data_A9R # _chem_comp.id A9R _chem_comp.name "7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)-3-(pyridin-2-yl)imidazo[1,2-a]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-28 _chem_comp.pdbx_modified_date 2018-12-07 _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 305.334 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A9R _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 6IL3 _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 A9R N3 N1 N 0 1 Y N N 72.676 53.073 26.002 4.012 1.921 0.940 N3 A9R 1 A9R C4 C1 C 0 1 Y N N 73.256 52.829 27.133 3.258 0.891 1.224 C4 A9R 2 A9R C5 C2 C 0 1 Y N N 73.407 55.026 26.798 2.605 1.669 -0.768 C5 A9R 3 A9R C6 C3 C 0 1 Y N N 73.731 54.028 27.664 2.354 0.703 0.161 C6 A9R 4 A9R C7 C4 C 0 1 Y N N 74.439 54.176 28.946 1.316 -0.355 0.069 C7 A9R 5 A9R C8 C5 C 0 1 Y N N 73.662 54.339 30.096 1.697 -1.718 -0.009 C8 A9R 6 A9R C10 C6 C 0 1 N N N 71.512 53.855 31.008 3.315 -3.457 -0.082 C10 A9R 7 A9R C17 C7 C 0 1 Y N N 77.692 54.352 30.578 -2.341 -0.919 -0.043 C17 A9R 8 A9R C20 C8 C 0 1 Y N N 79.760 53.942 27.539 -3.356 2.667 0.343 C20 A9R 9 A9R C21 C9 C 0 1 Y N N 81.008 53.927 28.119 -4.722 2.536 0.127 C21 A9R 10 A9R C22 C10 C 0 1 Y N N 81.122 54.055 29.492 -5.252 1.287 -0.133 C22 A9R 11 A9R C1 C11 C 0 1 N N N 72.210 55.081 24.592 4.214 3.580 -0.988 C1 A9R 12 A9R N2 N2 N 0 1 Y N N 72.757 54.442 25.772 3.622 2.427 -0.306 N2 A9R 13 A9R O9 O1 O 0 1 N N N 72.320 54.344 29.948 3.010 -2.063 0.000 O9 A9R 14 A9R C11 C12 C 0 1 Y N N 74.269 54.495 31.296 0.733 -2.681 -0.094 C11 A9R 15 A9R C12 C13 C 0 1 Y N N 75.777 54.157 29.022 -0.001 -0.018 0.064 C12 A9R 16 A9R N13 N3 N 0 1 Y N N 76.380 54.311 30.214 -0.962 -0.981 -0.020 N13 A9R 17 A9R C14 C14 C 0 1 Y N N 75.660 54.486 31.353 -0.622 -2.305 -0.102 C14 A9R 18 A9R N15 N4 N 0 1 Y N N 76.496 54.625 32.365 -1.742 -3.019 -0.175 N15 A9R 19 A9R C16 C15 C 0 1 Y N N 77.732 54.555 31.913 -2.792 -2.204 -0.148 C16 A9R 20 A9R C18 C16 C 0 1 Y N N 78.841 54.210 29.702 -3.168 0.301 0.019 C18 A9R 21 A9R C19 C17 C 0 1 Y N N 78.652 54.081 28.340 -2.567 1.533 0.288 C19 A9R 22 A9R N29 N5 N 0 1 Y N N 80.047 54.191 30.237 -4.480 0.220 -0.181 N29 A9R 23 A9R H1 H1 H 0 1 N N N 73.356 51.856 27.591 3.319 0.289 2.119 H1 A9R 24 A9R H2 H2 H 0 1 N N N 73.627 56.077 26.910 2.085 1.803 -1.705 H2 A9R 25 A9R H3 H3 H 0 1 N N N 70.451 53.930 30.726 2.912 -3.863 -1.009 H3 A9R 26 A9R H4 H4 H 0 1 N N N 71.765 52.803 31.207 4.396 -3.593 -0.064 H4 A9R 27 A9R H5 H5 H 0 1 N N N 71.693 54.453 31.913 2.869 -3.977 0.766 H5 A9R 28 A9R H6 H6 H 0 1 N N N 79.653 53.846 26.469 -2.919 3.634 0.544 H6 A9R 29 A9R H7 H7 H 0 1 N N N 81.891 53.816 27.507 -5.364 3.403 0.164 H7 A9R 30 A9R H8 H8 H 0 1 N N N 82.098 54.043 29.954 -6.314 1.184 -0.301 H8 A9R 31 A9R H9 H9 H 0 1 N N N 71.744 54.322 23.946 5.035 3.245 -1.622 H9 A9R 32 A9R H10 H10 H 0 1 N N N 71.454 55.821 24.893 3.456 4.067 -1.603 H10 A9R 33 A9R H11 H11 H 0 1 N N N 73.017 55.585 24.041 4.590 4.286 -0.249 H11 A9R 34 A9R H12 H12 H 0 1 N N N 73.684 54.624 32.194 1.009 -3.724 -0.154 H12 A9R 35 A9R H13 H13 H 0 1 N N N 76.369 54.019 28.129 -0.288 1.021 0.129 H13 A9R 36 A9R H14 H14 H 0 1 N N N 78.627 54.645 32.510 -3.828 -2.509 -0.191 H14 A9R 37 A9R H15 H15 H 0 1 N N N 77.659 54.089 27.915 -1.501 1.599 0.450 H15 A9R 38 # 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 A9R C1 N2 SING N N 1 A9R N2 N3 SING Y N 2 A9R N2 C5 SING Y N 3 A9R N3 C4 DOUB Y N 4 A9R C5 C6 DOUB Y N 5 A9R C4 C6 SING Y N 6 A9R C20 C21 DOUB Y N 7 A9R C20 C19 SING Y N 8 A9R C6 C7 SING N N 9 A9R C21 C22 SING Y N 10 A9R C19 C18 DOUB Y N 11 A9R C7 C12 DOUB Y N 12 A9R C7 C8 SING Y N 13 A9R C12 N13 SING Y N 14 A9R C22 N29 DOUB Y N 15 A9R C18 N29 SING Y N 16 A9R C18 C17 SING N N 17 A9R O9 C8 SING N N 18 A9R O9 C10 SING N N 19 A9R C8 C11 DOUB Y N 20 A9R N13 C17 SING Y N 21 A9R N13 C14 SING Y N 22 A9R C17 C16 DOUB Y N 23 A9R C11 C14 SING Y N 24 A9R C14 N15 DOUB Y N 25 A9R C16 N15 SING Y N 26 A9R C4 H1 SING N N 27 A9R C5 H2 SING N N 28 A9R C10 H3 SING N N 29 A9R C10 H4 SING N N 30 A9R C10 H5 SING N N 31 A9R C20 H6 SING N N 32 A9R C21 H7 SING N N 33 A9R C22 H8 SING N N 34 A9R C1 H9 SING N N 35 A9R C1 H10 SING N N 36 A9R C1 H11 SING N N 37 A9R C11 H12 SING N N 38 A9R C12 H13 SING N N 39 A9R C16 H14 SING N N 40 A9R C19 H15 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 A9R SMILES ACDLabs 12.01 "n1cc(cn1C)c2cn3c(cnc3cc2OC)c4ncccc4" A9R InChI InChI 1.03 "InChI=1S/C17H15N5O/c1-21-10-12(8-20-21)13-11-22-15(14-5-3-4-6-18-14)9-19-17(22)7-16(13)23-2/h3-11H,1-2H3" A9R InChIKey InChI 1.03 QKGWUZMVBVLWES-UHFFFAOYSA-N A9R SMILES_CANONICAL CACTVS 3.385 "COc1cc2ncc(n2cc1c3cnn(C)c3)c4ccccn4" A9R SMILES CACTVS 3.385 "COc1cc2ncc(n2cc1c3cnn(C)c3)c4ccccn4" A9R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)c2cn3c(cc2OC)ncc3c4ccccn4" A9R SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)c2cn3c(cc2OC)ncc3c4ccccn4" # 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 A9R "SYSTEMATIC NAME" ACDLabs 12.01 "7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)-3-(pyridin-2-yl)imidazo[1,2-a]pyridine" A9R "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-methoxy-6-(1-methylpyrazol-4-yl)-3-pyridin-2-yl-imidazo[1,2-a]pyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A9R "Create component" 2018-10-28 PDBJ A9R "Initial release" 2018-12-12 RCSB #