data_JNU
# 
_chem_comp.id                                    JNU 
_chem_comp.name                                  "(4R)-3-methyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2-(trifluoromethyl)imidazo[1,2-b]pyridazine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H20 F3 N7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-01 
_chem_comp.pdbx_modified_date                    2022-10-07 
_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                        379.383 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JNU 
_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        5SIB 
_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 
JNU C01 C1  C 0 1 Y N N 93.342 -7.700  13.683 2.762  -2.466 -1.154 C01 JNU 1  
JNU C02 C2  C 0 1 Y N N 93.400 -8.614  12.612 1.406  -2.502 -1.035 C02 JNU 2  
JNU C05 C3  C 0 1 Y N N 92.439 -8.005  14.784 3.460  -1.332 -0.697 C05 JNU 3  
JNU C07 C4  C 0 1 Y N N 90.945 -9.227  15.791 3.663  0.662  0.208  C07 JNU 4  
JNU N09 N1  N 0 1 Y N N 92.143 -7.354  15.935 4.746  -1.013 -0.678 N09 JNU 5  
JNU C10 C5  C 0 1 N N N 89.993 -10.412 16.004 3.360  1.989  0.855  C10 JNU 6  
JNU C11 C6  C 0 1 N N N 90.636 -7.756  17.869 6.193  0.920  0.073  C11 JNU 7  
JNU C15 C7  C 0 1 N N N 92.704 -10.723 11.323 -0.780 -1.477 -0.342 C15 JNU 8  
JNU C16 C8  C 0 1 N N N 93.819 -11.702 11.615 -1.286 -0.188 0.308  C16 JNU 9  
JNU C17 C9  C 0 1 Y N N 94.243 -12.301 10.278 -2.787 -0.243 0.431  C17 JNU 10 
JNU C20 C10 C 0 1 Y N N 94.098 -13.078 8.283  -4.892 -0.029 -0.022 C20 JNU 11 
JNU C22 C11 C 0 1 N N N 96.692 -12.247 10.614 -2.912 -1.298 2.707  C22 JNU 12 
JNU C24 C12 C 0 1 N N N 94.326 -14.194 6.088  -7.265 -0.076 0.075  C24 JNU 13 
JNU C25 C13 C 0 1 N N N 93.363 -14.791 5.098  -8.398 0.792  -0.512 C25 JNU 14 
JNU C26 C14 C 0 1 N N N 92.046 -14.817 5.773  -7.686 2.004  -1.148 C26 JNU 15 
JNU C27 C15 C 0 1 N N N 92.318 -14.344 7.177  -6.183 1.766  -0.891 C27 JNU 16 
JNU C03 C16 C 0 1 Y N N 92.585 -9.797  12.505 0.721  -1.422 -0.465 C03 JNU 17 
JNU N04 N2  N 0 1 Y N N 91.726 -10.091 13.564 1.364  -0.368 -0.040 N04 JNU 18 
JNU N06 N3  N 0 1 Y N N 91.694 -9.151  14.688 2.756  -0.292 -0.144 N06 JNU 19 
JNU C08 C17 C 0 1 Y N N 91.211 -8.107  16.568 4.888  0.195  -0.131 C08 JNU 20 
JNU F12 F1  F 0 1 N N N 89.404 -8.216  17.980 6.717  0.592  1.328  F12 JNU 21 
JNU F13 F2  F 0 1 N N N 91.408 -8.188  18.832 7.099  0.541  -0.924 F13 JNU 22 
JNU F14 F3  F 0 1 N N N 90.649 -6.452  18.009 5.976  2.300  0.005  F14 JNU 23 
JNU N18 N4  N 0 1 Y N N 95.499 -12.521 9.844  -3.473 -0.728 1.479  N18 JNU 24 
JNU N19 N5  N 0 1 Y N N 95.435 -13.003 8.553  -4.834 -0.581 1.167  N19 JNU 25 
JNU N21 N6  N 0 1 Y N N 93.346 -12.669 9.324  -3.647 0.179  -0.461 N21 JNU 26 
JNU N23 N7  N 0 1 N N N 93.509 -13.561 7.078  -6.061 0.296  -0.712 N23 JNU 27 
JNU H28 H1  H 0 1 N N N 93.946 -6.805  13.687 3.296  -3.298 -1.589 H28 JNU 28 
JNU H29 H2  H 0 1 N N N 94.103 -8.414  11.817 0.858  -3.366 -1.381 H29 JNU 29 
JNU H31 H3  H 0 1 N N N 90.521 -11.216 16.537 3.195  2.740  0.083  H31 JNU 30 
JNU H30 H4  H 0 1 N N N 89.128 -10.085 16.599 2.466  1.897  1.470  H30 JNU 31 
JNU H32 H5  H 0 1 N N N 89.647 -10.785 15.028 4.202  2.289  1.480  H32 JNU 32 
JNU H34 H6  H 0 1 N N N 91.758 -11.265 11.176 -1.063 -2.330 0.276  H34 JNU 33 
JNU H33 H7  H 0 1 N N N 92.940 -10.145 10.417 -1.223 -1.584 -1.332 H33 JNU 34 
JNU H35 H8  H 0 1 N N N 94.668 -11.181 12.082 -0.843 -0.081 1.298  H35 JNU 35 
JNU H36 H9  H 0 1 N N N 93.460 -12.495 12.288 -1.003 0.665  -0.310 H36 JNU 36 
JNU H37 H10 H 0 1 N N N 97.581 -12.483 10.010 -2.772 -0.507 3.444  H37 JNU 37 
JNU H38 H11 H 0 1 N N N 96.711 -11.183 10.894 -3.596 -2.048 3.105  H38 JNU 38 
JNU H39 H12 H 0 1 N N N 96.691 -12.866 11.523 -1.952 -1.763 2.486  H39 JNU 39 
JNU H41 H13 H 0 1 N N N 94.976 -13.456 5.596  -7.116 0.156  1.130  H41 JNU 40 
JNU H40 H14 H 0 1 N N N 94.945 -14.980 6.545  -7.492 -1.135 -0.052 H40 JNU 41 
JNU H43 H15 H 0 1 N N N 93.315 -14.171 4.190  -8.947 0.235  -1.271 H43 JNU 42 
JNU H42 H16 H 0 1 N N N 93.675 -15.811 4.829  -9.072 1.121  0.279  H42 JNU 43 
JNU H45 H17 H 0 1 N N N 91.339 -14.142 5.268  -7.886 2.042  -2.218 H45 JNU 44 
JNU H44 H18 H 0 1 N N N 91.636 -15.838 5.782  -8.011 2.928  -0.668 H44 JNU 45 
JNU H46 H19 H 0 1 N N N 92.473 -15.200 7.850  -5.594 2.095  -1.747 H46 JNU 46 
JNU H47 H20 H 0 1 N N N 91.482 -13.732 7.548  -5.864 2.288  0.012  H47 JNU 47 
# 
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 
JNU C01 C02 DOUB Y N 1  
JNU C02 C03 SING Y N 2  
JNU C03 N04 DOUB Y N 3  
JNU C01 C05 SING Y N 4  
JNU N04 N06 SING Y N 5  
JNU C05 N06 SING Y N 6  
JNU N06 C07 SING Y N 7  
JNU C07 C08 DOUB Y N 8  
JNU C05 N09 DOUB Y N 9  
JNU C08 N09 SING Y N 10 
JNU C07 C10 SING N N 11 
JNU C08 C11 SING N N 12 
JNU C11 F12 SING N N 13 
JNU C11 F13 SING N N 14 
JNU C11 F14 SING N N 15 
JNU C03 C15 SING N N 16 
JNU C15 C16 SING N N 17 
JNU C16 C17 SING N N 18 
JNU C17 N18 SING Y N 19 
JNU N18 N19 SING Y N 20 
JNU N19 C20 DOUB Y N 21 
JNU C17 N21 DOUB Y N 22 
JNU C20 N21 SING Y N 23 
JNU N18 C22 SING N N 24 
JNU C20 N23 SING N N 25 
JNU N23 C24 SING N N 26 
JNU C24 C25 SING N N 27 
JNU C25 C26 SING N N 28 
JNU N23 C27 SING N N 29 
JNU C26 C27 SING N N 30 
JNU C01 H28 SING N N 31 
JNU C02 H29 SING N N 32 
JNU C10 H31 SING N N 33 
JNU C10 H30 SING N N 34 
JNU C10 H32 SING N N 35 
JNU C15 H34 SING N N 36 
JNU C15 H33 SING N N 37 
JNU C16 H35 SING N N 38 
JNU C16 H36 SING N N 39 
JNU C22 H37 SING N N 40 
JNU C22 H38 SING N N 41 
JNU C22 H39 SING N N 42 
JNU C24 H41 SING N N 43 
JNU C24 H40 SING N N 44 
JNU C25 H43 SING N N 45 
JNU C25 H42 SING N N 46 
JNU C26 H45 SING N N 47 
JNU C26 H44 SING N N 48 
JNU C27 H46 SING N N 49 
JNU C27 H47 SING N N 50 
# 
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 
JNU SMILES           ACDLabs              12.01 "Cn1nc(nc1CCc1ccc2nc(c(C)n2n1)C(F)(F)F)N1CCCC1"                                                                                     
JNU InChI            InChI                1.03  "InChI=1S/C17H20F3N7/c1-11-15(17(18,19)20)21-14-8-6-12(23-27(11)14)5-7-13-22-16(24-25(13)2)26-9-3-4-10-26/h6,8H,3-5,7,9-10H2,1-2H3" 
JNU InChIKey         InChI                1.03  KVWITRNYMQYSIA-UHFFFAOYSA-N                                                                                                         
JNU SMILES_CANONICAL CACTVS               3.385 "Cn1nc(nc1CCc2ccc3nc(c(C)n3n2)C(F)(F)F)N4CCCC4"                                                                                     
JNU SMILES           CACTVS               3.385 "Cn1nc(nc1CCc2ccc3nc(c(C)n3n2)C(F)(F)F)N4CCCC4"                                                                                     
JNU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(nc2n1nc(cc2)CCc3nc(nn3C)N4CCCC4)C(F)(F)F"                                                                                     
JNU SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(nc2n1nc(cc2)CCc3nc(nn3C)N4CCCC4)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 
JNU "SYSTEMATIC NAME" ACDLabs              12.01 "(4R)-3-methyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2-(trifluoromethyl)imidazo[1,2-b]pyridazine" 
JNU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine"           
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JNU "Create component" 2022-02-01 RCSB 
JNU "Initial release"  2022-10-12 RCSB 
# 
