 N N N 4.183 29.791 29.298 1.257 0.565 -1.306 H5 I39 27 I39 H6 H6 H 0 1 N N N 6.624 29.963 28.953 2.829 2.380 -1.824 H6 I39 28 I39 H16 H16 H 0 1 N N N 3.366 33.107 30.104 0.678 -2.988 -1.636 H16 I39 29 I39 H15 H15 H 0 1 N N N 1.999 35.126 29.793 -1.598 -2.934 -2.554 H15 I39 30 I39 HN24 HN24 H 0 0 N N N -0.201 30.323 31.639 0.454 0.305 1.759 HN24 I39 31 I39 HN2A HN2A H 0 0 N N N 0.538 30.784 33.020 -1.160 0.768 1.801 HN2A I39 32 I39 H25 H25 H 0 1 N N N -2.481 33.223 28.986 -2.757 1.728 -2.330 H25 I39 33 I39 H25A H25A H 0 0 N N N -1.589 31.816 29.659 -2.209 3.077 -1.306 H25A I39 34 I39 H25B H25B H 0 0 N N N -3.373 31.737 29.457 -1.345 1.521 -1.267 H25B I39 35 I39 H21 H21 H 0 1 N N N -4.839 32.710 31.010 -4.351 3.334 -0.194 H21 I39 36 I39 H20 H20 H 0 1 N N N -5.214 33.570 33.295 -5.828 2.564 1.615 H20 I39 37 I39 H19 H19 H 0 1 N N N -3.294 34.322 34.672 -5.542 0.317 2.576 H19 I39 38 I39 H18 H18 H 0 1 N N N -1.000 34.185 33.757 -3.782 -1.175 1.723 H18 I39 39 # 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 I39 O10 C9 DOUB N N 1 I39 C9 C4 SING N N 2 I39 C9 C11 SING N N 3 I39 C4 C3 DOUB Y N 4 I39 C4 C5 SING Y N 5 I39 C3 F8 SING N N 6 I39 C3 C2 SING Y N 7 I39 C2 C1 DOUB Y N 8 I39 C5 C6 DOUB Y N 9 I39 C6 C1 SING Y N 10 I39 C1 F7 SING N N 11 I39 C11 C16 DOUB Y N 12 I39 C11 C12 SING Y N 13 I39 C16 C15 SING Y N 14 I39 C15 N14 DOUB Y N 15 I39 N14 O23 SING N N 16 I39 N14 C13 SING Y N 17 I39 C13 C12 DOUB Y N 18 I39 C13 C17 SING Y N 19 I39 C12 N24 SING N N 20 I39 C17 C22 DOUB Y N 21 I39 C17 C18 SING Y N 22 I39 C22 C25 SING N N 23 I39 C22 C21 SING Y N 24 I39 C21 C20 DOUB Y N 25 I39 C20 C19 SING Y N 26 I39 C19 C18 DOUB Y N 27 I39 C2 H2 SING N N 28 I39 C5 H5 SING N N 29 I39 C6 H6 SING N N 30 I39 C16 H16 SING N N 31 I39 C15 H15 SING N N 32 I39 N24 HN24 SING N N 33 I39 N24 HN2A SING N N 34 I39 C25 H25 SING N N 35 I39 C25 H25A SING N N 36 I39 C25 H25B SING N N 37 I39 C21 H21 SING N N 38 I39 C20 H20 SING N N 39 I39 C19 H19 SING N N 40 I39 C18 H18 SING N N 41 # 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 I39 SMILES ACDLabs 10.04 "Fc1ccc(c(F)c1)C(=O)c3cc[n+]([O-])c(c2c(cccc2)C)c3N" I39 SMILES_CANONICAL CACTVS 3.341 "Cc1ccccc1c2c(N)c(cc[n+]2[O-])C(=O)c3ccc(F)cc3F" I39 SMILES CACTVS 3.341 "Cc1ccccc1c2c(N)c(cc[n+]2[O-])C(=O)c3ccc(F)cc3F" I39 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccccc1c2c(c(cc[n+]2[O-])C(=O)c3ccc(cc3F)F)N" I39 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccccc1c2c(c(cc[n+]2[O-])C(=O)c3ccc(cc3F)F)N" I39 InChI InChI 1.03 "InChI=1S/C19H14F2N2O2/c1-11-4-2-3-5-13(11)18-17(22)15(8-9-23(18)25)19(24)14-7-6-12(20)10-16(14)21/h2-10H,22H2,1H3" I39 InChIKey InChI 1.03 LTGBWAXSDFOJNJ-UHFFFAOYSA-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 I39 "SYSTEMATIC NAME" ACDLabs 10.04 "[3-amino-2-(2-methylphenyl)-1-oxidopyridin-4-yl](2,4-difluorophenyl)methanone" I39 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[3-amino-2-(2-methylphenyl)-1-oxido-pyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site I39 "Create component" 2009-06-11 PDBJ I39 "Modify aromatic_flag" 2011-06-04 RCSB I39 "Modify descriptor" 2011-06-04 RCSB #