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 H21 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 2018-07-13 _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 361.420 _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 Y _chem_comp.pdbx_model_coordinates_db_code 6FYR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 EAQ C1 C1 C 0 1 Y N N -4.719 11.797 36.214 ? ? ? C1 EAQ 1 EAQ C3 C2 C 0 1 Y N N -5.644 9.757 35.632 ? ? ? C3 EAQ 2 EAQ C11 C3 C 0 1 Y N N -4.220 7.759 35.063 ? ? ? C11 EAQ 3 EAQ C12 C4 C 0 1 N N N -8.468 14.405 36.496 ? ? ? C12 EAQ 4 EAQ C13 C5 C 0 1 Y N N -9.082 15.771 36.680 ? ? ? C13 EAQ 5 EAQ C15 C6 C 0 1 Y N N -10.213 16.129 35.930 ? ? ? C15 EAQ 6 EAQ C17 C7 C 0 1 Y N N -10.260 18.293 36.893 ? ? ? C17 EAQ 7 EAQ C18 C8 C 0 1 Y N N -9.117 17.992 37.656 ? ? ? C18 EAQ 8 EAQ C19 C9 C 0 1 Y N N -8.520 16.725 37.542 ? ? ? C19 EAQ 9 EAQ C20 C10 C 0 1 N N N -10.990 19.657 36.947 ? ? ? C20 EAQ 10 EAQ C21 C11 C 0 1 N N N -10.801 20.407 35.598 ? ? ? C21 EAQ 11 EAQ C22 C12 C 0 1 N N N -12.514 19.412 37.158 ? ? ? C22 EAQ 12 EAQ C23 C13 C 0 1 N N N -10.476 20.528 38.131 ? ? ? C23 EAQ 13 EAQ C24 C14 C 0 1 Y N N -3.078 7.224 34.576 ? ? ? C24 EAQ 14 EAQ C27 C15 C 0 1 Y N N -5.190 6.655 34.988 ? ? ? C27 EAQ 15 EAQ N2 N1 N 0 1 Y N N -5.756 11.036 35.986 ? ? ? N2 EAQ 16 EAQ C4 C16 C 0 1 Y N N -4.421 9.166 35.519 ? ? ? C4 EAQ 17 EAQ C5 C17 C 0 1 Y N N -3.226 9.991 35.823 ? ? ? C5 EAQ 18 EAQ C6 C18 C 0 1 Y N N -3.357 11.273 36.167 ? ? ? C6 EAQ 19 EAQ N7 N2 N 0 1 Y N N -5.065 12.970 36.480 ? ? ? N7 EAQ 20 EAQ C8 C19 C 0 1 Y N N -6.487 13.055 36.422 ? ? ? C8 EAQ 21 EAQ C9 C20 C 0 1 Y N N -6.855 11.785 36.076 ? ? ? C9 EAQ 22 EAQ N10 N3 N 0 1 N N N -7.141 14.218 36.631 ? ? ? N10 EAQ 23 EAQ O14 O1 O 0 1 N N N -9.210 13.494 36.189 ? ? ? O14 EAQ 24 EAQ N16 N4 N 0 1 Y N N -10.763 17.349 36.060 ? ? ? N16 EAQ 25 EAQ N25 N5 N 0 1 Y N N -3.286 5.974 34.234 ? ? ? N25 EAQ 26 EAQ N26 N6 N 0 1 Y N N -4.563 5.655 34.493 ? ? ? N26 EAQ 27 EAQ H1 H1 H 0 1 N N N -6.535 9.180 35.432 ? ? ? H1 EAQ 28 EAQ H2 H2 H 0 1 N N N -10.646 15.418 35.242 ? ? ? H2 EAQ 29 EAQ H3 H3 H 0 1 N N N -8.701 18.730 38.325 ? ? ? H3 EAQ 30 EAQ H4 H4 H 0 1 N N N -7.635 16.487 38.114 ? ? ? H4 EAQ 31 EAQ H5 H5 H 0 1 N N N -11.321 21.375 35.640 ? ? ? H5 EAQ 32 EAQ H6 H6 H 0 1 N N N -9.729 20.574 35.419 ? ? ? H6 EAQ 33 EAQ H7 H7 H 0 1 N N N -11.219 19.802 34.780 ? ? ? H7 EAQ 34 EAQ H8 H8 H 0 1 N N N -12.672 18.881 38.108 ? ? ? H8 EAQ 35 EAQ H9 H9 H 0 1 N N N -13.040 20.378 37.185 ? ? ? H9 EAQ 36 EAQ H10 H10 H 0 1 N N N -12.906 18.804 36.329 ? ? ? H10 EAQ 37 EAQ H11 H11 H 0 1 N N N -10.617 19.983 39.076 ? ? ? H11 EAQ 38 EAQ H12 H12 H 0 1 N N N -9.407 20.745 37.989 ? ? ? H12 EAQ 39 EAQ H13 H13 H 0 1 N N N -11.041 21.471 38.164 ? ? ? H13 EAQ 40 EAQ H14 H14 H 0 1 N N N -2.137 7.746 34.483 ? ? ? H14 EAQ 41 EAQ H15 H15 H 0 1 N N N -6.226 6.683 35.291 ? ? ? H15 EAQ 42 EAQ H16 H16 H 0 1 N N N -2.242 9.550 35.765 ? ? ? H16 EAQ 43 EAQ H17 H17 H 0 1 N N N -2.502 11.890 36.398 ? ? ? H17 EAQ 44 EAQ H18 H18 H 0 1 N N N -4.445 13.724 36.698 ? ? ? H18 EAQ 45 EAQ H19 H19 H 0 1 N N N -7.866 11.446 35.904 ? ? ? H19 EAQ 46 EAQ H20 H20 H 0 1 N N N -6.594 15.007 36.910 ? ? ? H20 EAQ 47 EAQ H21 H21 H 0 1 N N N -2.602 5.358 33.843 ? ? ? H21 EAQ 48 # # 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 N7 H18 SING N N 48 EAQ C9 H19 SING N N 49 EAQ N10 H20 SING N N 50 EAQ N25 H21 SING N N 51 # # 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 1.03 "InChI=1S/C20H21N6O/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/h4-12,24H,1-3H3,(H,22,23)(H,25,27)" EAQ InChIKey InChI 1.03 DAHRTDKHKWJXCL-UHFFFAOYSA-N EAQ SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)c1ccc(cn1)C(=O)Nc2[nH]c3ccc(c[n]3c2)c4c[nH]nc4" EAQ SMILES CACTVS 3.385 "CC(C)(C)c1ccc(cn1)C(=O)Nc2[nH]c3ccc(c[n]3c2)c4c[nH]nc4" EAQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1ccc(cn1)C(=O)NC2=C[N]3=C(N2)C=CC(=C3)c4c[nH]nc4" EAQ SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1ccc(cn1)C(=O)NC2=C[N]3=C(N2)C=CC(=C3)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 2.0.6 _pdbx_chem_comp_identifier.identifier "6-~{tert}-butyl-~{N}-[6-(1~{H}-pyrazol-4-yl)-1~{H}-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 ##