data_EIH
# 
_chem_comp.id                                    EIH 
_chem_comp.name                                  "2-[(1-methyl-4-phenyl-imidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H15 N5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-06 
_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                        321.400 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EIH 
_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        7QPQ 
_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 
EIH CAA C1  C 0 1 Y N N -24.737 35.242 -25.312 -4.725 1.713  -0.275 CAA EIH 1  
EIH CAF C2  C 0 1 Y N N -26.057 35.400 -25.749 -5.940 2.364  -0.212 CAF EIH 2  
EIH CAE C3  C 0 1 Y N N -27.018 35.921 -24.889 -7.099 1.649  0.030  CAE EIH 3  
EIH CAD C4  C 0 1 Y N N -26.666 36.296 -23.587 -7.047 0.279  0.212  CAD EIH 4  
EIH CAC C5  C 0 1 Y N N -25.354 36.130 -23.162 -5.838 -0.383 0.152  CAC EIH 5  
EIH CAB C6  C 0 1 Y N N -24.382 35.592 -24.014 -4.667 0.332  -0.093 CAB EIH 6  
EIH CAG C7  C 0 1 Y N N -23.062 35.475 -23.575 -3.364 -0.374 -0.164 CAG EIH 7  
EIH NAH N1  N 0 1 Y N N -22.613 35.831 -22.370 -2.163 0.193  -0.397 NAH EIH 8  
EIH CAK C8  C 0 1 Y N N -22.006 35.058 -24.279 -3.166 -1.709 -0.001 CAK EIH 9  
EIH NAJ N2  N 0 1 Y N N -20.943 35.139 -23.467 -1.825 -1.927 -0.147 NAJ EIH 10 
EIH CAW C9  C 0 1 N N N -19.588 34.744 -23.840 -1.141 -3.220 -0.053 CAW EIH 11 
EIH CAI C10 C 0 1 Y N N -21.304 35.624 -22.291 -1.244 -0.731 -0.389 CAI EIH 12 
EIH CAL C11 C 0 1 N N N -20.426 35.911 -21.086 0.229  -0.503 -0.611 CAL EIH 13 
EIH SAM S1  S 0 1 N N N -19.414 37.459 -21.286 1.038  -0.181 0.980  SAM EIH 14 
EIH CAN C12 C 0 1 Y N N -18.692 37.567 -19.684 2.724  0.058  0.527  CAN EIH 15 
EIH NAO N3  N 0 1 Y N N -17.605 38.272 -19.348 3.716  0.326  1.371  NAO EIH 16 
EIH CAP C13 C 0 1 Y N N -17.440 38.027 -18.054 4.856  0.445  0.698  CAP EIH 17 
EIH CAS C14 C 0 1 Y N N -16.513 38.451 -17.125 6.176  0.718  1.097  CAS EIH 18 
EIH CAT C15 C 0 1 Y N N -16.613 38.000 -15.799 7.158  0.779  0.154  CAT EIH 19 
EIH CAU C16 C 0 1 Y N N -17.621 37.119 -15.396 6.837  0.569  -1.195 CAU EIH 20 
EIH CAV C17 C 0 1 Y N N -18.564 36.698 -16.320 5.561  0.307  -1.558 CAV EIH 21 
EIH NAQ N4  N 0 1 Y N N -18.469 37.146 -17.651 4.576  0.245  -0.624 NAQ EIH 22 
EIH NAR N5  N 0 1 Y N N -19.168 36.897 -18.637 3.198  -0.007 -0.701 NAR EIH 23 
EIH H1  H1  H 0 1 N N N -23.991 34.847 -25.986 -3.821 2.271  -0.469 H1  EIH 24 
EIH H2  H2  H 0 1 N N N -26.330 35.117 -26.755 -5.986 3.434  -0.353 H2  EIH 25 
EIH H3  H3  H 0 1 N N N -28.037 36.036 -25.226 -8.048 2.163  0.078  H3  EIH 26 
EIH H4  H4  H 0 1 N N N -27.407 36.710 -22.920 -7.955 -0.274 0.402  H4  EIH 27 
EIH H5  H5  H 0 1 N N N -25.079 36.420 -22.159 -5.799 -1.453 0.294  H5  EIH 28 
EIH H6  H6  H 0 1 N N N -22.008 34.721 -25.305 -3.922 -2.452 0.205  H6  EIH 29 
EIH H7  H7  H 0 1 N N N -18.909 34.913 -22.991 -1.105 -3.683 -1.039 H7  EIH 30 
EIH H8  H8  H 0 1 N N N -19.578 33.678 -24.111 -0.127 -3.068 0.314  H8  EIH 31 
EIH H9  H9  H 0 1 N N N -19.255 35.344 -24.700 -1.684 -3.868 0.634  H9  EIH 32 
EIH H10 H10 H 0 1 N N N -21.069 36.023 -20.201 0.669  -1.388 -1.070 H10 EIH 33 
EIH H11 H11 H 0 1 N N N -19.743 35.061 -20.938 0.368  0.355  -1.270 H11 EIH 34 
EIH H12 H12 H 0 1 N N N -15.718 39.123 -17.414 6.409  0.878  2.139  H12 EIH 35 
EIH H13 H13 H 0 1 N N N -15.892 38.343 -15.071 8.177  0.988  0.444  H13 EIH 36 
EIH H14 H14 H 0 1 N N N -17.664 36.770 -14.375 7.611  0.616  -1.946 H14 EIH 37 
EIH H15 H15 H 0 1 N N N -19.362 36.034 -16.022 5.322  0.147  -2.599 H15 EIH 38 
# 
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 
EIH CAF CAA DOUB Y N 1  
EIH CAF CAE SING Y N 2  
EIH CAA CAB SING Y N 3  
EIH CAE CAD DOUB Y N 4  
EIH CAK CAG DOUB Y N 5  
EIH CAK NAJ SING Y N 6  
EIH CAB CAG SING N N 7  
EIH CAB CAC DOUB Y N 8  
EIH CAW NAJ SING N N 9  
EIH CAD CAC SING Y N 10 
EIH CAG NAH SING Y N 11 
EIH NAJ CAI SING Y N 12 
EIH NAH CAI DOUB Y N 13 
EIH CAI CAL SING N N 14 
EIH SAM CAL SING N N 15 
EIH SAM CAN SING N N 16 
EIH CAN NAO SING Y N 17 
EIH CAN NAR DOUB Y N 18 
EIH NAO CAP DOUB Y N 19 
EIH NAR NAQ SING Y N 20 
EIH CAP NAQ SING Y N 21 
EIH CAP CAS SING Y N 22 
EIH NAQ CAV SING Y N 23 
EIH CAS CAT DOUB Y N 24 
EIH CAV CAU DOUB Y N 25 
EIH CAT CAU SING Y N 26 
EIH CAA H1  SING N N 27 
EIH CAF H2  SING N N 28 
EIH CAE H3  SING N N 29 
EIH CAD H4  SING N N 30 
EIH CAC H5  SING N N 31 
EIH CAK H6  SING N N 32 
EIH CAW H7  SING N N 33 
EIH CAW H8  SING N N 34 
EIH CAW H9  SING N N 35 
EIH CAL H10 SING N N 36 
EIH CAL H11 SING N N 37 
EIH CAS H12 SING N N 38 
EIH CAT H13 SING N N 39 
EIH CAU H14 SING N N 40 
EIH CAV H15 SING N N 41 
# 
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 
EIH InChI            InChI                1.06  "InChI=1S/C17H15N5S/c1-21-11-14(13-7-3-2-4-8-13)18-16(21)12-23-17-19-15-9-5-6-10-22(15)20-17/h2-11H,12H2,1H3" 
EIH InChIKey         InChI                1.06  TTYKNXUXXPKQBV-UHFFFAOYSA-N                                                                                   
EIH SMILES_CANONICAL CACTVS               3.385 "Cn1cc(nc1CSc2nn3ccccc3n2)c4ccccc4"                                                                           
EIH SMILES           CACTVS               3.385 "Cn1cc(nc1CSc2nn3ccccc3n2)c4ccccc4"                                                                           
EIH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc(nc1CSc2nc3ccccn3n2)c4ccccc4"                                                                           
EIH SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1cc(nc1CSc2nc3ccccn3n2)c4ccccc4"                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           EIH 
_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        "2-[(1-methyl-4-phenyl-imidazol-2-yl)methylsulfanyl]-[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 
EIH "Create component"  2022-01-06 PDBE 
EIH "Modify descriptor" 2022-08-22 RCSB 
EIH "Initial release"   2023-04-19 RCSB 
# 
