data_J9G # _chem_comp.id J9G _chem_comp.name "3-benzyl-6-[(2,4-difluorophenyl)amino]-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H14 F2 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-24 _chem_comp.pdbx_modified_date 2019-04-12 _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 352.337 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J9G _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 6M9L _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 J9G C4 C1 C 0 1 Y N N 21.977 -3.795 -20.605 2.996 0.747 0.391 C4 J9G 1 J9G C5 C2 C 0 1 Y N N 22.663 -2.673 -21.005 3.471 -0.205 -0.500 C5 J9G 2 J9G C7 C3 C 0 1 Y N N 21.386 -0.756 -21.786 1.233 -1.102 -0.752 C7 J9G 3 J9G C8 C4 C 0 1 Y N N 20.529 0.272 -21.450 0.232 -1.193 -1.711 C8 J9G 4 J9G C10 C5 C 0 1 Y N N 19.901 0.580 -23.546 -1.419 -1.163 -0.101 C10 J9G 5 J9G C13 C6 C 0 1 Y N N 18.924 3.466 -24.950 -4.462 0.133 -0.465 C13 J9G 6 J9G C15 C7 C 0 1 Y N N 20.627 4.787 -25.961 -5.710 2.071 0.184 C15 J9G 7 J9G C17 C8 C 0 1 Y N N 18.865 5.842 -24.759 -4.594 2.019 -1.935 C17 J9G 8 J9G C24 C9 C 0 1 Y N N 21.496 -1.130 -23.106 0.879 -1.039 0.594 C24 J9G 9 J9G C12 C10 C 0 1 N N N 18.316 2.143 -24.647 -3.959 -1.255 -0.165 C12 J9G 10 J9G C14 C11 C 0 1 Y N N 20.080 3.556 -25.688 -5.248 0.798 0.458 C14 J9G 11 J9G C16 C12 C 0 1 Y N N 20.020 5.930 -25.497 -5.385 2.681 -1.014 C16 J9G 12 J9G C18 C13 C 0 1 Y N N 18.319 4.610 -24.487 -4.133 0.745 -1.660 C18 J9G 13 J9G C19 C14 C 0 1 N N N 19.692 0.387 -25.803 -2.483 -1.101 1.849 C19 J9G 14 J9G C2 C15 C 0 1 Y N N 23.730 -5.174 -21.427 5.235 1.524 0.752 C2 J9G 15 J9G C23 C16 C 0 1 Y N N 20.716 -0.419 -23.981 -0.468 -1.070 0.919 C23 J9G 16 J9G C25 C17 C 0 1 Y N N 23.887 -2.820 -21.614 4.834 -0.289 -0.763 C25 J9G 17 J9G C27 C18 C 0 1 Y N N 24.430 -4.063 -21.830 5.712 0.575 -0.137 C27 J9G 18 J9G C3 C19 C 0 1 Y N N 22.506 -5.047 -20.815 3.878 1.613 1.010 C3 J9G 19 J9G F1 F1 F 0 1 N N N 24.247 -6.396 -21.633 6.094 2.372 1.360 F1 J9G 20 J9G F26 F2 F 0 1 N N N 24.563 -1.729 -22.005 5.300 -1.216 -1.630 F26 J9G 21 J9G N11 N1 N 0 1 N N N 19.275 1.072 -24.684 -2.666 -1.170 0.517 N11 J9G 22 J9G N21 N2 N 0 1 N N N 20.604 -0.555 -25.364 -1.166 -1.034 2.123 N21 J9G 23 J9G N6 N3 N 0 1 N N N 22.128 -1.399 -20.789 2.579 -1.079 -1.133 N6 J9G 24 J9G N9 N4 N 0 1 Y N N 19.759 0.978 -22.285 -1.041 -1.215 -1.367 N9 J9G 25 J9G O20 O1 O 0 1 N N N 19.329 0.574 -26.955 -3.372 -1.092 2.679 O20 J9G 26 J9G H1 H1 H 0 1 N N N 21.016 -3.693 -20.123 1.938 0.815 0.597 H1 J9G 27 J9G H2 H2 H 0 1 N N N 20.474 0.534 -20.404 0.501 -1.246 -2.756 H2 J9G 28 J9G H3 H3 H 0 1 N N N 21.535 4.857 -26.541 -6.324 2.590 0.904 H3 J9G 29 J9G H4 H4 H 0 1 N N N 18.387 6.739 -24.393 -4.337 2.497 -2.868 H4 J9G 30 J9G H5 H5 H 0 1 N N N 22.150 -1.926 -23.429 1.634 -0.968 1.363 H5 J9G 31 J9G H6 H6 H 0 1 N N N 17.870 2.182 -23.642 -4.675 -1.771 0.475 H6 J9G 32 J9G H7 H7 H 0 1 N N N 17.530 1.938 -25.389 -3.842 -1.808 -1.097 H7 J9G 33 J9G H8 H8 H 0 1 N N N 20.559 2.659 -26.053 -5.502 0.321 1.394 H8 J9G 34 J9G H9 H9 H 0 1 N N N 20.451 6.896 -25.713 -5.745 3.676 -1.229 H9 J9G 35 J9G H10 H10 H 0 1 N N N 17.411 4.541 -23.907 -3.515 0.228 -2.379 H10 J9G 36 J9G H11 H11 H 0 1 N N N 25.392 -4.165 -22.309 6.771 0.511 -0.340 H11 J9G 37 J9G H12 H12 H 0 1 N N N 21.962 -5.926 -20.501 3.508 2.354 1.704 H12 J9G 38 J9G H13 H13 H 0 1 N N N 21.094 -1.214 -25.935 -0.772 -0.971 3.007 H13 J9G 39 J9G H14 H14 H 0 1 N N N 22.277 -0.942 -19.912 2.895 -1.669 -1.835 H14 J9G 40 # # 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 J9G O20 C19 DOUB N N 1 J9G C15 C14 DOUB Y N 2 J9G C15 C16 SING Y N 3 J9G C19 N21 SING N N 4 J9G C19 N11 SING N N 5 J9G C14 C13 SING Y N 6 J9G C16 C17 DOUB Y N 7 J9G N21 C23 SING N N 8 J9G C13 C12 SING N N 9 J9G C13 C18 DOUB Y N 10 J9G C17 C18 SING Y N 11 J9G N11 C12 SING N N 12 J9G N11 C10 SING N N 13 J9G C23 C10 DOUB Y N 14 J9G C23 C24 SING Y N 15 J9G C10 N9 SING Y N 16 J9G C24 C7 DOUB Y N 17 J9G N9 C8 DOUB Y N 18 J9G F26 C25 SING N N 19 J9G C27 C25 DOUB Y N 20 J9G C27 C2 SING Y N 21 J9G C7 C8 SING Y N 22 J9G C7 N6 SING N N 23 J9G F1 C2 SING N N 24 J9G C25 C5 SING Y N 25 J9G C2 C3 DOUB Y N 26 J9G C5 N6 SING N N 27 J9G C5 C4 DOUB Y N 28 J9G C3 C4 SING Y N 29 J9G C4 H1 SING N N 30 J9G C8 H2 SING N N 31 J9G C15 H3 SING N N 32 J9G C17 H4 SING N N 33 J9G C24 H5 SING N N 34 J9G C12 H6 SING N N 35 J9G C12 H7 SING N N 36 J9G C14 H8 SING N N 37 J9G C16 H9 SING N N 38 J9G C18 H10 SING N N 39 J9G C27 H11 SING N N 40 J9G C3 H12 SING N N 41 J9G N21 H13 SING N N 42 J9G N6 H14 SING N N 43 # # 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 J9G SMILES ACDLabs 12.01 "c4c(Nc1cnc2c(c1)NC(N2Cc3ccccc3)=O)c(cc(c4)F)F" J9G InChI InChI 1.03 "InChI=1S/C19H14F2N4O/c20-13-6-7-16(15(21)8-13)23-14-9-17-18(22-10-14)25(19(26)24-17)11-12-4-2-1-3-5-12/h1-10,23H,11H2,(H,24,26)" J9G InChIKey InChI 1.03 SCEQLDKCKSDIGD-UHFFFAOYSA-N J9G SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(Nc2cnc3N(Cc4ccccc4)C(=O)Nc3c2)c(F)c1" J9G SMILES CACTVS 3.385 "Fc1ccc(Nc2cnc3N(Cc4ccccc4)C(=O)Nc3c2)c(F)c1" J9G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CN2c3c(cc(cn3)Nc4ccc(cc4F)F)NC2=O" J9G SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CN2c3c(cc(cn3)Nc4ccc(cc4F)F)NC2=O" # # 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 J9G "SYSTEMATIC NAME" ACDLabs 12.01 "3-benzyl-6-[(2,4-difluorophenyl)amino]-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one" J9G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[[2,4-bis(fluoranyl)phenyl]amino]-3-(phenylmethyl)-1~{H}-imidazo[4,5-b]pyridin-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 J9G "Create component" 2018-08-24 RCSB J9G "Initial release" 2019-04-17 RCSB ##