data_1UK # _chem_comp.id 1UK _chem_comp.name "N-{6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 F3 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-07 _chem_comp.pdbx_modified_date 2013-07-12 _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 335.284 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1UK _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 4KZC _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 1UK F2 F2 F 0 1 N N N 25.136 13.358 18.692 -4.201 -1.489 -1.723 F2 1UK 1 1UK C14 C14 C 0 1 N N N 26.274 13.565 19.351 -4.708 -0.424 -0.971 C14 1UK 2 1UK F F F 0 1 N N N 26.464 14.880 19.402 -5.189 0.568 -1.833 F 1UK 3 1UK F1 F1 F 0 1 N N N 27.222 13.081 18.558 -5.751 -0.882 -0.159 F1 1UK 4 1UK C12 C12 C 0 1 Y N N 26.280 12.927 20.715 -3.613 0.148 -0.108 C12 1UK 5 1UK C11 C11 C 0 1 Y N N 27.392 12.187 21.317 -3.872 1.224 0.736 C11 1UK 6 1UK N4 N4 N 0 1 N N N 28.587 12.117 20.724 -5.149 1.771 0.779 N4 1UK 7 1UK N3 N3 N 0 1 Y N N 27.240 11.576 22.515 -2.917 1.734 1.499 N3 1UK 8 1UK C10 C10 C 0 1 Y N N 26.067 11.661 23.156 -1.691 1.249 1.492 C10 1UK 9 1UK C13 C13 C 0 1 Y N N 25.096 13.006 21.447 -2.343 -0.392 -0.142 C13 1UK 10 1UK C9 C9 C 0 1 Y N N 24.969 12.365 22.678 -1.357 0.175 0.673 C9 1UK 11 1UK C5 C5 C 0 1 Y N N 23.646 12.317 23.372 0.024 -0.370 0.672 C5 1UK 12 1UK C4 C4 C 0 1 Y N N 22.612 13.182 23.007 1.057 0.396 0.227 C4 1UK 13 1UK C6 C6 C 0 1 Y N N 23.412 11.378 24.452 0.266 -1.682 1.140 C6 1UK 14 1UK C7 C7 C 0 1 Y N N 22.227 11.264 25.092 1.533 -2.172 1.137 C7 1UK 15 1UK C8 C8 C 0 1 Y N N 21.159 12.106 24.698 2.589 -1.364 0.666 C8 1UK 16 1UK N1 N1 N 0 1 Y N N 21.387 13.073 23.655 2.329 -0.094 0.222 N1 1UK 17 1UK C3 C3 C 0 1 Y N N 20.201 13.740 23.442 3.527 0.449 -0.166 C3 1UK 18 1UK N2 N2 N 0 1 Y N N 19.894 12.148 25.112 3.892 -1.584 0.553 N2 1UK 19 1UK C2 C2 C 0 1 Y N N 19.279 13.153 24.336 4.480 -0.493 0.049 C2 1UK 20 1UK N N N 0 1 N N N 17.920 13.381 24.540 5.850 -0.347 -0.213 N 1UK 21 1UK C1 C1 C 0 1 N N N 17.115 14.347 23.998 6.319 0.809 -0.724 C1 1UK 22 1UK O O O 0 1 N N N 17.557 15.253 23.298 5.556 1.723 -0.957 O 1UK 23 1UK C C C 0 1 N N N 15.666 14.263 24.374 7.791 0.966 -1.006 C 1UK 24 1UK H1 H1 H 0 1 N N N 29.214 11.591 21.298 -5.854 1.402 0.223 H1 1UK 25 1UK H2 H2 H 0 1 N N N 28.492 11.668 19.836 -5.336 2.520 1.365 H2 1UK 26 1UK H3 H3 H 0 1 N N N 25.969 11.151 24.103 -0.938 1.691 2.127 H3 1UK 27 1UK H4 H4 H 0 1 N N N 24.265 13.573 21.054 -2.115 -1.230 -0.784 H4 1UK 28 1UK H5 H5 H 0 1 N N N 22.761 13.922 22.235 0.868 1.399 -0.126 H5 1UK 29 1UK H6 H6 H 0 1 N N N 24.225 10.738 24.760 -0.550 -2.290 1.499 H6 1UK 30 1UK H7 H7 H 0 1 N N N 22.097 10.545 25.888 1.731 -3.172 1.492 H7 1UK 31 1UK H8 H8 H 0 1 N N N 20.016 14.541 22.741 3.682 1.440 -0.566 H8 1UK 32 1UK H9 H9 H 0 1 N N N 17.469 12.750 25.171 6.460 -1.077 -0.028 H9 1UK 33 1UK H10 H10 H 0 1 N N N 15.122 15.110 23.931 8.312 0.048 -0.736 H10 1UK 34 1UK H11 H11 H 0 1 N N N 15.244 13.319 23.998 7.938 1.168 -2.067 H11 1UK 35 1UK H12 H12 H 0 1 N N N 15.569 14.297 25.469 8.187 1.795 -0.420 H12 1UK 36 # 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 1UK F1 C14 SING N N 1 1UK F2 C14 SING N N 2 1UK C14 F SING N N 3 1UK C14 C12 SING N N 4 1UK C12 C11 DOUB Y N 5 1UK C12 C13 SING Y N 6 1UK N4 C11 SING N N 7 1UK C11 N3 SING Y N 8 1UK C13 C9 DOUB Y N 9 1UK N3 C10 DOUB Y N 10 1UK C9 C10 SING Y N 11 1UK C9 C5 SING N N 12 1UK C4 C5 DOUB Y N 13 1UK C4 N1 SING Y N 14 1UK O C1 DOUB N N 15 1UK C5 C6 SING Y N 16 1UK C3 N1 SING Y N 17 1UK C3 C2 DOUB Y N 18 1UK N1 C8 SING Y N 19 1UK C1 C SING N N 20 1UK C1 N SING N N 21 1UK C2 N SING N N 22 1UK C2 N2 SING Y N 23 1UK C6 C7 DOUB Y N 24 1UK C8 C7 SING Y N 25 1UK C8 N2 DOUB Y N 26 1UK N4 H1 SING N N 27 1UK N4 H2 SING N N 28 1UK C10 H3 SING N N 29 1UK C13 H4 SING N N 30 1UK C4 H5 SING N N 31 1UK C6 H6 SING N N 32 1UK C7 H7 SING N N 33 1UK C3 H8 SING N N 34 1UK N H9 SING N N 35 1UK C H10 SING N N 36 1UK C H11 SING N N 37 1UK C H12 SING N N 38 # 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 1UK SMILES ACDLabs 12.01 "FC(F)(F)c3cc(c1ccc2nc(cn2c1)NC(=O)C)cnc3N" 1UK InChI InChI 1.03 "InChI=1S/C15H12F3N5O/c1-8(24)21-12-7-23-6-9(2-3-13(23)22-12)10-4-11(15(16,17)18)14(19)20-5-10/h2-7H,1H3,(H2,19,20)(H,21,24)" 1UK InChIKey InChI 1.03 TVUPSIBSWDXJGQ-UHFFFAOYSA-N 1UK SMILES_CANONICAL CACTVS 3.370 "CC(=O)Nc1cn2cc(ccc2n1)c3cnc(N)c(c3)C(F)(F)F" 1UK SMILES CACTVS 3.370 "CC(=O)Nc1cn2cc(ccc2n1)c3cnc(N)c(c3)C(F)(F)F" 1UK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1cn2cc(ccc2n1)c3cc(c(nc3)N)C(F)(F)F" 1UK SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1cn2cc(ccc2n1)c3cc(c(nc3)N)C(F)(F)F" # 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 1UK "SYSTEMATIC NAME" ACDLabs 12.01 "N-{6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl}acetamide" 1UK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[6-[6-azanyl-5-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1UK "Create component" 2013-06-07 RCSB 1UK "Initial release" 2013-07-17 RCSB #