data_R0J # _chem_comp.id R0J _chem_comp.name "3-{[5-chloro-1-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl}-1-cyclopropyl-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H18 Cl F3 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-21 _chem_comp.pdbx_modified_date 2020-05-22 _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 450.845 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R0J _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 6VKC _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 R0J C10 C1 C 0 1 N N N 19.732 19.942 18.292 -0.782 -0.572 -1.547 C10 R0J 1 R0J C15 C2 C 0 1 N N N 18.913 14.982 17.209 -4.195 -2.328 1.615 C15 R0J 2 R0J C17 C3 C 0 1 N N N 19.546 13.692 16.667 -3.567 -2.290 3.009 C17 R0J 3 R0J C20 C4 C 0 1 Y N N 20.999 15.789 21.386 -5.714 1.065 -1.064 C20 R0J 4 R0J C22 C5 C 0 1 Y N N 20.815 18.036 20.746 -3.567 1.005 -1.917 C22 R0J 5 R0J C02 C6 C 0 1 N N N 14.700 16.262 18.678 4.371 -3.225 -0.449 C02 R0J 6 R0J C05 C7 C 0 1 N N N 15.999 17.100 18.638 3.145 -2.757 0.337 C05 R0J 7 R0J C06 C8 C 0 1 N N N 15.881 18.464 19.368 2.666 -1.414 -0.216 C06 R0J 8 R0J C07 C9 C 0 1 N N N 16.629 19.606 18.619 1.440 -0.946 0.570 C07 R0J 9 R0J C09 C10 C 0 1 Y N N 18.833 20.571 19.392 0.008 0.529 -0.889 C09 R0J 10 R0J C12 C11 C 0 1 N N N 19.161 17.563 17.402 -2.294 -1.654 0.131 C12 R0J 11 R0J C16 C12 C 0 1 N N N 19.222 14.837 15.710 -3.423 -3.540 2.138 C16 R0J 12 R0J C18 C13 C 0 1 Y N N 19.977 16.310 19.234 -4.176 -0.521 -0.168 C18 R0J 13 R0J C19 C14 C 0 1 Y N N 20.389 15.355 20.194 -5.446 0.042 -0.176 C19 R0J 14 R0J C23 C15 C 0 1 Y N N 20.201 17.674 19.525 -3.216 -0.020 -1.055 C23 R0J 15 R0J C25 C16 C 0 1 Y N N 18.184 21.736 21.154 0.727 2.515 -0.371 C25 R0J 16 R0J C27 C17 C 0 1 Y N N 16.922 22.738 22.848 1.887 4.270 0.585 C27 R0J 17 R0J C29 C18 C 0 1 Y N N 15.747 22.160 22.348 2.643 3.407 1.366 C29 R0J 18 R0J C30 C19 C 0 1 Y N N 15.791 21.343 21.211 2.430 2.043 1.273 C30 R0J 19 R0J C31 C20 C 0 1 Y N N 17.075 21.134 20.612 1.458 1.588 0.391 C31 R0J 20 R0J F01 F1 F 0 1 N N N 14.143 16.311 19.930 5.393 -2.279 -0.324 F01 R0J 21 R0J F03 F2 F 0 1 N N N 13.813 16.761 17.760 4.808 -4.454 0.057 F03 R0J 22 R0J F04 F3 F 0 1 N N N 15.003 14.961 18.371 4.032 -3.371 -1.798 F04 R0J 23 R0J N08 N1 N 0 1 Y N N 17.495 20.413 19.521 0.982 0.341 0.040 N08 R0J 24 R0J N11 N2 N 0 1 N N N 19.694 18.468 18.388 -2.052 -0.752 -0.840 N11 R0J 25 R0J N14 N3 N 0 1 N N N 19.326 16.220 17.903 -3.563 -1.524 0.566 N14 R0J 26 R0J N21 N4 N 0 1 Y N N 21.190 17.103 21.624 -4.787 1.508 -1.894 N21 R0J 27 R0J N24 N5 N 0 1 Y N N 19.264 21.366 20.382 -0.138 1.800 -1.133 N24 R0J 28 R0J N26 N6 N 0 1 Y N N 18.097 22.528 22.264 0.971 3.818 -0.245 N26 R0J 29 R0J O13 O1 O 0 1 N N N 18.670 17.873 16.363 -1.488 -2.463 0.552 O13 R0J 30 R0J CL28 CL1 CL 0 0 N N N 16.819 23.776 24.297 2.157 5.980 0.705 CL28 R0J 31 R0J H1 H1 H 0 1 N N N 20.767 20.289 18.426 -0.979 -0.307 -2.586 H1 R0J 32 R0J H2 H2 H 0 1 N N N 19.366 20.252 17.302 -0.212 -1.500 -1.511 H2 R0J 33 R0J H3 H3 H 0 1 N N N 17.838 14.811 17.368 -5.281 -2.410 1.553 H3 R0J 34 R0J H4 H4 H 0 1 N N N 18.957 12.764 16.632 -2.684 -1.667 3.146 H4 R0J 35 R0J H5 H5 H 0 1 N N N 20.593 13.453 16.903 -4.240 -2.348 3.865 H5 R0J 36 R0J H6 H6 H 0 1 N N N 21.318 15.062 22.118 -6.699 1.508 -1.082 H6 R0J 37 R0J H7 H7 H 0 1 N N N 20.983 19.079 20.971 -2.838 1.395 -2.612 H7 R0J 38 R0J H8 H8 H 0 1 N N N 16.802 16.519 19.114 2.348 -3.495 0.240 H8 R0J 39 R0J H9 H9 H 0 1 N N N 16.258 17.290 17.586 3.408 -2.644 1.389 H9 R0J 40 R0J H10 H10 H 0 1 N N N 16.309 18.363 20.376 3.463 -0.676 -0.119 H10 R0J 41 R0J H11 H11 H 0 1 N N N 14.817 18.731 19.447 2.402 -1.527 -1.268 H11 R0J 42 R0J H12 H12 H 0 1 N N N 17.257 19.160 17.834 0.643 -1.683 0.473 H12 R0J 43 R0J H13 H13 H 0 1 N N N 15.884 20.271 18.158 1.704 -0.832 1.621 H13 R0J 44 R0J H14 H14 H 0 1 N N N 20.036 15.422 15.258 -4.000 -4.421 2.422 H14 R0J 45 R0J H15 H15 H 0 1 N N N 18.400 14.733 14.987 -2.444 -3.740 1.703 H15 R0J 46 R0J H16 H16 H 0 1 N N N 20.236 14.301 20.013 -6.209 -0.313 0.500 H16 R0J 47 R0J H17 H17 H 0 1 N N N 14.804 22.345 22.841 3.391 3.796 2.040 H17 R0J 48 R0J H18 H18 H 0 1 N N N 14.898 20.892 20.805 3.005 1.350 1.870 H18 R0J 49 # # 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 R0J C16 C17 SING N N 1 R0J C16 C15 SING N N 2 R0J O13 C12 DOUB N N 3 R0J C17 C15 SING N N 4 R0J C15 N14 SING N N 5 R0J C12 N14 SING N N 6 R0J C12 N11 SING N N 7 R0J F03 C02 SING N N 8 R0J N14 C18 SING N N 9 R0J C10 N11 SING N N 10 R0J C10 C09 SING N N 11 R0J F04 C02 SING N N 12 R0J N11 C23 SING N N 13 R0J C07 C06 SING N N 14 R0J C07 N08 SING N N 15 R0J C05 C02 SING N N 16 R0J C05 C06 SING N N 17 R0J C02 F01 SING N N 18 R0J C18 C23 DOUB Y N 19 R0J C18 C19 SING Y N 20 R0J C09 N08 SING Y N 21 R0J C09 N24 DOUB Y N 22 R0J N08 C31 SING Y N 23 R0J C23 C22 SING Y N 24 R0J C19 C20 DOUB Y N 25 R0J N24 C25 SING Y N 26 R0J C31 C25 DOUB Y N 27 R0J C31 C30 SING Y N 28 R0J C22 N21 DOUB Y N 29 R0J C25 N26 SING Y N 30 R0J C30 C29 DOUB Y N 31 R0J C20 N21 SING Y N 32 R0J N26 C27 DOUB Y N 33 R0J C29 C27 SING Y N 34 R0J C27 CL28 SING N N 35 R0J C10 H1 SING N N 36 R0J C10 H2 SING N N 37 R0J C15 H3 SING N N 38 R0J C17 H4 SING N N 39 R0J C17 H5 SING N N 40 R0J C20 H6 SING N N 41 R0J C22 H7 SING N N 42 R0J C05 H8 SING N N 43 R0J C05 H9 SING N N 44 R0J C06 H10 SING N N 45 R0J C06 H11 SING N N 46 R0J C07 H12 SING N N 47 R0J C07 H13 SING N N 48 R0J C16 H14 SING N N 49 R0J C16 H15 SING N N 50 R0J C19 H16 SING N N 51 R0J C29 H17 SING N N 52 R0J C30 H18 SING N N 53 # # 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 R0J SMILES ACDLabs 12.01 "C(N3C(N(C1CC1)c2c3cncc2)=O)c5n(CCCC(F)(F)F)c4c(nc(Cl)cc4)n5" R0J InChI InChI 1.03 "InChI=1S/C20H18ClF3N6O/c21-16-5-4-14-18(26-16)27-17(28(14)9-1-7-20(22,23)24)11-29-15-10-25-8-6-13(15)30(19(29)31)12-2-3-12/h4-6,8,10,12H,1-3,7,9,11H2" R0J InChIKey InChI 1.03 LFTDMBPFJHQLEH-UHFFFAOYSA-N R0J SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)CCCn1c(CN2C(=O)N(C3CC3)c4ccncc24)nc5nc(Cl)ccc15" R0J SMILES CACTVS 3.385 "FC(F)(F)CCCn1c(CN2C(=O)N(C3CC3)c4ccncc24)nc5nc(Cl)ccc15" R0J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(nc2c1n(c(n2)CN3c4cnccc4N(C3=O)C5CC5)CCCC(F)(F)F)Cl" R0J SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(nc2c1n(c(n2)CN3c4cnccc4N(C3=O)C5CC5)CCCC(F)(F)F)Cl" # # 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 R0J "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[5-chloro-1-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl}-1-cyclopropyl-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one" R0J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[[5-chloranyl-1-[4,4,4-tris(fluoranyl)butyl]imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropyl-imidazo[4,5-c]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 R0J "Create component" 2020-01-21 RCSB R0J "Initial release" 2020-05-27 RCSB ##