data_JG9
# 
_chem_comp.id                                    JG9 
_chem_comp.name                                  "(4R)-2,3,5-trimethyl-6-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]imidazo[1,2-a]pyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H24 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                        344.453 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JG9 
_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        5SHI 
_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 
JG9 C10 C1  C 0 1 N N N 90.199 -10.440 16.464 4.526  -2.872 -0.012 C10 JG9 1  
JG9 C11 C2  C 0 1 N N N 90.733 -7.550  18.203 7.364  -1.632 -0.428 C11 JG9 2  
JG9 C13 C3  C 0 1 N N N 93.192 -10.336 11.676 0.507  0.886  0.696  C13 JG9 3  
JG9 C15 C4  C 0 1 Y N N 94.577 -12.094 10.700 -1.704 1.037  -0.415 C15 JG9 4  
JG9 C17 C5  C 0 1 Y N N 95.886 -12.693 8.958  -3.744 1.749  -0.051 C17 JG9 5  
JG9 C18 C6  C 0 1 Y N N 94.561 -13.022 8.744  -3.753 0.395  -0.161 C18 JG9 6  
JG9 C20 C7  C 0 1 N N N 97.124 -11.661 11.033 -1.951 3.526  -0.172 C20 JG9 7  
JG9 C21 C8  C 0 1 Y N N 94.043 -13.642 7.513  -4.944 -0.484 -0.055 C21 JG9 8  
JG9 C22 C9  C 0 1 Y N N 92.677 -13.891 7.332  -4.808 -1.864 -0.189 C22 JG9 9  
JG9 C23 C10 C 0 1 Y N N 92.160 -14.435 6.145  -5.919 -2.677 -0.089 C23 JG9 10 
JG9 C24 C11 C 0 1 Y N N 93.026 -14.760 5.104  -7.165 -2.124 0.144  C24 JG9 11 
JG9 C25 C12 C 0 1 Y N N 94.395 -14.538 5.279  -7.306 -0.754 0.277  C25 JG9 12 
JG9 C26 C13 C 0 1 Y N N 94.914 -13.978 6.459  -6.201 0.068  0.185  C26 JG9 13 
JG9 C1  C14 C 0 1 Y N N 92.053 -9.929  13.860 2.635  -0.324 0.339  C1  JG9 14 
JG9 C2  C15 C 0 1 Y N N 92.923 -9.525  12.919 1.996  0.859  0.465  C2  JG9 15 
JG9 C3  C16 C 0 1 Y N N 93.641 -8.267  13.093 2.713  2.064  0.381  C3  JG9 16 
JG9 C4  C17 C 0 1 Y N N 93.416 -7.430  14.154 4.057  2.035  0.172  C4  JG9 17 
JG9 N5  N1  N 0 1 Y N N 91.865 -9.081  15.015 3.982  -0.367 0.129  N5  JG9 18 
JG9 C6  C18 C 0 1 Y N N 92.486 -7.834  15.164 4.709  0.793  0.042  C6  JG9 19 
JG9 N7  N2  N 0 1 Y N N 92.123 -7.229  16.286 5.977  0.467  -0.163 N7  JG9 20 
JG9 C8  C19 C 0 1 Y N N 91.281 -8.037  16.884 6.087  -0.863 -0.210 C8  JG9 21 
JG9 C9  C20 C 0 1 Y N N 91.065 -9.210  16.177 4.861  -1.403 -0.032 C9  JG9 22 
JG9 C12 C21 C 0 1 N N N 91.273 -11.207 13.826 1.853  -1.608 0.438  C12 JG9 23 
JG9 C14 C22 C 0 1 N N N 94.183 -11.480 12.010 -0.215 1.009  -0.647 C14 JG9 24 
JG9 N16 N3  N 0 1 Y N N 95.915 -12.118 10.262 -2.446 2.148  -0.213 N16 JG9 25 
JG9 N19 N4  N 0 1 Y N N 93.739 -12.637 9.814  -2.485 -0.007 -0.384 N19 JG9 26 
JG9 H1  H1  H 0 1 N N N 90.786 -11.179 17.029 4.287  -3.203 -1.022 H1  JG9 27 
JG9 H2  H2  H 0 1 N N N 89.321 -10.140 17.055 5.381  -3.435 0.362  H2  JG9 28 
JG9 H3  H3  H 0 1 N N N 89.868 -10.885 15.514 3.667  -3.040 0.638  H3  JG9 29 
JG9 H4  H4  H 0 1 N N N 91.157 -6.562  18.435 7.830  -1.842 0.535  H4  JG9 30 
JG9 H5  H5  H 0 1 N N N 89.638 -7.472  18.139 7.141  -2.571 -0.935 H5  JG9 31 
JG9 H6  H6  H 0 1 N N N 91.004 -8.261  18.997 8.045  -1.041 -1.040 H6  JG9 32 
JG9 H7  H7  H 0 1 N N N 92.249 -10.764 11.306 0.199  -0.034 1.192  H7  JG9 33 
JG9 H8  H8  H 0 1 N N N 93.628 -9.687  10.902 0.253  1.740  1.325  H8  JG9 34 
JG9 H9  H9  H 0 1 N N N 96.718 -12.839 8.285  -4.596 2.387  0.130  H9  JG9 35 
JG9 H10 H10 H 0 1 N N N 98.026 -11.807 10.421 -1.980 3.951  -1.176 H10 JG9 36 
JG9 H11 H11 H 0 1 N N N 97.018 -10.595 11.282 -2.580 4.119  0.492  H11 JG9 37 
JG9 H12 H12 H 0 1 N N N 97.211 -12.247 11.960 -0.925 3.533  0.196  H12 JG9 38 
JG9 H13 H13 H 0 1 N N N 91.995 -13.656 8.136  -3.836 -2.297 -0.370 H13 JG9 39 
JG9 H14 H14 H 0 1 N N N 91.098 -14.600 6.040  -5.815 -3.747 -0.193 H14 JG9 40 
JG9 H15 H15 H 0 1 N N N 92.648 -15.175 4.181  -8.032 -2.763 0.221  H15 JG9 41 
JG9 H16 H16 H 0 1 N N N 95.075 -14.805 4.483  -8.281 -0.327 0.458  H16 JG9 42 
JG9 H17 H17 H 0 1 N N N 95.976 -13.806 6.557  -6.311 1.137  0.295  H17 JG9 43 
JG9 H18 H18 H 0 1 N N N 94.379 -7.984  12.357 2.200  3.009  0.482  H18 JG9 44 
JG9 H19 H19 H 0 1 N N N 93.931 -6.483  14.227 4.618  2.955  0.105  H19 JG9 45 
JG9 H20 H20 H 0 1 N N N 91.855 -12.005 14.310 0.789  -1.382 0.513  H20 JG9 46 
JG9 H21 H21 H 0 1 N N N 90.322 -11.070 14.362 2.033  -2.212 -0.452 H21 JG9 47 
JG9 H22 H22 H 0 1 N N N 91.069 -11.484 12.781 2.171  -2.160 1.322  H22 JG9 48 
JG9 H23 H23 H 0 1 N N N 95.069 -11.078 12.524 0.093  1.930  -1.142 H23 JG9 49 
JG9 H24 H24 H 0 1 N N N 93.696 -12.230 12.651 0.039  0.156  -1.275 H24 JG9 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 
JG9 C1  C2  DOUB Y N 1  
JG9 C1  N5  SING Y N 2  
JG9 C1  C12 SING N N 3  
JG9 C2  C3  SING Y N 4  
JG9 C2  C13 SING N N 5  
JG9 C3  C4  DOUB Y N 6  
JG9 C4  C6  SING Y N 7  
JG9 N5  C6  SING Y N 8  
JG9 N5  C9  SING Y N 9  
JG9 C6  N7  DOUB Y N 10 
JG9 N7  C8  SING Y N 11 
JG9 C8  C9  DOUB Y N 12 
JG9 C8  C11 SING N N 13 
JG9 C9  C10 SING N N 14 
JG9 C13 C14 SING N N 15 
JG9 C14 C15 SING N N 16 
JG9 C15 N16 SING Y N 17 
JG9 C15 N19 DOUB Y N 18 
JG9 N16 C17 SING Y N 19 
JG9 N16 C20 SING N N 20 
JG9 C17 C18 DOUB Y N 21 
JG9 C18 N19 SING Y N 22 
JG9 C18 C21 SING N N 23 
JG9 C21 C22 DOUB Y N 24 
JG9 C21 C26 SING Y N 25 
JG9 C22 C23 SING Y N 26 
JG9 C23 C24 DOUB Y N 27 
JG9 C24 C25 SING Y N 28 
JG9 C25 C26 DOUB Y N 29 
JG9 C10 H1  SING N N 30 
JG9 C10 H2  SING N N 31 
JG9 C10 H3  SING N N 32 
JG9 C11 H4  SING N N 33 
JG9 C11 H5  SING N N 34 
JG9 C11 H6  SING N N 35 
JG9 C13 H7  SING N N 36 
JG9 C13 H8  SING N N 37 
JG9 C17 H9  SING N N 38 
JG9 C20 H10 SING N N 39 
JG9 C20 H11 SING N N 40 
JG9 C20 H12 SING N N 41 
JG9 C22 H13 SING N N 42 
JG9 C23 H14 SING N N 43 
JG9 C24 H15 SING N N 44 
JG9 C25 H16 SING N N 45 
JG9 C26 H17 SING N N 46 
JG9 C3  H18 SING N N 47 
JG9 C4  H19 SING N N 48 
JG9 C12 H20 SING N N 49 
JG9 C12 H21 SING N N 50 
JG9 C12 H22 SING N N 51 
JG9 C14 H23 SING N N 52 
JG9 C14 H24 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 
JG9 SMILES           ACDLabs              12.01 "Cn1cc(nc1CCc1ccc2nc(C)c(C)n2c1C)c1ccccc1"                                                                                         
JG9 InChI            InChI                1.03  "InChI=1S/C22H24N4/c1-15-16(2)26-17(3)18(11-13-22(26)23-15)10-12-21-24-20(14-25(21)4)19-8-6-5-7-9-19/h5-9,11,13-14H,10,12H2,1-4H3" 
JG9 InChIKey         InChI                1.03  RVLJIWHZBHOJLA-UHFFFAOYSA-N                                                                                                        
JG9 SMILES_CANONICAL CACTVS               3.385 "Cn1cc(nc1CCc2ccc3nc(C)c(C)n3c2C)c4ccccc4"                                                                                         
JG9 SMILES           CACTVS               3.385 "Cn1cc(nc1CCc2ccc3nc(C)c(C)n3c2C)c4ccccc4"                                                                                         
JG9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(n2c(c(ccc2n1)CCc3nc(cn3C)c4ccccc4)C)C"                                                                                       
JG9 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(n2c(c(ccc2n1)CCc3nc(cn3C)c4ccccc4)C)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 
JG9 "SYSTEMATIC NAME" ACDLabs              12.01 "(4R)-2,3,5-trimethyl-6-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]imidazo[1,2-a]pyridine" 
JG9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2,3,5-trimethyl-6-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]imidazo[1,2-a]pyridine"         
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JG9 "Create component" 2022-02-01 RCSB 
JG9 "Initial release"  2022-10-12 RCSB 
# 
