data_EAQ # _chem_comp.id EAQ _chem_comp.name "6-~{tert}-butyl-~{N}-[6-(1~{H}-pyrazol-4-yl)-1~{H}-imidazo[1,2-a]pyridin-2-yl]pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-12 _chem_comp.pdbx_modified_date 2025-12-15 _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 360.412 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EAQ _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 6FYR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI _chem_comp.pdbx_pcm ? # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 EAQ C1 C1 C 0 1 Y N N N N N -4.719 11.797 36.214 2.566 -1.620 -0.076 C1 EAQ 1 EAQ C3 C2 C 0 1 Y N N N N N -5.644 9.757 35.632 3.814 0.399 0.014 C3 EAQ 2 EAQ C11 C3 C 0 1 Y N N N N N -4.220 7.759 35.063 6.280 0.418 0.012 C11 EAQ 3 EAQ C12 C4 C 0 1 N N N N N N -8.468 14.405 36.496 -1.548 0.286 0.014 C12 EAQ 4 EAQ C13 C5 C 0 1 Y N N N N N -9.082 15.771 36.680 -3.026 0.298 0.016 C13 EAQ 5 EAQ C15 C6 C 0 1 Y N N N N N -10.213 16.129 35.930 -3.745 -0.897 -0.032 C15 EAQ 6 EAQ C17 C7 C 0 1 Y N N N N N -10.260 18.293 36.893 -5.749 0.239 0.016 C17 EAQ 7 EAQ C18 C8 C 0 1 Y N N N N N -9.117 17.992 37.656 -5.111 1.464 0.071 C18 EAQ 8 EAQ C19 C9 C 0 1 Y N N N N N -8.520 16.725 37.542 -3.728 1.508 0.071 C19 EAQ 9 EAQ C20 C10 C 0 1 N N N N N N -10.990 19.657 36.947 -7.256 0.187 0.015 C20 EAQ 10 EAQ C21 C11 C 0 1 N N N N N N -10.801 20.407 35.598 -7.799 1.142 1.080 C21 EAQ 11 EAQ C22 C12 C 0 1 N N N N N N -12.514 19.412 37.158 -7.779 0.605 -1.360 C22 EAQ 12 EAQ C23 C13 C 0 1 N N N N N N -10.476 20.528 38.131 -7.717 -1.238 0.326 C23 EAQ 13 EAQ C24 C14 C 0 1 Y N N N N N -3.078 7.224 34.576 7.211 0.357 1.006 C24 EAQ 14 EAQ C27 C15 C 0 1 Y N N N N N -5.190 6.655 34.988 6.776 1.283 -0.983 C27 EAQ 15 EAQ N2 N1 N 0 1 Y N N N N N -5.756 11.036 35.986 2.615 -0.252 -0.014 N2 EAQ 16 EAQ C4 C16 C 0 1 Y N N N N N -4.421 9.166 35.519 4.980 -0.301 -0.019 C4 EAQ 17 EAQ C5 C17 C 0 1 Y N N N N N -3.226 9.991 35.823 4.956 -1.713 -0.079 C5 EAQ 18 EAQ C6 C18 C 0 1 Y N N N N N -3.357 11.273 36.167 3.763 -2.363 -0.106 C6 EAQ 19 EAQ N7 N2 N 0 1 Y N N N N N -5.065 12.970 36.480 1.291 -1.987 -0.091 N7 EAQ 20 EAQ C8 C19 C 0 1 Y N N N N N -6.487 13.055 36.422 0.518 -0.897 -0.041 C8 EAQ 21 EAQ C9 C20 C 0 1 Y N N N N N -6.855 11.785 36.076 1.321 0.197 0.008 C9 EAQ 22 EAQ N10 N3 N 0 1 N N N N N N -7.141 14.218 36.631 -0.883 -0.885 -0.039 N10 EAQ 23 EAQ O14 O1 O 0 1 N N N N N N -9.210 13.494 36.189 -0.931 1.333 0.061 O14 EAQ 24 EAQ N16 N4 N 0 1 Y N N N N N -10.763 17.349 36.060 -5.062 -0.887 -0.030 N16 EAQ 25 EAQ N25 N5 N 0 1 Y N N N N N -3.286 5.974 34.234 8.241 1.153 0.650 N25 EAQ 26 EAQ N26 N6 N 0 1 Y N N N N N -4.563 5.655 34.493 7.945 1.719 -0.595 N26 EAQ 27 EAQ H1 H1 H 0 1 N N N N N N -6.535 9.180 35.432 3.838 1.477 0.062 H1 EAQ 28 EAQ H2 H2 H 0 1 N N N N N N -10.646 15.418 35.242 -3.217 -1.839 -0.070 H2 EAQ 29 EAQ H3 H3 H 0 1 N N N N N N -8.701 18.730 38.325 -5.686 2.378 0.112 H3 EAQ 30 EAQ H4 H4 H 0 1 N N N N N N -7.635 16.487 38.114 -3.203 2.451 0.113 H4 EAQ 31 EAQ H5 H5 H 0 1 N N N N N N -11.321 21.375 35.640 -7.470 2.158 0.859 H5 EAQ 32 EAQ H6 H6 H 0 1 N N N N N N -9.729 20.574 35.419 -8.889 1.105 1.079 H6 EAQ 33 EAQ H7 H7 H 0 1 N N N N N N -11.219 19.802 34.780 -7.426 0.845 2.060 H7 EAQ 34 EAQ H8 H8 H 0 1 N N N N N N -12.672 18.881 38.108 -7.392 -0.076 -2.118 H8 EAQ 35 EAQ H9 H9 H 0 1 N N N N N N -13.040 20.378 37.185 -8.869 0.568 -1.361 H9 EAQ 36 EAQ H10 H10 H 0 1 N N N N N N -12.906 18.804 36.329 -7.450 1.620 -1.581 H10 EAQ 37 EAQ H11 H11 H 0 1 N N N N N N -10.617 19.983 39.076 -7.344 -1.536 1.306 H11 EAQ 38 EAQ H12 H12 H 0 1 N N N N N N -9.407 20.745 37.989 -8.807 -1.275 0.325 H12 EAQ 39 EAQ H13 H13 H 0 1 N N N N N N -11.041 21.471 38.164 -7.330 -1.919 -0.433 H13 EAQ 40 EAQ H14 H14 H 0 1 N N N N N N -2.137 7.746 34.483 7.137 -0.223 1.914 H14 EAQ 41 EAQ H15 H15 H 0 1 N N N N N N -6.226 6.683 35.291 6.277 1.540 -1.906 H15 EAQ 42 EAQ H16 H16 H 0 1 N N N N N N -2.242 9.550 35.765 5.880 -2.272 -0.102 H16 EAQ 43 EAQ H17 H17 H 0 1 N N N N N N -2.502 11.890 36.398 3.733 -3.442 -0.150 H17 EAQ 44 EAQ H19 H19 H 0 1 N N N N N N -7.866 11.446 35.904 0.999 1.227 0.055 H19 EAQ 45 EAQ H20 H20 H 0 1 N N N N N N -6.594 15.007 36.910 -1.375 -1.721 -0.077 H20 EAQ 46 EAQ H21 H21 H 0 1 N N N N N N -2.602 5.358 33.843 9.046 1.306 1.168 H21 EAQ 47 # 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 EAQ N25 N26 SING Y N 1 EAQ N25 C24 SING Y N 2 EAQ N26 C27 DOUB Y N 3 EAQ C24 C11 DOUB Y N 4 EAQ C27 C11 SING Y N 5 EAQ C11 C4 SING N N 6 EAQ C4 C3 DOUB Y N 7 EAQ C4 C5 SING Y N 8 EAQ C21 C20 SING N N 9 EAQ C3 N2 SING Y N 10 EAQ C5 C6 DOUB Y N 11 EAQ C15 N16 DOUB Y N 12 EAQ C15 C13 SING Y N 13 EAQ N2 C9 SING Y N 14 EAQ N2 C1 SING Y N 15 EAQ N16 C17 SING Y N 16 EAQ C9 C8 DOUB Y N 17 EAQ C6 C1 SING Y N 18 EAQ O14 C12 DOUB N N 19 EAQ C1 N7 DOUB Y N 20 EAQ C8 N7 SING Y N 21 EAQ C8 N10 SING N N 22 EAQ C12 N10 SING N N 23 EAQ C12 C13 SING N N 24 EAQ C13 C19 DOUB Y N 25 EAQ C17 C20 SING N N 26 EAQ C17 C18 DOUB Y N 27 EAQ C20 C22 SING N N 28 EAQ C20 C23 SING N N 29 EAQ C19 C18 SING Y N 30 EAQ C3 H1 SING N N 31 EAQ C15 H2 SING N N 32 EAQ C18 H3 SING N N 33 EAQ C19 H4 SING N N 34 EAQ C21 H5 SING N N 35 EAQ C21 H6 SING N N 36 EAQ C21 H7 SING N N 37 EAQ C22 H8 SING N N 38 EAQ C22 H9 SING N N 39 EAQ C22 H10 SING N N 40 EAQ C23 H11 SING N N 41 EAQ C23 H12 SING N N 42 EAQ C23 H13 SING N N 43 EAQ C24 H14 SING N N 44 EAQ C27 H15 SING N N 45 EAQ C5 H16 SING N N 46 EAQ C6 H17 SING N N 47 EAQ C9 H19 SING N N 48 EAQ N10 H20 SING N N 49 EAQ N25 H21 SING N N 50 # 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 EAQ InChI InChI 1.06 "InChI=1S/C20H20N6O/c1-20(2,3)16-6-4-13(8-21-16)19(27)25-17-12-26-11-14(5-7-18(26)24-17)15-9-22-23-10-15/h4-12H,1-3H3,(H,22,23)(H,25,27)" EAQ InChIKey InChI 1.06 BNBGXFKXNXXHEZ-UHFFFAOYSA-N EAQ SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)c1ccc(cn1)C(=O)Nc2cn3cc(ccc3n2)c4c[nH]nc4" EAQ SMILES CACTVS 3.385 "CC(C)(C)c1ccc(cn1)C(=O)Nc2cn3cc(ccc3n2)c4c[nH]nc4" EAQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1ccc(cn1)C(=O)Nc2cn3cc(ccc3n2)c4c[nH]nc4" EAQ SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1ccc(cn1)C(=O)Nc2cn3cc(ccc3n2)c4c[nH]nc4" # _pdbx_chem_comp_identifier.comp_id EAQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "6-~{tert}-butyl-~{N}-[6-(1~{H}-pyrazol-4-yl)imidazo[1,2-a]pyridin-2-yl]pyridine-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EAQ "Create component" 2018-03-12 EBI EAQ "Initial release" 2018-07-18 RCSB EAQ "Other modification" 2019-10-17 PDBE EAQ "Other modification" 2025-12-15 PDBE #