data_84P
# 
_chem_comp.id                                    84P 
_chem_comp.name                                  "N-(6-{[6-(1-methyl-1H-pyrazol-4-yl)-1H-benzotriazol-1-yl]methyl}imidazo[1,2-b]pyridazin-2-yl)cyclopropanecarboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H19 N9 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-12-24 
_chem_comp.pdbx_modified_date                    2017-05-26 
_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                        413.435 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     84P 
_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        5UAD 
_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 
84P C4  C1  C 0 1 Y N N 10.525 -11.019 18.983 4.314  1.180  1.710  C4  84P 1  
84P C5  C2  C 0 1 Y N N 11.099 -9.308  17.718 5.067  2.335  -0.052 C5  84P 2  
84P C6  C3  C 0 1 Y N N 5.507  -13.319 18.541 -2.828 -0.162 0.178  C6  84P 3  
84P C7  C4  C 0 1 Y N N 9.105  -8.867  19.197 3.592  0.347  -0.623 C7  84P 4  
84P C8  C5  C 0 1 Y N N 10.164 -9.685  18.662 4.304  1.262  0.304  C8  84P 5  
84P C10 C6  C 0 1 Y N N 7.221  -8.635  20.588 2.185  -1.562 -0.989 C10 84P 6  
84P C13 C7  C 0 1 Y N N 3.060  -11.038 19.635 -1.980 -2.564 2.621  C13 84P 7  
84P C15 C8  C 0 1 Y N N 5.055  -10.798 20.973 -0.268 -2.674 0.952  C15 84P 8  
84P C17 C9  C 0 1 N N N 6.439  -15.865 13.733 -6.081 3.598  -1.598 C17 84P 9  
84P C20 C10 C 0 1 N N N 13.042 -10.491 16.656 6.392  4.081  1.163  C20 84P 10 
84P C21 C11 C 0 1 N N N 5.752  -10.070 22.090 1.013  -3.293 0.454  C21 84P 11 
84P C1  C12 C 0 1 Y N N 9.019  -7.526  18.879 3.677  0.548  -2.005 C1  84P 12 
84P C2  C13 C 0 1 Y N N 8.041  -6.713  19.414 3.034  -0.286 -2.869 C2  84P 13 
84P C3  C14 C 0 1 Y N N 8.203  -9.451  20.066 2.848  -0.710 -0.116 C3  84P 14 
84P C9  C15 C 0 1 Y N N 7.129  -7.287  20.282 2.277  -1.359 -2.378 C9  84P 15 
84P C11 C16 C 0 1 Y N N 4.485  -13.619 17.665 -3.865 0.008  1.042  C11 84P 16 
84P C12 C17 C 0 1 Y N N 3.746  -12.056 18.933 -2.604 -1.550 1.872  C12 84P 17 
84P C14 C18 C 0 1 Y N N 3.664  -10.393 20.643 -0.823 -3.114 2.159  C14 84P 18 
84P C16 C19 C 0 1 N N N 5.612  -15.145 16.083 -4.959 1.728  -0.189 C16 84P 19 
84P C18 C20 C 0 1 N N N 6.007  -17.111 14.451 -7.090 2.453  -1.482 C18 84P 20 
84P C19 C21 C 0 1 N N N 5.365  -15.794 14.780 -6.090 2.709  -0.352 C19 84P 21 
84P N22 N1  N 0 1 Y N N 11.589 -11.448 18.308 5.044  2.162  2.168  N22 84P 22 
84P N23 N2  N 0 1 Y N N 6.069  -6.741  20.949 1.551  -2.322 -2.981 N23 84P 23 
84P N24 N3  N 0 1 Y N N 3.399  -12.826 17.926 -3.710 -0.843 2.061  N24 84P 24 
84P N25 N4  N 0 1 Y N N 5.494  -7.695  21.667 1.025  -3.101 -2.103 N25 84P 25 
84P N26 N5  N 0 1 Y N N 5.704  -11.726 20.338 -0.845 -1.733 0.251  N26 84P 26 
84P N27 N6  N 0 1 Y N N 5.024  -12.328 19.342 -2.031 -1.140 0.694  N27 84P 27 
84P N28 N7  N 0 1 Y N N 11.905 -10.396 17.549 5.530  2.900  1.082  N28 84P 28 
84P N29 N8  N 0 1 Y N N 6.182  -8.823  21.459 1.392  -2.673 -0.819 N29 84P 29 
84P N30 N9  N 0 1 N N N 4.480  -14.571 16.642 -4.918 0.920  0.890  N30 84P 30 
84P O31 O1  O 0 1 N N N 6.728  -15.170 16.577 -4.085 1.664  -1.028 O31 84P 31 
84P H1  H1  H 0 1 N N N 9.991  -11.624 19.701 3.803  0.438  2.306  H1  84P 32 
84P H2  H2  H 0 1 N N N 11.176 -8.353  17.219 5.263  2.673  -1.058 H2  84P 33 
84P H3  H3  H 0 1 N N N 6.485  -13.774 18.583 -2.669 0.375  -0.746 H3  84P 34 
84P H4  H4  H 0 1 N N N 2.048  -10.780 19.359 -2.412 -2.900 3.553  H4  84P 35 
84P H5  H5  H 0 1 N N N 7.430  -15.431 13.932 -5.255 3.472  -2.299 H5  84P 36 
84P H6  H6  H 0 1 N N N 6.183  -15.725 12.672 -6.459 4.615  -1.494 H6  84P 37 
84P H7  H7  H 0 1 N N N 13.500 -11.487 16.750 5.775  4.978  1.223  H7  84P 38 
84P H8  H8  H 0 1 N N N 12.708 -10.337 15.619 7.020  4.013  2.052  H8  84P 39 
84P H9  H9  H 0 1 N N N 13.781 -9.721  16.921 7.023  4.133  0.276  H9  84P 40 
84P H10 H10 H 0 1 N N N 5.062  -9.873  22.923 1.803  -3.131 1.186  H10 84P 41 
84P H11 H11 H 0 1 N N N 6.615  -10.644 22.457 0.866  -4.363 0.307  H11 84P 42 
84P H12 H12 H 0 1 N N N 9.737  -7.102  18.193 4.258  1.372  -2.390 H12 84P 43 
84P H13 H13 H 0 1 N N N 7.989  -5.664  19.164 3.108  -0.120 -3.933 H13 84P 44 
84P H14 H14 H 0 1 N N N 8.264  -10.498 20.324 2.785  -0.868 0.950  H14 84P 45 
84P H15 H15 H 0 1 N N N 3.160  -9.611  21.192 -0.332 -3.892 2.726  H15 84P 46 
84P H16 H16 H 0 1 N N N 5.435  -17.883 13.916 -8.132 2.718  -1.302 H16 84P 47 
84P H17 H17 H 0 1 N N N 6.682  -17.590 15.176 -6.928 1.575  -2.108 H17 84P 48 
84P H18 H18 H 0 1 N N N 4.347  -15.669 14.383 -6.475 3.142  0.571  H18 84P 49 
84P H19 H19 H 0 1 N N N 3.592  -14.861 16.286 -5.616 0.971  1.561  H19 84P 50 
# 
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 
84P C17 C18 SING N N 1  
84P C17 C19 SING N N 2  
84P C18 C19 SING N N 3  
84P C19 C16 SING N N 4  
84P C16 O31 DOUB N N 5  
84P C16 N30 SING N N 6  
84P N30 C11 SING N N 7  
84P C20 N28 SING N N 8  
84P N28 C5  SING Y N 9  
84P N28 N22 SING Y N 10 
84P C11 N24 SING Y N 11 
84P C11 C6  DOUB Y N 12 
84P C5  C8  DOUB Y N 13 
84P N24 C12 DOUB Y N 14 
84P N22 C4  DOUB Y N 15 
84P C6  N27 SING Y N 16 
84P C8  C4  SING Y N 17 
84P C8  C7  SING N N 18 
84P C1  C7  DOUB Y N 19 
84P C1  C2  SING Y N 20 
84P C12 N27 SING Y N 21 
84P C12 C13 SING Y N 22 
84P C7  C3  SING Y N 23 
84P N27 N26 SING Y N 24 
84P C2  C9  DOUB Y N 25 
84P C13 C14 DOUB Y N 26 
84P C3  C10 DOUB Y N 27 
84P C9  C10 SING Y N 28 
84P C9  N23 SING Y N 29 
84P N26 C15 DOUB Y N 30 
84P C10 N29 SING Y N 31 
84P C14 C15 SING Y N 32 
84P N23 N25 DOUB Y N 33 
84P C15 C21 SING N N 34 
84P N29 N25 SING Y N 35 
84P N29 C21 SING N N 36 
84P C4  H1  SING N N 37 
84P C5  H2  SING N N 38 
84P C6  H3  SING N N 39 
84P C13 H4  SING N N 40 
84P C17 H5  SING N N 41 
84P C17 H6  SING N N 42 
84P C20 H7  SING N N 43 
84P C20 H8  SING N N 44 
84P C20 H9  SING N N 45 
84P C21 H10 SING N N 46 
84P C21 H11 SING N N 47 
84P C1  H12 SING N N 48 
84P C2  H13 SING N N 49 
84P C3  H14 SING N N 50 
84P C14 H15 SING N N 51 
84P C18 H16 SING N N 52 
84P C18 H17 SING N N 53 
84P C19 H18 SING N N 54 
84P N30 H19 SING N N 55 
# 
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 
84P SMILES           ACDLabs              12.01 "c1c(cn(C)n1)c6cc5n(Cc4ccc2n(cc(n2)NC(=O)C3CC3)n4)nnc5cc6"                                                                                                      
84P InChI            InChI                1.03  "InChI=1S/C21H19N9O/c1-28-10-15(9-22-28)14-4-6-17-18(8-14)29(27-25-17)11-16-5-7-20-23-19(12-30(20)26-16)24-21(31)13-2-3-13/h4-10,12-13H,2-3,11H2,1H3,(H,24,31)" 
84P InChIKey         InChI                1.03  HQYWUQYKIZIEDW-UHFFFAOYSA-N                                                                                                                                     
84P SMILES_CANONICAL CACTVS               3.385 "Cn1cc(cn1)c2ccc3nnn(Cc4ccc5nc(NC(=O)C6CC6)cn5n4)c3c2"                                                                                                          
84P SMILES           CACTVS               3.385 "Cn1cc(cn1)c2ccc3nnn(Cc4ccc5nc(NC(=O)C6CC6)cn5n4)c3c2"                                                                                                          
84P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)c2ccc3c(c2)n(nn3)Cc4ccc5nc(cn5n4)NC(=O)C6CC6"                                                                                                        
84P SMILES           "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)c2ccc3c(c2)n(nn3)Cc4ccc5nc(cn5n4)NC(=O)C6CC6"                                                                                                        
# 
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 
84P "SYSTEMATIC NAME" ACDLabs              12.01 "N-(6-{[6-(1-methyl-1H-pyrazol-4-yl)-1H-benzotriazol-1-yl]methyl}imidazo[1,2-b]pyridazin-2-yl)cyclopropanecarboxamide" 
84P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[6-[[6-(1-methylpyrazol-4-yl)benzotriazol-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
84P "Create component" 2016-12-24 RCSB 
84P "Initial release"  2017-05-31 RCSB 
# 
