data_AQY
# 
_chem_comp.id                                    AQY 
_chem_comp.name                                  "N-{4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}-2-methyl-1-oxo-1lambda~5~-pyridine-4-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H19 F N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-07-25 
_chem_comp.pdbx_modified_date                    2018-01-12 
_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                        454.456 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AQY 
_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        5WJJ 
_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 
AQY C4  C1  C 0  1 Y N N 19.001 -6.147 1.999  4.014  -0.539 0.367  C4  AQY 1  
AQY C5  C2  C 0  1 Y N N 18.932 -7.355 2.722  3.143  -1.531 0.815  C5  AQY 2  
AQY C6  C3  C 0  1 Y N N 20.088 -7.938 3.208  3.589  -2.830 0.948  C6  AQY 3  
AQY C7  C4  C 0  1 Y N N 21.306 -7.332 2.931  4.901  -3.149 0.636  C7  AQY 4  
AQY C13 C5  C 0  1 Y N N 14.420 -4.186 -1.159 2.789  5.299  -0.004 C13 AQY 5  
AQY C17 C6  C 0  1 Y N N 16.588 -5.189 2.134  2.266  1.248  -0.187 C17 AQY 6  
AQY C20 C7  C 0  1 Y N N 17.004 -4.866 5.869  0.270  -1.566 -1.670 C20 AQY 7  
AQY C22 C8  C 0  1 Y N N 14.725 -4.868 5.410  -1.173 -0.253 -0.426 C22 AQY 8  
AQY C24 C9  C 0  1 N N N 12.283 -4.470 5.337  -3.487 -0.786 -0.393 C24 AQY 9  
AQY C26 C10 C 0  1 Y N N 11.084 -4.426 6.200  -4.874 -0.466 0.008  C26 AQY 10 
AQY C28 C11 C 0  1 Y N N 8.865  -3.664 6.724  -6.460 0.898  1.176  C28 AQY 11 
AQY C1  C12 C 0  1 N N N 22.702 -5.491 1.919  7.196  -2.520 -0.148 C1  AQY 12 
AQY C2  C13 C 0  1 Y N N 21.374 -6.141 2.198  5.771  -2.167 0.190  C2  AQY 13 
AQY C3  C14 C 0  1 Y N N 20.228 -5.554 1.714  5.333  -0.865 0.054  C3  AQY 14 
AQY F8  F1  F 0  1 N N N 22.431 -7.886 3.407  5.334  -4.422 0.767  F8  AQY 15 
AQY C9  C15 C 0  1 Y N N 17.748 -5.591 1.468  3.538  0.856  0.217  C9  AQY 16 
AQY N10 N1  N 0  1 Y N N 17.568 -5.453 0.149  4.255  1.960  0.446  N10 AQY 17 
AQY C11 C16 C 0  1 Y N N 16.361 -4.980 -0.064 3.507  3.030  0.210  C11 AQY 18 
AQY C12 C17 C 0  1 Y N N 15.688 -4.662 -1.261 3.775  4.410  0.297  C12 AQY 19 
AQY C14 C18 C 0  1 Y N N 13.778 -4.029 0.078  1.525  4.842  -0.395 C14 AQY 20 
AQY N15 N2  N 0  1 Y N N 14.415 -4.303 1.185  1.272  3.563  -0.482 N15 AQY 21 
AQY N16 N3  N 0  1 Y N N 15.721 -4.793 1.140  2.260  2.619  -0.186 N16 AQY 22 
AQY C18 C19 C 0  1 Y N N 16.288 -5.090 3.576  1.143  0.362  -0.544 C18 AQY 23 
AQY C19 C20 C 0  1 Y N N 17.320 -4.990 4.531  1.343  -0.761 -1.363 C19 AQY 24 
AQY N21 N4  N 0  1 Y N N 15.743 -4.813 6.269  -0.937 -1.298 -1.206 N21 AQY 25 
AQY N23 N5  N 0  1 N N N 13.449 -4.776 5.955  -2.467 -0.016 0.036  N23 AQY 26 
AQY O25 O1  O 0  1 N N N 12.196 -4.243 4.141  -3.267 -1.743 -1.109 O25 AQY 27 
AQY C27 C21 C 0  1 Y N N 9.946  -3.669 5.854  -5.150 0.635  0.826  C27 AQY 28 
AQY N29 N6  N 1  1 Y N N 8.915  -4.347 7.865  -7.443 0.128  0.748  N29 AQY 29 
AQY O30 O2  O -1 1 N N N 7.779  -4.300 8.714  -8.770 0.431  1.136  O30 AQY 30 
AQY C31 C22 C 0  1 Y N N 9.969  -5.070 8.233  -7.226 -0.917 -0.029 C31 AQY 31 
AQY C32 C23 C 0  1 N N N 9.994  -5.834 9.539  -8.391 -1.758 -0.485 C32 AQY 32 
AQY C33 C24 C 0  1 Y N N 11.082 -5.131 7.415  -5.948 -1.252 -0.426 C33 AQY 33 
AQY C34 C25 C 0  1 Y N N 14.960 -5.000 4.039  -0.148 0.607  -0.063 C34 AQY 34 
AQY H1  H1  H 0  1 N N N 17.976 -7.826 2.897  2.120  -1.283 1.059  H1  AQY 35 
AQY H2  H2  H 0  1 N N N 20.044 -8.846 3.791  2.915  -3.599 1.295  H2  AQY 36 
AQY H3  H3  H 0  1 N N N 13.888 -3.920 -2.061 2.980  6.360  0.063  H3  AQY 37 
AQY H4  H4  H 0  1 N N N 17.797 -4.811 6.600  0.416  -2.429 -2.303 H4  AQY 38 
AQY H5  H5  H 0  1 N N N 7.977  -3.102 6.473  -6.682 1.743  1.810  H5  AQY 39 
AQY H6  H6  H 0  1 N N N 22.942 -4.784 2.727  7.261  -2.800 -1.200 H6  AQY 40 
AQY H7  H7  H 0  1 N N N 23.484 -6.263 1.864  7.838  -1.660 0.040  H7  AQY 41 
AQY H8  H8  H 0  1 N N N 22.652 -4.951 0.962  7.519  -3.357 0.471  H8  AQY 42 
AQY H9  H9  H 0  1 N N N 20.279 -4.651 1.124  6.012  -0.100 -0.293 H9  AQY 43 
AQY H10 H10 H 0  1 N N N 16.162 -4.792 -2.222 4.752  4.759  0.599  H10 AQY 44 
AQY H11 H11 H 0  1 N N N 12.756 -3.681 0.115  0.748  5.556  -0.627 H11 AQY 45 
AQY H12 H12 H 0  1 N N N 18.353 -5.010 4.217  2.326  -0.989 -1.748 H12 AQY 46 
AQY H13 H13 H 0  1 N N N 13.383 -4.961 6.936  -2.633 0.702  0.666  H13 AQY 47 
AQY H14 H14 H 0  1 N N N 9.916  -3.106 4.933  -4.351 1.269  1.180  H14 AQY 48 
AQY H16 H16 H 0  1 N N N 10.399 -5.190 10.333 -8.777 -1.365 -1.425 H16 AQY 49 
AQY H17 H17 H 0  1 N N N 8.972  -6.142 9.803  -8.061 -2.787 -0.630 H17 AQY 50 
AQY H18 H18 H 0  1 N N N 10.629 -6.725 9.430  -9.176 -1.731 0.270  H18 AQY 51 
AQY H19 H19 H 0  1 N N N 11.942 -5.715 7.707  -5.778 -2.108 -1.063 H19 AQY 52 
AQY H20 H20 H 0  1 N N N 14.135 -5.033 3.343  -0.343 1.453  0.580  H20 AQY 53 
# 
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 
AQY C12 C13 DOUB Y N 1  
AQY C12 C11 SING Y N 2  
AQY C13 C14 SING Y N 3  
AQY C11 N10 DOUB Y N 4  
AQY C11 N16 SING Y N 5  
AQY C14 N15 DOUB Y N 6  
AQY N10 C9  SING Y N 7  
AQY N16 N15 SING Y N 8  
AQY N16 C17 SING Y N 9  
AQY C9  C4  SING N N 10 
AQY C9  C17 DOUB Y N 11 
AQY C3  C4  DOUB Y N 12 
AQY C3  C2  SING Y N 13 
AQY C1  C2  SING N N 14 
AQY C4  C5  SING Y N 15 
AQY C17 C18 SING N N 16 
AQY C2  C7  DOUB Y N 17 
AQY C5  C6  DOUB Y N 18 
AQY C7  C6  SING Y N 19 
AQY C7  F8  SING N N 20 
AQY C18 C34 DOUB Y N 21 
AQY C18 C19 SING Y N 22 
AQY C34 C22 SING Y N 23 
AQY O25 C24 DOUB N N 24 
AQY C19 C20 DOUB Y N 25 
AQY C24 N23 SING N N 26 
AQY C24 C26 SING N N 27 
AQY C22 N23 SING N N 28 
AQY C22 N21 DOUB Y N 29 
AQY C27 C26 DOUB Y N 30 
AQY C27 C28 SING Y N 31 
AQY C20 N21 SING Y N 32 
AQY C26 C33 SING Y N 33 
AQY C28 N29 DOUB Y N 34 
AQY C33 C31 DOUB Y N 35 
AQY N29 C31 SING Y N 36 
AQY N29 O30 SING N N 37 
AQY C31 C32 SING N N 38 
AQY C5  H1  SING N N 39 
AQY C6  H2  SING N N 40 
AQY C13 H3  SING N N 41 
AQY C20 H4  SING N N 42 
AQY C28 H5  SING N N 43 
AQY C1  H6  SING N N 44 
AQY C1  H7  SING N N 45 
AQY C1  H8  SING N N 46 
AQY C3  H9  SING N N 47 
AQY C12 H10 SING N N 48 
AQY C14 H11 SING N N 49 
AQY C19 H12 SING N N 50 
AQY N23 H13 SING N N 51 
AQY C27 H14 SING N N 52 
AQY C32 H16 SING N N 53 
AQY C32 H17 SING N N 54 
AQY C32 H18 SING N N 55 
AQY C33 H19 SING N N 56 
AQY C34 H20 SING N N 57 
# 
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 
AQY SMILES           ACDLabs              12.01 "c1(ccc(F)c(C)c1)c4c(c3cc(NC(c2cc([n+](cc2)[O-])C)=O)ncc3)n5c(n4)cccn5"                                                                                       
AQY InChI            InChI                1.03  "InChI=1S/C25H19FN6O2/c1-15-12-17(5-6-20(15)26)23-24(32-22(30-23)4-3-9-28-32)18-7-10-27-21(14-18)29-25(33)19-8-11-31(34)16(2)13-19/h3-14H,1-2H3,(H,27,29,33)" 
AQY InChIKey         InChI                1.03  RNPHICWBCUQEML-UHFFFAOYSA-N                                                                                                                                   
AQY SMILES_CANONICAL CACTVS               3.385 "Cc1cc(ccc1F)c2nc3cccnn3c2c4ccnc(NC(=O)c5cc[n+]([O-])c(C)c5)c4"                                                                                               
AQY SMILES           CACTVS               3.385 "Cc1cc(ccc1F)c2nc3cccnn3c2c4ccnc(NC(=O)c5cc[n+]([O-])c(C)c5)c4"                                                                                               
AQY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1F)c2c(n3c(n2)cccn3)c4ccnc(c4)NC(=O)c5cc[n+](c(c5)C)[O-]"                                                                                           
AQY SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1F)c2c(n3c(n2)cccn3)c4ccnc(c4)NC(=O)c5cc[n+](c(c5)C)[O-]"                                                                                           
# 
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 
AQY "SYSTEMATIC NAME" ACDLabs              12.01 "N-{4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}-2-methyl-1-oxo-1lambda~5~-pyridine-4-carboxamide"         
AQY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-[2-(4-fluoranyl-3-methyl-phenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl]-2-methyl-1-oxidanidyl-pyridin-1-ium-4-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 
AQY "Create component" 2017-07-25 RCSB 
AQY "Initial release"  2018-01-17 RCSB 
# 
