data_JHI
# 
_chem_comp.id                                    JHI 
_chem_comp.name                                  "(4R)-6-chloro-2,3-dimethyl-8-(pyrrolidin-1-yl)imidazo[1,2-b]pyridazine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H15 Cl N4" 
_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                        250.727 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JHI 
_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        5SHL 
_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 
JHI C10 C1  C  0 1 N N N 25.246 -45.388 -14.625 2.674  1.314  -0.109 C10 JHI 1  
JHI C11 C2  C  0 1 Y N N 28.297 -44.895 -14.605 -0.224 0.682  -0.024 C11 JHI 2  
JHI C13 C3  C  0 1 Y N N 30.154 -44.203 -15.645 -2.258 1.511  0.033  C13 JHI 3  
JHI C16 C4  C  0 1 N N N 28.833 -42.943 -17.503 -1.692 3.994  0.015  C16 JHI 4  
JHI C17 C5  C  0 1 N N N 31.557 -44.006 -15.942 -3.758 1.646  0.075  C17 JHI 5  
JHI C1  C6  C  0 1 Y N N 27.570 -45.619 -13.598 0.746  -0.348 -0.056 C1  JHI 6  
JHI C2  C7  C  0 1 Y N N 28.393 -46.320 -12.693 0.324  -1.661 -0.048 C2  JHI 7  
JHI C3  C8  C  0 1 Y N N 29.830 -46.253 -12.720 -1.042 -1.954 -0.009 C3  JHI 8  
JHI N4  N1  N  0 1 Y N N 30.539 -45.544 -13.619 -1.935 -0.998 0.021  N4  JHI 9  
JHI CL5 CL1 CL 0 0 N N N 30.592 -47.105 -11.412 -1.562 -3.610 0.001  CL5 JHI 10 
JHI N6  N2  N  0 1 N N N 26.184 -45.648 -13.574 2.102  -0.041 -0.096 N6  JHI 11 
JHI C7  C9  C  0 1 N N N 25.421 -46.186 -12.408 3.204  -1.020 -0.132 C7  JHI 12 
JHI C8  C10 C  0 1 N N N 24.016 -45.602 -12.653 4.426  -0.262 0.446  C8  JHI 13 
JHI C9  C11 C  0 1 N N N 24.077 -44.821 -13.932 4.209  1.166  -0.127 C9  JHI 14 
JHI N12 N3  N  0 1 Y N N 29.755 -44.942 -14.537 -1.551 0.346  0.014  N12 JHI 15 
JHI C14 C12 C  0 1 Y N N 28.943 -43.756 -16.304 -1.360 2.524  0.007  C14 JHI 16 
JHI N15 N4  N  0 1 Y N N 27.807 -44.181 -15.655 -0.133 2.003  -0.028 N15 JHI 17 
JHI H26 H1  H  0 1 N N N 25.659 -44.668 -15.347 2.342  1.847  -1.000 H26 JHI 18 
JHI H25 H2  H  0 1 N N N 24.977 -46.318 -15.147 2.363  1.856  0.784  H25 JHI 19 
JHI H29 H3  H  0 1 N N N 27.771 -42.773 -17.735 -1.742 4.349  1.044  H29 JHI 20 
JHI H27 H4  H  0 1 N N N 29.332 -41.977 -17.338 -0.919 4.544  -0.521 H27 JHI 21 
JHI H28 H5  H  0 1 N N N 29.313 -43.464 -18.344 -2.654 4.152  -0.471 H28 JHI 22 
JHI H31 H6  H  0 1 N N N 31.912 -44.817 -16.594 -4.149 1.678  -0.942 H31 JHI 23 
JHI H30 H7  H  0 1 N N N 31.692 -43.041 -16.452 -4.185 0.793  0.602  H30 JHI 24 
JHI H32 H8  H  0 1 N N N 32.134 -44.010 -15.005 -4.025 2.565  0.597  H32 JHI 25 
JHI H18 H9  H  0 1 N N N 27.922 -46.938 -11.943 1.049  -2.462 -0.072 H18 JHI 26 
JHI H19 H10 H  0 1 N N N 25.404 -47.286 -12.414 2.965  -1.883 0.489  H19 JHI 27 
JHI H20 H11 H  0 1 N N N 25.842 -45.831 -11.456 3.401  -1.331 -1.158 H20 JHI 28 
JHI H21 H12 H  0 1 N N N 23.280 -46.415 -12.743 4.400  -0.252 1.536  H21 JHI 29 
JHI H22 H13 H  0 1 N N N 23.732 -44.941 -11.821 5.359  -0.692 0.083  H22 JHI 30 
JHI H23 H14 H  0 1 N N N 23.161 -44.964 -14.524 4.590  1.235  -1.146 H23 JHI 31 
JHI H24 H15 H  0 1 N N N 24.220 -43.749 -13.732 4.680  1.913  0.513  H24 JHI 32 
# 
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 
JHI C1  C2  DOUB Y N 1  
JHI C1  N6  SING N N 2  
JHI C1  C11 SING Y N 3  
JHI C2  C3  SING Y N 4  
JHI C3  N4  DOUB Y N 5  
JHI C3  CL5 SING N N 6  
JHI N4  N12 SING Y N 7  
JHI N6  C7  SING N N 8  
JHI N6  C10 SING N N 9  
JHI C7  C8  SING N N 10 
JHI C8  C9  SING N N 11 
JHI C9  C10 SING N N 12 
JHI C11 N12 SING Y N 13 
JHI C11 N15 DOUB Y N 14 
JHI N12 C13 SING Y N 15 
JHI C13 C14 DOUB Y N 16 
JHI C13 C17 SING N N 17 
JHI C14 N15 SING Y N 18 
JHI C14 C16 SING N N 19 
JHI C10 H26 SING N N 20 
JHI C10 H25 SING N N 21 
JHI C16 H29 SING N N 22 
JHI C16 H27 SING N N 23 
JHI C16 H28 SING N N 24 
JHI C17 H31 SING N N 25 
JHI C17 H30 SING N N 26 
JHI C17 H32 SING N N 27 
JHI C2  H18 SING N N 28 
JHI C7  H19 SING N N 29 
JHI C7  H20 SING N N 30 
JHI C8  H21 SING N N 31 
JHI C8  H22 SING N N 32 
JHI C9  H23 SING N N 33 
JHI C9  H24 SING N N 34 
# 
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 
JHI SMILES           ACDLabs              12.01 "Cc1c(C)nc2c(cc(Cl)nn12)N1CCCC1"                                                         
JHI InChI            InChI                1.03  "InChI=1S/C12H15ClN4/c1-8-9(2)17-12(14-8)10(7-11(13)15-17)16-5-3-4-6-16/h7H,3-6H2,1-2H3" 
JHI InChIKey         InChI                1.03  UBRPLBRZNLYVJJ-UHFFFAOYSA-N                                                              
JHI SMILES_CANONICAL CACTVS               3.385 "Cc1nc2n(nc(Cl)cc2N3CCCC3)c1C"                                                           
JHI SMILES           CACTVS               3.385 "Cc1nc2n(nc(Cl)cc2N3CCCC3)c1C"                                                           
JHI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(n2c(n1)c(cc(n2)Cl)N3CCCC3)C"                                                       
JHI SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(n2c(n1)c(cc(n2)Cl)N3CCCC3)C"                                                       
# 
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 
JHI "SYSTEMATIC NAME" ACDLabs              12.01 "(4R)-6-chloro-2,3-dimethyl-8-(pyrrolidin-1-yl)imidazo[1,2-b]pyridazine" 
JHI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-chloranyl-2,3-dimethyl-8-pyrrolidin-1-yl-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 
JHI "Create component" 2022-02-01 RCSB 
JHI "Initial release"  2022-10-12 RCSB 
# 
