data_MKP # _chem_comp.id MKP _chem_comp.name "3-(3-tert-butyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)-4-methyl-N-(1,2-oxazol-3-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H21 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-08 _chem_comp.pdbx_modified_date 2019-11-15 _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 391.423 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MKP _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 6OHD _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 MKP C4 C1 C 0 1 Y N N 2.400 0.940 -16.951 -1.488 -0.363 -0.034 C4 MKP 1 MKP C5 C2 C 0 1 Y N N 2.939 -1.579 -18.943 1.379 0.333 -0.859 C5 MKP 2 MKP C6 C3 C 0 1 Y N N 2.716 0.497 -20.073 1.890 -1.419 0.710 C6 MKP 3 MKP C7 C4 C 0 1 Y N N -0.694 3.082 -11.719 -7.464 2.354 0.470 C7 MKP 4 MKP C8 C5 C 0 1 Y N N 3.423 0.452 -17.724 -0.434 -1.257 -0.190 C8 MKP 5 MKP C10 C6 C 0 1 Y N N 2.695 1.569 -15.770 -2.802 -0.823 -0.110 C10 MKP 6 MKP C13 C7 C 0 1 Y N N 2.219 -1.372 -21.202 3.563 0.051 0.106 C13 MKP 7 MKP C15 C8 C 0 1 N N N 1.892 -3.570 -21.751 4.690 1.712 -0.845 C15 MKP 8 MKP C17 C9 C 0 1 N N N 5.840 0.061 -18.137 0.446 -3.576 -0.590 C17 MKP 9 MKP C20 C10 C 0 1 N N N 0.208 -0.988 -23.403 7.152 1.243 0.363 C20 MKP 10 MKP C21 C11 C 0 1 N N N 1.430 -1.867 -23.506 6.011 0.295 0.738 C21 MKP 11 MKP C1 C12 C 0 1 Y N N 3.987 1.723 -15.332 -3.051 -2.177 -0.347 C1 MKP 12 MKP C11 C13 C 0 1 Y N N 4.728 0.592 -17.307 -0.696 -2.607 -0.421 C11 MKP 13 MKP C12 C14 C 0 1 Y N N 2.526 -2.154 -20.118 2.695 0.746 -0.744 C12 MKP 14 MKP C14 C15 C 0 1 Y N N 0.949 3.350 -13.158 -6.260 0.560 0.149 C14 MKP 15 MKP C16 C16 C 0 1 N N N 1.572 2.068 -14.987 -3.928 0.119 0.061 C16 MKP 16 MKP C18 C17 C 0 1 N N N 2.542 -1.107 -24.186 6.393 -1.138 0.361 C18 MKP 17 MKP C19 C18 C 0 1 N N N 1.088 -3.089 -24.322 5.756 0.375 2.245 C19 MKP 18 MKP C2 C19 C 0 1 Y N N 5.004 1.228 -16.117 -1.999 -3.057 -0.507 C2 MKP 19 MKP C3 C20 C 0 1 Y N N 0.026 2.392 -12.668 -6.174 1.956 0.395 C3 MKP 20 MKP C9 C21 C 0 1 Y N N 3.036 -0.209 -18.937 0.967 -0.775 -0.111 C9 MKP 21 MKP N22 N1 N 0 1 Y N N 2.302 -0.041 -21.223 3.137 -1.000 0.789 N22 MKP 22 MKP N23 N2 N 0 1 Y N N 0.799 4.533 -12.557 -7.535 0.276 0.099 N23 MKP 23 MKP N24 N3 N 0 1 N N N 2.322 -3.496 -20.451 3.432 1.776 -1.321 N24 MKP 24 MKP N25 N4 N 0 1 N N N 1.838 -2.275 -22.190 4.797 0.683 0.017 N25 MKP 25 MKP N26 N5 N 0 1 N N N 1.881 3.094 -14.139 -5.198 -0.329 -0.012 N26 MKP 26 MKP O27 O1 O 0 1 N N N 1.617 -4.579 -22.383 5.593 2.470 -1.147 O27 MKP 27 MKP O28 O2 O 0 1 N N N 0.471 1.561 -15.137 -3.710 1.296 0.269 O28 MKP 28 MKP O29 O3 O 0 1 Y N N -0.237 4.360 -11.648 -8.215 1.259 0.280 O29 MKP 29 MKP H1 H1 H 0 1 N N N 1.374 0.830 -17.270 -1.290 0.683 0.150 H1 MKP 30 MKP H2 H2 H 0 1 N N N 3.175 -2.171 -18.071 0.688 0.854 -1.504 H2 MKP 31 MKP H3 H3 H 0 1 N N N 2.807 1.572 -20.032 1.580 -2.275 1.290 H3 MKP 32 MKP H4 H4 H 0 1 N N N -1.497 2.672 -11.124 -7.821 3.357 0.653 H4 MKP 33 MKP H5 H5 H 0 1 N N N 6.176 0.837 -18.840 0.724 -3.983 0.382 H5 MKP 34 MKP H6 H6 H 0 1 N N N 6.677 -0.230 -17.485 0.139 -4.387 -1.250 H6 MKP 35 MKP H7 H7 H 0 1 N N N 5.490 -0.817 -18.700 1.301 -3.058 -1.024 H7 MKP 36 MKP H8 H8 H 0 1 N N N 0.448 -0.094 -22.809 6.880 2.263 0.632 H8 MKP 37 MKP H9 H9 H 0 1 N N N -0.111 -0.684 -24.411 8.056 0.954 0.900 H9 MKP 38 MKP H10 H10 H 0 1 N N N -0.604 -1.546 -22.914 7.334 1.186 -0.710 H10 MKP 39 MKP H11 H11 H 0 1 N N N 4.200 2.219 -14.397 -4.068 -2.536 -0.406 H11 MKP 40 MKP H12 H12 H 0 1 N N N 2.793 -0.215 -23.593 7.296 -1.426 0.898 H12 MKP 41 MKP H13 H13 H 0 1 N N N 3.429 -1.753 -24.271 5.580 -1.812 0.628 H13 MKP 42 MKP H14 H14 H 0 1 N N N 2.215 -0.799 -25.190 6.574 -1.194 -0.712 H14 MKP 43 MKP H15 H15 H 0 1 N N N 0.277 -3.645 -23.828 5.485 1.396 2.514 H15 MKP 44 MKP H16 H16 H 0 1 N N N 0.762 -2.780 -25.326 4.944 -0.300 2.512 H16 MKP 45 MKP H17 H17 H 0 1 N N N 1.976 -3.733 -24.407 6.660 0.086 2.782 H17 MKP 46 MKP H18 H18 H 0 1 N N N 6.029 1.340 -15.796 -2.196 -4.103 -0.686 H18 MKP 47 MKP H19 H19 H 0 1 N N N -0.086 1.361 -12.969 -5.285 2.560 0.499 H19 MKP 48 MKP H20 H20 H 0 1 N N N 2.466 -4.275 -19.841 3.097 2.428 -1.957 H20 MKP 49 MKP H21 H21 H 0 1 N N N 2.726 3.622 -14.225 -5.372 -1.268 -0.178 H21 MKP 50 # # 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 MKP C19 C21 SING N N 1 MKP C18 C21 SING N N 2 MKP C21 C20 SING N N 3 MKP C21 N25 SING N N 4 MKP O27 C15 DOUB N N 5 MKP N25 C15 SING N N 6 MKP N25 C13 SING N N 7 MKP C15 N24 SING N N 8 MKP N22 C13 DOUB Y N 9 MKP N22 C6 SING Y N 10 MKP C13 C12 SING Y N 11 MKP N24 C12 SING N N 12 MKP C12 C5 DOUB Y N 13 MKP C6 C9 DOUB Y N 14 MKP C5 C9 SING Y N 15 MKP C9 C8 SING N N 16 MKP C17 C11 SING N N 17 MKP C8 C11 DOUB Y N 18 MKP C8 C4 SING Y N 19 MKP C11 C2 SING Y N 20 MKP C4 C10 DOUB Y N 21 MKP C2 C1 DOUB Y N 22 MKP C10 C1 SING Y N 23 MKP C10 C16 SING N N 24 MKP O28 C16 DOUB N N 25 MKP C16 N26 SING N N 26 MKP N26 C14 SING N N 27 MKP C14 C3 SING Y N 28 MKP C14 N23 DOUB Y N 29 MKP C3 C7 DOUB Y N 30 MKP N23 O29 SING Y N 31 MKP C7 O29 SING Y N 32 MKP C4 H1 SING N N 33 MKP C5 H2 SING N N 34 MKP C6 H3 SING N N 35 MKP C7 H4 SING N N 36 MKP C17 H5 SING N N 37 MKP C17 H6 SING N N 38 MKP C17 H7 SING N N 39 MKP C20 H8 SING N N 40 MKP C20 H9 SING N N 41 MKP C20 H10 SING N N 42 MKP C1 H11 SING N N 43 MKP C18 H12 SING N N 44 MKP C18 H13 SING N N 45 MKP C18 H14 SING N N 46 MKP C19 H15 SING N N 47 MKP C19 H16 SING N N 48 MKP C19 H17 SING N N 49 MKP C2 H18 SING N N 50 MKP C3 H19 SING N N 51 MKP N24 H20 SING N N 52 MKP N26 H21 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 MKP SMILES ACDLabs 12.01 "c1c(ccc(c1c2cc3c(nc2)N(C(N3)=O)C(C)(C)C)C)C(Nc4ccon4)=O" MKP InChI InChI 1.03 "InChI=1S/C21H21N5O3/c1-12-5-6-13(19(27)24-17-7-8-29-25-17)9-15(12)14-10-16-18(22-11-14)26(20(28)23-16)21(2,3)4/h5-11H,1-4H3,(H,23,28)(H,24,25,27)" MKP InChIKey InChI 1.03 OTRRQGBKFMGRTG-UHFFFAOYSA-N MKP SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1c2cnc3N(C(=O)Nc3c2)C(C)(C)C)C(=O)Nc4ccon4" MKP SMILES CACTVS 3.385 "Cc1ccc(cc1c2cnc3N(C(=O)Nc3c2)C(C)(C)C)C(=O)Nc4ccon4" MKP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1c2cc3c(nc2)N(C(=O)N3)C(C)(C)C)C(=O)Nc4ccon4" MKP SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1c2cc3c(nc2)N(C(=O)N3)C(C)(C)C)C(=O)Nc4ccon4" # # 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 MKP "SYSTEMATIC NAME" ACDLabs 12.01 "3-(3-tert-butyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)-4-methyl-N-(1,2-oxazol-3-yl)benzamide" MKP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-(3-~{tert}-butyl-2-oxidanylidene-1~{H}-imidazo[4,5-b]pyridin-6-yl)-4-methyl-~{N}-(1,2-oxazol-3-yl)benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MKP "Create component" 2019-04-08 RCSB MKP "Initial release" 2019-11-20 RCSB ##