data_IY6
# 
_chem_comp.id                                    IY6 
_chem_comp.name                                  "(4S)-2,3-dimethyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-7-(trifluoromethyl)imidazo[1,2-b]pyridazine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H22 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                        393.409 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IY6 
_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        5SGN 
_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 
IY6 C05 C1  C 0 1 Y N N 94.371 -12.005 10.752 1.994  -1.037 0.410  C05 IY6 1  
IY6 C07 C2  C 0 1 N N N 92.583 -13.783 7.579  6.471  -0.848 0.120  C07 IY6 2  
IY6 C10 C3  C 0 1 N N N 94.894 -13.983 6.776  5.360  0.413  -1.544 C10 IY6 3  
IY6 C11 C4  C 0 1 N N N 96.947 -11.861 11.059 2.065  -1.142 2.918  C11 IY6 4  
IY6 C13 C5  C 0 1 Y N N 93.748 -8.190  13.428 -2.296 1.473  0.045  C13 IY6 5  
IY6 C16 C6  C 0 1 N N N 95.016 -7.793  12.633 -1.586 2.796  0.186  C16 IY6 6  
IY6 C20 C7  C 0 1 Y N N 92.362 -7.820  15.287 -4.292 0.198  -0.251 C20 IY6 7  
IY6 C22 C8  C 0 1 Y N N 90.608 -9.115  15.737 -4.405 -1.996 -0.363 C22 IY6 8  
IY6 C23 C9  C 0 1 Y N N 90.789 -8.116  16.667 -5.648 -1.474 -0.494 C23 IY6 9  
IY6 C25 C10 C 0 1 N N N 89.580 -10.219 15.493 -4.042 -3.458 -0.399 C25 IY6 10 
IY6 C26 C11 C 0 1 N N N 90.009 -7.769  17.873 -6.915 -2.262 -0.703 C26 IY6 11 
IY6 C27 C12 C 0 1 N N N 93.160 -10.180 11.741 -0.066 0.333  0.243  C27 IY6 12 
IY6 C28 C13 C 0 1 N N N 94.024 -11.425 12.066 0.498  -1.089 0.239  C28 IY6 13 
IY6 N01 N1  N 0 1 Y N N 95.687 -12.186 10.311 2.655  -1.061 1.580  N01 IY6 14 
IY6 N02 N2  N 0 1 Y N N 95.648 -12.686 9.036  4.022  -0.993 1.267  N02 IY6 15 
IY6 C03 C14 C 0 1 Y N N 94.397 -12.818 8.852  4.108  -0.934 -0.041 C03 IY6 16 
IY6 N04 N3  N 0 1 Y N N 93.518 -12.406 9.839  2.875  -0.967 -0.555 N04 IY6 17 
IY6 N06 N4  N 0 1 N N N 93.949 -13.249 7.632  5.293  -0.856 -0.775 N06 IY6 18 
IY6 C08 C15 C 0 1 N N N 92.545 -14.637 6.335  7.534  0.050  -0.540 C08 IY6 19 
IY6 C09 C16 C 0 1 N N N 93.908 -14.520 5.693  6.873  0.570  -1.838 C09 IY6 20 
IY6 C12 C17 C 0 1 Y N N 93.495 -7.424  14.547 -3.648 1.441  -0.114 C12 IY6 21 
IY6 C14 C18 C 0 1 Y N N 92.945 -9.340  13.026 -1.562 0.281  0.071  C14 IY6 22 
IY6 N15 N5  N 0 1 Y N N 91.899 -9.670  13.670 -2.156 -0.877 -0.049 N15 IY6 23 
IY6 F17 F1  F 0 1 N N N 94.704 -7.121  11.507 -2.521 3.835  0.130  F17 IY6 24 
IY6 F18 F2  F 0 1 N N N 95.810 -6.994  13.371 -0.917 2.836  1.414  F18 IY6 25 
IY6 F19 F3  F 0 1 N N N 95.734 -8.913  12.262 -0.662 2.943  -0.854 F19 IY6 26 
IY6 N21 N6  N 0 1 Y N N 91.646 -8.902  14.807 -3.543 -0.952 -0.209 N21 IY6 27 
IY6 N24 N7  N 0 1 Y N N 91.820 -7.345  16.387 -5.563 -0.146 -0.407 N24 IY6 28 
IY6 H1  H1  H 0 1 N N N 92.370 -14.390 8.471  6.195  -0.443 1.093  H1  IY6 29 
IY6 H2  H2  H 0 1 N N N 91.851 -12.965 7.509  6.860  -1.860 0.236  H2  IY6 30 
IY6 H3  H3  H 0 1 N N N 95.655 -13.318 6.343  4.794  0.331  -2.472 H3  IY6 31 
IY6 H4  H4  H 0 1 N N N 95.389 -14.801 7.320  4.994  1.246  -0.944 H4  IY6 32 
IY6 H5  H5  H 0 1 N N N 97.818 -12.086 10.426 1.877  -0.136 3.294  H5  IY6 33 
IY6 H6  H6  H 0 1 N N N 96.952 -10.793 11.322 1.125  -1.692 2.869  H6  IY6 34 
IY6 H7  H7  H 0 1 N N N 96.995 -12.465 11.977 2.753  -1.658 3.588  H7  IY6 35 
IY6 H8  H8  H 0 1 N N N 89.917 -11.148 15.976 -3.822 -3.752 -1.426 H8  IY6 36 
IY6 H9  H9  H 0 1 N N N 88.611 -9.917  15.916 -3.164 -3.629 0.223  H9  IY6 37 
IY6 H10 H10 H 0 1 N N N 89.472 -10.386 14.411 -4.876 -4.049 -0.022 H10 IY6 38 
IY6 H11 H11 H 0 1 N N N 90.448 -6.881  18.351 -7.353 -2.510 0.264  H11 IY6 39 
IY6 H12 H12 H 0 1 N N N 88.969 -7.555  17.587 -7.623 -1.666 -1.280 H12 IY6 40 
IY6 H13 H13 H 0 1 N N N 90.029 -8.613  18.578 -6.687 -3.180 -1.245 H13 IY6 41 
IY6 H14 H14 H 0 1 N N N 92.185 -10.505 11.349 0.175  0.817  1.189  H14 IY6 42 
IY6 H15 H15 H 0 1 N N N 93.673 -9.567  10.985 0.374  0.900  -0.578 H15 IY6 43 
IY6 H16 H16 H 0 1 N N N 93.451 -12.146 12.668 0.257  -1.574 -0.707 H16 IY6 44 
IY6 H17 H17 H 0 1 N N N 94.933 -11.133 12.612 0.058  -1.657 1.059  H17 IY6 45 
IY6 H18 H18 H 0 1 N N N 92.338 -15.685 6.599  7.785  0.884  0.116  H18 IY6 46 
IY6 H19 H19 H 0 1 N N N 91.768 -14.272 5.647  8.426  -0.530 -0.776 H19 IY6 47 
IY6 H20 H20 H 0 1 N N N 94.241 -15.506 5.338  7.166  -0.043 -2.691 H20 IY6 48 
IY6 H21 H21 H 0 1 N N N 93.865 -13.821 4.845  7.127  1.616  -2.008 H21 IY6 49 
IY6 H22 H22 H 0 1 N N N 94.115 -6.588  14.833 -4.218 2.358  -0.135 H22 IY6 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 
IY6 N01 N02 SING Y N 1  
IY6 N01 C05 SING Y N 2  
IY6 N01 C11 SING N N 3  
IY6 N02 C03 DOUB Y N 4  
IY6 C03 N04 SING Y N 5  
IY6 C03 N06 SING N N 6  
IY6 N04 C05 DOUB Y N 7  
IY6 C05 C28 SING N N 8  
IY6 N06 C07 SING N N 9  
IY6 N06 C10 SING N N 10 
IY6 C07 C08 SING N N 11 
IY6 C08 C09 SING N N 12 
IY6 C09 C10 SING N N 13 
IY6 C12 C13 DOUB Y N 14 
IY6 C12 C20 SING Y N 15 
IY6 C13 C14 SING Y N 16 
IY6 C13 C16 SING N N 17 
IY6 C14 N15 DOUB Y N 18 
IY6 C14 C27 SING N N 19 
IY6 N15 N21 SING Y N 20 
IY6 C16 F17 SING N N 21 
IY6 C16 F18 SING N N 22 
IY6 C16 F19 SING N N 23 
IY6 C20 N21 SING Y N 24 
IY6 C20 N24 DOUB Y N 25 
IY6 N21 C22 SING Y N 26 
IY6 C22 C23 DOUB Y N 27 
IY6 C22 C25 SING N N 28 
IY6 C23 N24 SING Y N 29 
IY6 C23 C26 SING N N 30 
IY6 C27 C28 SING N N 31 
IY6 C07 H1  SING N N 32 
IY6 C07 H2  SING N N 33 
IY6 C10 H3  SING N N 34 
IY6 C10 H4  SING N N 35 
IY6 C11 H5  SING N N 36 
IY6 C11 H6  SING N N 37 
IY6 C11 H7  SING N N 38 
IY6 C25 H8  SING N N 39 
IY6 C25 H9  SING N N 40 
IY6 C25 H10 SING N N 41 
IY6 C26 H11 SING N N 42 
IY6 C26 H12 SING N N 43 
IY6 C26 H13 SING N N 44 
IY6 C27 H14 SING N N 45 
IY6 C27 H15 SING N N 46 
IY6 C28 H16 SING N N 47 
IY6 C28 H17 SING N N 48 
IY6 C08 H18 SING N N 49 
IY6 C08 H19 SING N N 50 
IY6 C09 H20 SING N N 51 
IY6 C09 H21 SING N N 52 
IY6 C12 H22 SING N N 53 
# 
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 
IY6 SMILES           ACDLabs              12.01 "Cn1nc(nc1CCc1nn2c(C)c(C)nc2cc1C(F)(F)F)N1CCCC1"                                                                               
IY6 InChI            InChI                1.03  "InChI=1S/C18H22F3N7/c1-11-12(2)28-16(22-11)10-13(18(19,20)21)14(24-28)6-7-15-23-17(25-26(15)3)27-8-4-5-9-27/h10H,4-9H2,1-3H3" 
IY6 InChIKey         InChI                1.03  IFBCUVHYMWKUTJ-UHFFFAOYSA-N                                                                                                    
IY6 SMILES_CANONICAL CACTVS               3.385 "Cn1nc(nc1CCc2nn3c(C)c(C)nc3cc2C(F)(F)F)N4CCCC4"                                                                               
IY6 SMILES           CACTVS               3.385 "Cn1nc(nc1CCc2nn3c(C)c(C)nc3cc2C(F)(F)F)N4CCCC4"                                                                               
IY6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(n2c(n1)cc(c(n2)CCc3nc(nn3C)N4CCCC4)C(F)(F)F)C"                                                                           
IY6 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(n2c(n1)cc(c(n2)CCc3nc(nn3C)N4CCCC4)C(F)(F)F)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 
IY6 "SYSTEMATIC NAME" ACDLabs              12.01 "(4S)-2,3-dimethyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-7-(trifluoromethyl)imidazo[1,2-b]pyridazine" 
IY6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2,3-dimethyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-7-(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 
IY6 "Create component" 2022-02-01 RCSB 
IY6 "Initial release"  2022-10-12 RCSB 
# 
