data_2KR # _chem_comp.id 2KR _chem_comp.name "N-[4-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)phenyl]-5-methylpyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-09 _chem_comp.pdbx_modified_date 2014-09-05 _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 331.371 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2KR _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 4P1R _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 2KR C01 C1 C 0 1 N N N 27.593 -73.151 -23.431 4.517 -3.176 -0.793 C01 2KR 1 2KR O02 O1 O 0 1 N N N 27.150 -74.490 -23.065 3.318 -2.453 -0.505 O02 2KR 2 2KR C03 C2 C 0 1 Y N N 26.228 -75.038 -24.016 3.439 -1.122 -0.295 C03 2KR 3 2KR N04 N1 N 0 1 Y N N 25.984 -74.516 -25.223 4.562 -0.453 -0.341 N04 2KR 4 2KR C05 C3 C 0 1 Y N N 25.026 -75.308 -25.843 4.319 0.859 -0.089 C05 2KR 5 2KR C06 C4 C 0 1 Y N N 24.395 -75.266 -27.074 5.130 1.994 -0.013 C06 2KR 6 2KR C07 C5 C 0 1 Y N N 23.437 -76.248 -27.420 4.531 3.207 0.274 C07 2KR 7 2KR C08 C6 C 0 1 Y N N 23.160 -77.242 -26.491 3.162 3.261 0.475 C08 2KR 8 2KR N09 N2 N 0 1 Y N N 23.769 -77.275 -25.317 2.414 2.178 0.400 N09 2KR 9 2KR C10 C7 C 0 1 Y N N 24.704 -76.322 -24.968 2.936 0.994 0.128 C10 2KR 10 2KR N11 N3 N 0 1 Y N N 25.472 -76.161 -23.843 2.405 -0.276 -0.008 N11 2KR 11 2KR C12 C8 C 0 1 Y N N 25.414 -76.926 -22.722 1.052 -0.628 0.117 C12 2KR 12 2KR C13 C9 C 0 1 Y N N 25.764 -78.280 -22.673 0.647 -1.468 1.145 C13 2KR 13 2KR C14 C10 C 0 1 Y N N 25.656 -78.973 -21.465 -0.684 -1.815 1.269 C14 2KR 14 2KR C15 C11 C 0 1 Y N N 25.195 -78.324 -20.334 -1.617 -1.324 0.365 C15 2KR 15 2KR N16 N4 N 0 1 N N N 25.034 -78.943 -19.033 -2.966 -1.674 0.491 N16 2KR 16 2KR C17 C12 C 0 1 Y N N 25.168 -80.340 -18.699 -3.956 -0.738 0.218 C17 2KR 17 2KR C18 C13 C 0 1 Y N N 25.303 -80.673 -17.312 -5.292 -1.125 0.224 C18 2KR 18 2KR C19 C14 C 0 1 Y N N 25.437 -81.997 -16.912 -6.267 -0.183 -0.049 C19 2KR 19 2KR C20 C15 C 0 1 Y N N 25.426 -82.959 -17.889 -5.872 1.120 -0.321 C20 2KR 20 2KR C21 C16 C 0 1 N N N 25.565 -84.457 -17.479 -6.900 2.180 -0.623 C21 2KR 21 2KR C22 C17 C 0 1 Y N N 25.276 -82.591 -19.265 -4.528 1.435 -0.311 C22 2KR 22 2KR N23 N5 N 0 1 Y N N 25.140 -81.293 -19.614 -3.620 0.517 -0.042 N23 2KR 23 2KR C24 C18 C 0 1 Y N N 24.850 -76.967 -20.405 -1.211 -0.483 -0.663 C24 2KR 24 2KR C25 C19 C 0 1 Y N N 24.956 -76.288 -21.585 0.119 -0.132 -0.784 C25 2KR 25 2KR H1 H1 H 0 1 N N N 28.296 -72.777 -22.672 4.973 -2.777 -1.699 H1 2KR 26 2KR H2 H2 H 0 1 N N N 28.094 -73.185 -24.410 5.212 -3.073 0.040 H2 2KR 27 2KR H3 H3 H 0 1 N N N 26.723 -72.480 -23.488 4.279 -4.229 -0.939 H3 2KR 28 2KR H4 H4 H 0 1 N N N 24.635 -74.480 -27.774 6.196 1.926 -0.174 H4 2KR 29 2KR H5 H5 H 0 1 N N N 22.937 -76.225 -28.377 5.127 4.105 0.340 H5 2KR 30 2KR H6 H6 H 0 1 N N N 22.433 -78.003 -26.732 2.697 4.210 0.699 H6 2KR 31 2KR H7 H7 H 0 1 N N N 26.114 -78.785 -23.561 1.372 -1.851 1.848 H7 2KR 32 2KR H8 H8 H 0 1 N N N 25.933 -80.016 -21.414 -0.999 -2.469 2.069 H8 2KR 33 2KR H9 H9 H 0 1 N N N 24.803 -78.329 -18.278 -3.209 -2.571 0.769 H9 2KR 34 2KR H10 H10 H 0 1 N N N 25.301 -79.888 -16.571 -5.564 -2.148 0.440 H10 2KR 35 2KR H11 H11 H 0 1 N N N 25.546 -82.259 -15.870 -7.313 -0.454 -0.051 H11 2KR 36 2KR H12 H12 H 0 1 N N N 26.628 -84.738 -17.471 -7.208 2.663 0.304 H12 2KR 37 2KR H13 H13 H 0 1 N N N 25.139 -84.603 -16.475 -6.469 2.923 -1.294 H13 2KR 38 2KR H14 H14 H 0 1 N N N 25.025 -85.086 -18.202 -7.766 1.720 -1.099 H14 2KR 39 2KR H15 H15 H 0 1 N N N 25.272 -83.355 -20.028 -4.216 2.447 -0.522 H15 2KR 40 2KR H16 H16 H 0 1 N N N 24.498 -76.456 -19.521 -1.936 -0.101 -1.366 H16 2KR 41 2KR H17 H17 H 0 1 N N N 24.680 -75.245 -21.630 0.435 0.524 -1.581 H17 2KR 42 # 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 2KR C07 C06 DOUB Y N 1 2KR C07 C08 SING Y N 2 2KR C06 C05 SING Y N 3 2KR C08 N09 DOUB Y N 4 2KR C05 N04 SING Y N 5 2KR C05 C10 DOUB Y N 6 2KR N09 C10 SING Y N 7 2KR N04 C03 DOUB Y N 8 2KR C10 N11 SING Y N 9 2KR C03 N11 SING Y N 10 2KR C03 O02 SING N N 11 2KR N11 C12 SING N N 12 2KR C01 O02 SING N N 13 2KR C12 C13 DOUB Y N 14 2KR C12 C25 SING Y N 15 2KR C13 C14 SING Y N 16 2KR C25 C24 DOUB Y N 17 2KR C14 C15 DOUB Y N 18 2KR C24 C15 SING Y N 19 2KR C15 N16 SING N N 20 2KR N23 C22 DOUB Y N 21 2KR N23 C17 SING Y N 22 2KR C22 C20 SING Y N 23 2KR N16 C17 SING N N 24 2KR C17 C18 DOUB Y N 25 2KR C20 C21 SING N N 26 2KR C20 C19 DOUB Y N 27 2KR C18 C19 SING Y N 28 2KR C01 H1 SING N N 29 2KR C01 H2 SING N N 30 2KR C01 H3 SING N N 31 2KR C06 H4 SING N N 32 2KR C07 H5 SING N N 33 2KR C08 H6 SING N N 34 2KR C13 H7 SING N N 35 2KR C14 H8 SING N N 36 2KR N16 H9 SING N N 37 2KR C18 H10 SING N N 38 2KR C19 H11 SING N N 39 2KR C21 H12 SING N N 40 2KR C21 H13 SING N N 41 2KR C21 H14 SING N N 42 2KR C22 H15 SING N N 43 2KR C24 H16 SING N N 44 2KR C25 H17 SING N N 45 # 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 2KR SMILES ACDLabs 12.01 "n1cccc2nc(OC)n(c12)c4ccc(Nc3ncc(cc3)C)cc4" 2KR InChI InChI 1.03 "InChI=1S/C19H17N5O/c1-13-5-10-17(21-12-13)22-14-6-8-15(9-7-14)24-18-16(4-3-11-20-18)23-19(24)25-2/h3-12H,1-2H3,(H,21,22)" 2KR InChIKey InChI 1.03 ZAIBUTICQXDSIC-UHFFFAOYSA-N 2KR SMILES_CANONICAL CACTVS 3.385 "COc1nc2cccnc2n1c3ccc(Nc4ccc(C)cn4)cc3" 2KR SMILES CACTVS 3.385 "COc1nc2cccnc2n1c3ccc(Nc4ccc(C)cn4)cc3" 2KR SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(nc1)Nc2ccc(cc2)n3c4c(cccn4)nc3OC" 2KR SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc(nc1)Nc2ccc(cc2)n3c4c(cccn4)nc3OC" # 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 2KR "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)phenyl]-5-methylpyridin-2-amine" 2KR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[4-(2-methoxyimidazo[4,5-b]pyridin-3-yl)phenyl]-5-methyl-pyridin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2KR "Create component" 2014-04-09 RCSB 2KR "Initial release" 2014-07-23 RCSB 2KR "Modify descriptor" 2014-09-05 RCSB #