data_EHI
# 
_chem_comp.id                                    EHI 
_chem_comp.name                                  "8-methyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H19 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-05 
_chem_comp.pdbx_modified_date                    2023-04-14 
_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                        317.388 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EHI 
_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        7QPV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
EHI C10 C1  C 0 1 N N N 22.072 -15.759 -32.562 5.101  3.040  0.195  C10 EHI 1  
EHI C11 C2  C 0 1 N N N 20.240 -15.535 -37.881 0.865  -0.468 -0.706 C11 EHI 2  
EHI C3  C3  C 0 1 Y N N 20.844 -14.556 -34.391 4.253  0.680  -0.121 C3  EHI 3  
EHI C4  C4  C 0 1 Y N N 21.285 -14.581 -33.072 5.331  1.554  0.107  C4  EHI 4  
EHI C5  C5  C 0 1 Y N N 20.978 -13.502 -32.243 6.585  1.041  0.247  C5  EHI 5  
EHI C6  C6  C 0 1 Y N N 20.243 -12.436 -32.766 6.781  -0.345 0.161  C6  EHI 6  
EHI C12 C7  C 0 1 N N N 21.636 -15.997 -38.283 0.158  -0.646 0.638  C12 EHI 7  
EHI C13 C8  C 0 1 Y N N 21.623 -16.485 -39.713 -1.321 -0.827 0.409  C13 EHI 8  
EHI N2  N1  N 0 1 Y N N 20.147 -13.530 -34.860 4.476  -0.666 -0.199 N2  EHI 9  
EHI C8  C9  C 0 1 Y N N 20.322 -14.872 -36.525 2.343  -0.286 -0.477 C8  EHI 10 
EHI C16 C10 C 0 1 Y N N 21.318 -17.766 -41.457 -3.423 -0.400 0.142  C16 EHI 11 
EHI C15 C11 C 0 1 Y N N 21.883 -16.571 -41.870 -3.276 -1.747 0.049  C15 EHI 12 
EHI C24 C12 C 0 1 N N N 22.643 -14.442 -40.776 -1.314 -3.332 0.204  C24 EHI 13 
EHI N14 N2  N 0 1 Y N N 22.060 -15.808 -40.784 -1.946 -2.010 0.221  N14 EHI 14 
EHI C18 C13 C 0 1 Y N N 20.940 -18.925 -42.319 -4.696 0.353  0.024  C18 EHI 15 
EHI C23 C14 C 0 1 Y N N 21.172 -18.886 -43.695 -5.892 -0.327 -0.201 C23 EHI 16 
EHI C22 C15 C 0 1 Y N N 20.814 -19.970 -44.493 -7.074 0.377  -0.305 C22 EHI 17 
EHI C21 C16 C 0 1 Y N N 20.221 -21.094 -43.922 -7.074 1.755  -0.186 C21 EHI 18 
EHI C20 C17 C 0 1 Y N N 19.990 -21.137 -42.548 -5.890 2.435  0.038  C20 EHI 19 
EHI C19 C18 C 0 1 Y N N 20.348 -20.053 -41.748 -4.702 1.741  0.144  C19 EHI 20 
EHI N17 N3  N 0 1 Y N N 21.167 -17.689 -40.121 -2.203 0.131  0.365  N17 EHI 21 
EHI N7  N4  N 0 1 Y N N 19.789 -13.668 -36.196 3.226  -1.257 -0.428 N7  EHI 22 
EHI N9  N5  N 0 1 Y N N 20.954 -15.401 -35.438 2.949  0.877  -0.288 N9  EHI 23 
EHI C1  C19 C 0 1 Y N N 19.829 -12.468 -34.100 5.731  -1.168 -0.059 C1  EHI 24 
EHI H1  H1  H 0 1 N N N 23.146 -15.580 -32.721 4.899  3.316  1.230  H1  EHI 25 
EHI H2  H2  H 0 1 N N N 21.878 -15.892 -31.487 5.990  3.567  -0.154 H2  EHI 26 
EHI H3  H3  H 0 1 N N N 21.767 -16.666 -33.104 4.249  3.314  -0.427 H3  EHI 27 
EHI H4  H4  H 0 1 N N N 19.860 -14.817 -38.622 0.699  -1.351 -1.324 H4  EHI 28 
EHI H5  H5  H 0 1 N N N 19.564 -16.401 -37.830 0.465  0.411  -1.214 H5  EHI 29 
EHI H6  H6  H 0 1 N N N 21.303 -13.491 -31.213 7.424  1.699  0.421  H6  EHI 30 
EHI H7  H7  H 0 1 N N N 19.996 -11.590 -32.142 7.773  -0.756 0.271  H7  EHI 31 
EHI H8  H8  H 0 1 N N N 21.954 -16.816 -37.621 0.557  -1.524 1.145  H8  EHI 32 
EHI H9  H9  H 0 1 N N N 22.339 -15.156 -38.191 0.324  0.237  1.256  H9  EHI 33 
EHI H10 H10 H 0 1 N N N 22.135 -16.303 -42.885 -4.059 -2.470 -0.125 H10 EHI 34 
EHI H11 H11 H 0 1 N N N 22.665 -14.058 -39.745 -1.011 -3.576 -0.814 H11 EHI 35 
EHI H12 H12 H 0 1 N N N 23.667 -14.478 -41.176 -0.438 -3.324 0.852  H12 EHI 36 
EHI H13 H13 H 0 1 N N N 22.028 -13.778 -41.401 -2.024 -4.078 0.561  H13 EHI 37 
EHI H14 H14 H 0 1 N N N 21.629 -18.015 -44.141 -5.893 -1.403 -0.295 H14 EHI 38 
EHI H15 H15 H 0 1 N N N 20.997 -19.939 -45.557 -8.001 -0.148 -0.479 H15 EHI 39 
EHI H16 H16 H 0 1 N N N 19.940 -21.931 -44.544 -8.001 2.303  -0.268 H16 EHI 40 
EHI H17 H17 H 0 1 N N N 19.534 -22.009 -42.104 -5.896 3.511  0.130  H17 EHI 41 
EHI H18 H18 H 0 1 N N N 20.167 -20.086 -40.684 -3.779 2.273  0.323  H18 EHI 42 
EHI H19 H19 H 0 1 N N N 19.260 -11.649 -34.516 5.891  -2.234 -0.123 H19 EHI 43 
# 
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 
EHI C22 C21 DOUB Y N 1  
EHI C22 C23 SING Y N 2  
EHI C21 C20 SING Y N 3  
EHI C23 C18 DOUB Y N 4  
EHI C20 C19 DOUB Y N 5  
EHI C18 C19 SING Y N 6  
EHI C18 C16 SING N N 7  
EHI C15 C16 DOUB Y N 8  
EHI C15 N14 SING Y N 9  
EHI C16 N17 SING Y N 10 
EHI N14 C24 SING N N 11 
EHI N14 C13 SING Y N 12 
EHI N17 C13 DOUB Y N 13 
EHI C13 C12 SING N N 14 
EHI C12 C11 SING N N 15 
EHI C11 C8  SING N N 16 
EHI C8  N7  DOUB Y N 17 
EHI C8  N9  SING Y N 18 
EHI N7  N2  SING Y N 19 
EHI N9  C3  DOUB Y N 20 
EHI N2  C3  SING Y N 21 
EHI N2  C1  SING Y N 22 
EHI C3  C4  SING Y N 23 
EHI C1  C6  DOUB Y N 24 
EHI C4  C10 SING N N 25 
EHI C4  C5  DOUB Y N 26 
EHI C6  C5  SING Y N 27 
EHI C10 H1  SING N N 28 
EHI C10 H2  SING N N 29 
EHI C10 H3  SING N N 30 
EHI C11 H4  SING N N 31 
EHI C11 H5  SING N N 32 
EHI C5  H6  SING N N 33 
EHI C6  H7  SING N N 34 
EHI C12 H8  SING N N 35 
EHI C12 H9  SING N N 36 
EHI C15 H10 SING N N 37 
EHI C24 H11 SING N N 38 
EHI C24 H12 SING N N 39 
EHI C24 H13 SING N N 40 
EHI C23 H14 SING N N 41 
EHI C22 H15 SING N N 42 
EHI C21 H16 SING N N 43 
EHI C20 H17 SING N N 44 
EHI C19 H18 SING N N 45 
EHI C1  H19 SING N N 46 
# 
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 
EHI InChI            InChI                1.06  "InChI=1S/C19H19N5/c1-14-7-6-12-24-19(14)21-17(22-24)10-11-18-20-16(13-23(18)2)15-8-4-3-5-9-15/h3-9,12-13H,10-11H2,1-2H3" 
EHI InChIKey         InChI                1.06  HEKVJERXQYDVFH-UHFFFAOYSA-N                                                                                               
EHI SMILES_CANONICAL CACTVS               3.385 "Cn1cc(nc1CCc2nn3cccc(C)c3n2)c4ccccc4"                                                                                    
EHI SMILES           CACTVS               3.385 "Cn1cc(nc1CCc2nn3cccc(C)c3n2)c4ccccc4"                                                                                    
EHI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccn2c1nc(n2)CCc3nc(cn3C)c4ccccc4"                                                                                    
EHI SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cccn2c1nc(n2)CCc3nc(cn3C)c4ccccc4"                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           EHI 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "8-methyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-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 
EHI "Create component"  2022-01-05 PDBE 
EHI "Modify descriptor" 2022-08-22 RCSB 
EHI "Initial release"   2023-04-19 RCSB 
# 
