data_IJH
# 
_chem_comp.id                                    IJH 
_chem_comp.name                                  "(4S)-2,3-dimethyl-6-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]imidazo[1,2-b]pyridazine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H21 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-26 
_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                        331.414 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IJH 
_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        5SF5 
_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 
IJH C10 C1  C 0 1 N N N 90.964 -7.812  18.287 7.380  0.986  1.248  C10 IJH 1  
IJH C11 C2  C 0 1 N N N 90.368 -10.469 16.360 4.538  0.717  2.525  C11 IJH 2  
IJH C13 C3  C 0 1 N N N 94.146 -11.487 11.929 -0.000 -0.405 0.341  C13 IJH 3  
IJH C16 C4  C 0 1 Y N N 95.794 -12.813 8.937  -3.431 -1.658 0.449  C16 IJH 4  
IJH C17 C5  C 0 1 Y N N 94.502 -13.099 8.682  -3.621 -0.331 0.232  C17 IJH 5  
IJH C19 C6  C 0 1 N N N 97.060 -11.809 10.872 -1.401 -3.134 0.742  C19 IJH 6  
IJH C20 C7  C 0 1 Y N N 93.963 -13.728 7.421  -4.929 0.355  0.093  C20 IJH 7  
IJH C21 C8  C 0 1 Y N N 94.831 -14.175 6.445  -4.978 1.730  -0.128 C21 IJH 8  
IJH C22 C9  C 0 1 Y N N 94.303 -14.721 5.288  -6.198 2.363  -0.257 C22 IJH 9  
IJH C23 C10 C 0 1 Y N N 92.924 -14.822 5.079  -7.370 1.635  -0.168 C23 IJH 10 
IJH C24 C11 C 0 1 Y N N 92.067 -14.401 6.050  -7.328 0.269  0.052  C24 IJH 11 
IJH C25 C12 C 0 1 Y N N 92.605 -13.859 7.224  -6.114 -0.374 0.177  C25 IJH 12 
IJH C1  C13 C 0 1 Y N N 93.539 -7.456  14.115 4.084  -0.152 -2.299 C1  IJH 13 
IJH C2  C14 C 0 1 Y N N 93.658 -8.299  12.982 2.741  -0.376 -2.285 C2  IJH 14 
IJH C3  C15 C 0 1 Y N N 92.915 -9.547  12.847 2.027  -0.298 -1.083 C3  IJH 15 
IJH N4  N1  N 0 1 Y N N 92.076 -9.923  13.856 2.632  -0.013 0.040  N4  IJH 16 
IJH C5  C16 C 0 1 Y N N 92.644 -7.885  15.139 4.740  0.156  -1.093 C5  IJH 17 
IJH N6  N2  N 0 1 Y N N 91.953 -9.075  14.977 4.010  0.224  0.067  N6  IJH 18 
IJH C7  C17 C 0 1 Y N N 91.245 -9.254  16.125 4.880  0.535  1.069  C7  IJH 19 
IJH C8  C18 C 0 1 Y N N 91.466 -8.157  16.954 6.108  0.650  0.512  C8  IJH 20 
IJH N9  N3  N 0 1 Y N N 92.324 -7.331  16.308 6.006  0.418  -0.798 N9  IJH 21 
IJH C12 C19 C 0 1 N N N 93.067 -10.403 11.612 0.541  -0.548 -1.083 C12 IJH 22 
IJH C14 C20 C 0 1 Y N N 94.574 -12.135 10.646 -1.486 -0.655 0.340  C14 IJH 23 
IJH N15 N4  N 0 1 Y N N 95.857 -12.255 10.185 -2.080 -1.856 0.516  N15 IJH 24 
IJH N18 N5  N 0 1 Y N N 93.724 -12.641 9.714  -2.406 0.252  0.166  N18 IJH 25 
IJH H29 H1  H 0 1 N N N 91.391 -6.849  18.602 7.855  0.066  1.590  H29 IJH 26 
IJH H28 H2  H 0 1 N N N 89.867 -7.734  18.257 8.057  1.518  0.580  H28 IJH 27 
IJH H30 H3  H 0 1 N N N 91.257 -8.594  19.003 7.147  1.616  2.106  H30 IJH 28 
IJH H32 H4  H 0 1 N N N 90.959 -11.260 16.844 4.624  -0.239 3.041  H32 IJH 29 
IJH H31 H5  H 0 1 N N N 89.524 -10.192 17.009 5.226  1.434  2.973  H31 IJH 30 
IJH H33 H6  H 0 1 N N N 89.984 -10.836 15.397 3.517  1.088  2.615  H33 IJH 31 
IJH H36 H7  H 0 1 N N N 95.014 -11.014 12.412 0.490  -1.130 0.990  H36 IJH 32 
IJH H37 H8  H 0 1 N N N 93.721 -12.246 12.602 0.199  0.602  0.706  H37 IJH 33 
IJH H38 H9  H 0 1 N N N 96.629 -12.992 8.276  -4.199 -2.411 0.552  H38 IJH 34 
IJH H39 H10 H 0 1 N N N 97.942 -12.041 10.256 -1.263 -3.288 1.812  H39 IJH 35 
IJH H40 H11 H 0 1 N N N 97.005 -10.723 11.040 -2.006 -3.944 0.334  H40 IJH 36 
IJH H41 H12 H 0 1 N N N 97.143 -12.326 11.840 -0.429 -3.122 0.249  H41 IJH 37 
IJH H42 H13 H 0 1 N N N 95.900 -14.100 6.581  -4.063 2.300  -0.198 H42 IJH 38 
IJH H43 H14 H 0 1 N N N 94.976 -15.080 4.524  -6.237 3.428  -0.428 H43 IJH 39 
IJH H44 H15 H 0 1 N N N 92.542 -15.230 4.155  -8.323 2.134  -0.270 H44 IJH 40 
IJH H45 H16 H 0 1 N N N 90.998 -14.483 5.918  -8.247 -0.294 0.121  H45 IJH 41 
IJH H46 H17 H 0 1 N N N 91.932 -13.532 8.003  -6.081 -1.441 0.343  H46 IJH 42 
IJH H26 H18 H 0 1 N N N 94.098 -6.536  14.199 4.639  -0.215 -3.224 H26 IJH 43 
IJH H27 H19 H 0 1 N N N 94.326 -8.005  12.186 2.224  -0.613 -3.204 H27 IJH 44 
IJH H35 H20 H 0 1 N N N 92.109 -10.885 11.368 0.342  -1.556 -1.448 H35 IJH 45 
IJH H34 H21 H 0 1 N N N 93.393 -9.784  10.763 0.051  0.177  -1.733 H34 IJH 46 
# 
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 
IJH C1  C2  DOUB Y N 1  
IJH C2  C3  SING Y N 2  
IJH C3  N4  DOUB Y N 3  
IJH C1  C5  SING Y N 4  
IJH N4  N6  SING Y N 5  
IJH C5  N6  SING Y N 6  
IJH N6  C7  SING Y N 7  
IJH C7  C8  DOUB Y N 8  
IJH C5  N9  DOUB Y N 9  
IJH C8  N9  SING Y N 10 
IJH C8  C10 SING N N 11 
IJH C7  C11 SING N N 12 
IJH C3  C12 SING N N 13 
IJH C12 C13 SING N N 14 
IJH C13 C14 SING N N 15 
IJH C14 N15 SING Y N 16 
IJH N15 C16 SING Y N 17 
IJH C16 C17 DOUB Y N 18 
IJH C14 N18 DOUB Y N 19 
IJH C17 N18 SING Y N 20 
IJH N15 C19 SING N N 21 
IJH C17 C20 SING N N 22 
IJH C20 C21 DOUB Y N 23 
IJH C21 C22 SING Y N 24 
IJH C22 C23 DOUB Y N 25 
IJH C23 C24 SING Y N 26 
IJH C20 C25 SING Y N 27 
IJH C24 C25 DOUB Y N 28 
IJH C10 H29 SING N N 29 
IJH C10 H28 SING N N 30 
IJH C10 H30 SING N N 31 
IJH C11 H32 SING N N 32 
IJH C11 H31 SING N N 33 
IJH C11 H33 SING N N 34 
IJH C13 H36 SING N N 35 
IJH C13 H37 SING N N 36 
IJH C16 H38 SING N N 37 
IJH C19 H39 SING N N 38 
IJH C19 H40 SING N N 39 
IJH C19 H41 SING N N 40 
IJH C21 H42 SING N N 41 
IJH C22 H43 SING N N 42 
IJH C23 H44 SING N N 43 
IJH C24 H45 SING N N 44 
IJH C25 H46 SING N N 45 
IJH C1  H26 SING N N 46 
IJH C2  H27 SING N N 47 
IJH C12 H35 SING N N 48 
IJH C12 H34 SING N N 49 
# 
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 
IJH SMILES           ACDLabs              12.01 "Cn1cc(nc1CCc1ccc2nc(C)c(C)n2n1)c1ccccc1"                                                                                      
IJH InChI            InChI                1.03  "InChI=1S/C20H21N5/c1-14-15(2)25-20(21-14)12-10-17(23-25)9-11-19-22-18(13-24(19)3)16-7-5-4-6-8-16/h4-8,10,12-13H,9,11H2,1-3H3" 
IJH InChIKey         InChI                1.03  CJQVUNRRLHJYNZ-UHFFFAOYSA-N                                                                                                    
IJH SMILES_CANONICAL CACTVS               3.385 "Cn1cc(nc1CCc2ccc3nc(C)c(C)n3n2)c4ccccc4"                                                                                      
IJH SMILES           CACTVS               3.385 "Cn1cc(nc1CCc2ccc3nc(C)c(C)n3n2)c4ccccc4"                                                                                      
IJH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(n2c(n1)ccc(n2)CCc3nc(cn3C)c4ccccc4)C"                                                                                    
IJH SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(n2c(n1)ccc(n2)CCc3nc(cn3C)c4ccccc4)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 
IJH "SYSTEMATIC NAME" ACDLabs              12.01 "(4S)-2,3-dimethyl-6-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]imidazo[1,2-b]pyridazine" 
IJH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2,3-dimethyl-6-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]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 
IJH "Create component" 2022-01-26 RCSB 
IJH "Initial release"  2022-10-12 RCSB 
# 
