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 
# 
