data_UAU
# 
_chem_comp.id                                    UAU 
_chem_comp.name                                  "(4S)-N-{4-[(2S)-2-methylmorpholin-4-yl]pyridin-3-yl}-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H22 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-15 
_chem_comp.pdbx_modified_date                    2023-03-17 
_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                        414.460 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UAU 
_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        8DJC 
_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 
UAU C13 C1  C 0 1 Y N N 16.283 -19.572 77.770 -4.911 -2.771 0.476  C13 UAU 1  
UAU C16 C2  C 0 1 Y N N 15.717 -19.231 80.453 -2.228 -2.075 0.528  C16 UAU 2  
UAU C15 C3  C 0 1 Y N N 14.690 -19.285 79.526 -2.605 -3.390 0.712  C15 UAU 3  
UAU C19 C4  C 0 1 Y N N 22.112 -15.815 79.269 2.547  1.058  0.423  C19 UAU 4  
UAU C20 C5  C 0 1 Y N N 21.340 -15.190 78.274 3.015  -0.229 0.133  C20 UAU 5  
UAU C21 C6  C 0 1 Y N N 21.974 -14.334 77.373 4.352  -0.518 0.393  C21 UAU 6  
UAU C22 C7  C 0 1 Y N N 23.331 -14.138 77.499 5.162  0.466  0.924  C22 UAU 7  
UAU C24 C8  C 0 1 Y N N 23.474 -15.533 79.294 3.426  1.987  0.954  C24 UAU 8  
UAU C11 C9  C 0 1 Y N N 17.045 -19.348 80.045 -3.198 -1.097 0.316  C11 UAU 9  
UAU C12 C10 C 0 1 Y N N 17.316 -19.518 78.691 -4.545 -1.454 0.291  C12 UAU 10 
UAU C27 C11 C 0 1 N N N 17.857 -15.456 79.346 1.607  -2.607 -2.322 C27 UAU 11 
UAU C1  C12 C 0 1 Y N N 20.000 -18.602 81.870 -1.566 2.091  -0.087 C1  UAU 12 
UAU N2  N1  N 0 1 Y N N 19.428 -19.501 82.747 -2.877 2.483  -0.221 N2  UAU 13 
UAU N3  N2  N 0 1 Y N N 19.933 -19.896 83.959 -3.188 3.827  -0.445 N3  UAU 14 
UAU C4  C13 C 0 1 Y N N 21.095 -19.315 84.266 -2.250 4.733  -0.531 C4  UAU 15 
UAU C5  C14 C 0 1 Y N N 21.787 -18.393 83.484 -0.901 4.391  -0.403 C5  UAU 16 
UAU C6  C15 C 0 1 Y N N 21.248 -18.014 82.262 -0.542 3.071  -0.180 C6  UAU 17 
UAU C7  C16 C 0 1 N N N 22.006 -17.018 81.445 0.877  2.690  -0.042 C7  UAU 18 
UAU N8  N3  N 0 1 Y N N 19.222 -18.460 80.806 -1.540 0.788  0.120  N8  UAU 19 
UAU C9  C17 C 0 1 Y N N 18.135 -19.289 81.030 -2.798 0.318  0.118  C9  UAU 20 
UAU C10 C18 C 0 1 Y N N 18.258 -19.939 82.227 -3.646 1.365  -0.093 C10 UAU 21 
UAU C14 C19 C 0 1 Y N N 14.971 -19.456 78.186 -3.944 -3.738 0.686  C14 UAU 22 
UAU N17 N4  N 0 1 N N N 21.511 -16.702 80.202 1.212  1.403  0.175  N17 UAU 23 
UAU O18 O1  O 0 1 N N N 23.031 -16.520 81.904 1.745  3.538  -0.123 O18 UAU 24 
UAU N23 N5  N 0 1 Y N N 24.084 -14.715 78.434 4.686  1.669  1.185  N23 UAU 25 
UAU N25 N6  N 0 1 N N N 19.944 -15.437 78.208 2.165  -1.196 -0.402 N25 UAU 26 
UAU C26 C20 C 0 1 N N N 19.114 -14.718 79.168 2.599  -1.591 -1.750 C26 UAU 27 
UAU O28 O2  O 0 1 N N N 17.082 -15.379 78.147 1.511  -3.725 -1.436 O28 UAU 28 
UAU C29 C21 C 0 1 N N S 17.851 -15.642 76.964 1.090  -3.377 -0.114 C29 UAU 29 
UAU C30 C22 C 0 1 N N N 19.385 -15.405 76.855 2.077  -2.369 0.482  C30 UAU 30 
UAU C31 C23 C 0 1 N N N 16.965 -16.054 75.819 1.053  -4.634 0.758  C31 UAU 31 
UAU H36 H1  H 0 1 N N N 16.504 -19.705 76.721 -5.955 -3.048 0.462  H36 UAU 32 
UAU H39 H2  H 0 1 N N N 15.488 -19.097 81.500 -1.182 -1.804 0.549  H39 UAU 33 
UAU H38 H3  H 0 1 N N N 13.665 -19.193 79.853 -1.854 -4.148 0.876  H38 UAU 34 
UAU H41 H4  H 0 1 N N N 21.414 -13.837 76.595 4.751  -1.500 0.183  H41 UAU 35 
UAU H42 H5  H 0 1 N N N 23.815 -13.476 76.796 6.199  0.248  1.128  H42 UAU 36 
UAU H43 H6  H 0 1 N N N 24.075 -16.005 80.057 3.078  2.985  1.178  H43 UAU 37 
UAU H35 H7  H 0 1 N N N 18.339 -19.608 78.356 -5.301 -0.700 0.127  H35 UAU 38 
UAU H47 H8  H 0 1 N N N 17.289 -15.015 80.178 0.627  -2.140 -2.426 H47 UAU 39 
UAU H46 H9  H 0 1 N N N 18.080 -16.509 79.571 1.954  -2.945 -3.299 H46 UAU 40 
UAU H32 H10 H 0 1 N N N 21.541 -19.586 85.211 -2.523 5.764  -0.704 H32 UAU 41 
UAU H33 H11 H 0 1 N N N 22.726 -17.980 83.822 -0.140 5.154  -0.477 H33 UAU 42 
UAU H34 H12 H 0 1 N N N 17.570 -20.648 82.663 -4.724 1.318  -0.145 H34 UAU 43 
UAU H37 H13 H 0 1 N N N 14.168 -19.499 77.465 -4.235 -4.768 0.830  H37 UAU 44 
UAU H40 H14 H 0 1 N N N 20.651 -17.135 79.930 0.528  0.715  0.158  H40 UAU 45 
UAU H45 H15 H 0 1 N N N 19.640 -14.645 80.131 3.590  -2.041 -1.696 H45 UAU 46 
UAU H44 H16 H 0 1 N N N 18.900 -13.708 78.789 2.632  -0.712 -2.394 H44 UAU 47 
UAU H48 H17 H 0 1 N N N 18.005 -16.690 77.260 0.095  -2.933 -0.154 H48 UAU 48 
UAU H49 H18 H 0 1 N N N 19.843 -16.196 76.243 3.060  -2.832 0.571  H49 UAU 49 
UAU H50 H19 H 0 1 N N N 19.580 -14.426 76.394 1.729  -2.058 1.467  H50 UAU 50 
UAU H52 H20 H 0 1 N N N 15.928 -16.150 76.173 2.049  -5.077 0.799  H52 UAU 51 
UAU H51 H21 H 0 1 N N N 17.012 -15.293 75.027 0.732  -4.369 1.765  H51 UAU 52 
UAU H53 H22 H 0 1 N N N 17.307 -17.020 75.420 0.353  -5.352 0.331  H53 UAU 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 
UAU C31 C29 SING N N 1  
UAU C30 C29 SING N N 2  
UAU C30 N25 SING N N 3  
UAU C29 O28 SING N N 4  
UAU C21 C22 DOUB Y N 5  
UAU C21 C20 SING Y N 6  
UAU C22 N23 SING Y N 7  
UAU C13 C14 DOUB Y N 8  
UAU C13 C12 SING Y N 9  
UAU O28 C27 SING N N 10 
UAU C14 C15 SING Y N 11 
UAU N25 C20 SING N N 12 
UAU N25 C26 SING N N 13 
UAU C20 C19 DOUB Y N 14 
UAU N23 C24 DOUB Y N 15 
UAU C12 C11 DOUB Y N 16 
UAU C26 C27 SING N N 17 
UAU C19 C24 SING Y N 18 
UAU C19 N17 SING N N 19 
UAU C15 C16 DOUB Y N 20 
UAU C11 C16 SING Y N 21 
UAU C11 C9  SING N N 22 
UAU N17 C7  SING N N 23 
UAU N8  C9  SING Y N 24 
UAU N8  C1  DOUB Y N 25 
UAU C9  C10 DOUB Y N 26 
UAU C7  O18 DOUB N N 27 
UAU C7  C6  SING N N 28 
UAU C1  C6  SING Y N 29 
UAU C1  N2  SING Y N 30 
UAU C10 N2  SING Y N 31 
UAU C6  C5  DOUB Y N 32 
UAU N2  N3  SING Y N 33 
UAU C5  C4  SING Y N 34 
UAU N3  C4  DOUB Y N 35 
UAU C13 H36 SING N N 36 
UAU C16 H39 SING N N 37 
UAU C15 H38 SING N N 38 
UAU C21 H41 SING N N 39 
UAU C22 H42 SING N N 40 
UAU C24 H43 SING N N 41 
UAU C12 H35 SING N N 42 
UAU C27 H47 SING N N 43 
UAU C27 H46 SING N N 44 
UAU C4  H32 SING N N 45 
UAU C5  H33 SING N N 46 
UAU C10 H34 SING N N 47 
UAU C14 H37 SING N N 48 
UAU N17 H40 SING N N 49 
UAU C26 H45 SING N N 50 
UAU C26 H44 SING N N 51 
UAU C29 H48 SING N N 52 
UAU C30 H49 SING N N 53 
UAU C30 H50 SING N N 54 
UAU C31 H52 SING N N 55 
UAU C31 H51 SING N N 56 
UAU C31 H53 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 
UAU SMILES           ACDLabs              12.01 "O=C(Nc1cnccc1N1CC(C)OCC1)c1ccnn2cc(nc21)c1ccccc1"                                                                                                                            
UAU InChI            InChI                1.06  "InChI=1S/C23H22N6O2/c1-16-14-28(11-12-31-16)21-8-9-24-13-19(21)27-23(30)18-7-10-25-29-15-20(26-22(18)29)17-5-3-2-4-6-17/h2-10,13,15-16H,11-12,14H2,1H3,(H,27,30)/t16-/m0/s1" 
UAU InChIKey         InChI                1.06  MENVSADYTLLXLP-INIZCTEOSA-N                                                                                                                                                   
UAU SMILES_CANONICAL CACTVS               3.385 "C[C@H]1CN(CCO1)c2ccncc2NC(=O)c3ccnn4cc(nc34)c5ccccc5"                                                                                                                        
UAU SMILES           CACTVS               3.385 "C[CH]1CN(CCO1)c2ccncc2NC(=O)c3ccnn4cc(nc34)c5ccccc5"                                                                                                                         
UAU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1CN(CCO1)c2ccncc2NC(=O)c3ccnn4c3nc(c4)c5ccccc5"                                                                                                                            
UAU SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CN(CCO1)c2ccncc2NC(=O)c3ccnn4c3nc(c4)c5ccccc5"                                                                                                                            
# 
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 
UAU "SYSTEMATIC NAME" ACDLabs              12.01 "(4S)-N-{4-[(2S)-2-methylmorpholin-4-yl]pyridin-3-yl}-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide" 
UAU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[4-(2-methylmorpholin-4-yl)pyridin-3-yl]-2-phenyl-imidazo[1,2-b]pyridazine-8-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 
UAU "Create component" 2022-08-15 RCSB 
UAU "Initial release"  2023-03-22 RCSB 
# 
