data_EIK
# 
_chem_comp.id                                    EIK 
_chem_comp.name                                  "5,8-dimethyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H20 N6" 
_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                    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                        332.402 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EIK 
_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        ? 
_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 
EIK C12 C1  C 0 1 N N N ? ? ? -0.096 0.535  -0.646 C12 EIK 1  
EIK C13 C2  C 0 1 N N N ? ? ? 0.607  0.338  0.699  C13 EIK 2  
EIK C14 C3  C 0 1 Y N N ? ? ? 2.078  0.105  0.468  C14 EIK 3  
EIK C16 C4  C 0 1 Y N N ? ? ? 3.949  -0.930 0.114  C16 EIK 4  
EIK C19 C5  C 0 1 Y N N ? ? ? 5.502  0.840  0.031  C19 EIK 5  
EIK C20 C6  C 0 1 Y N N ? ? ? 6.489  -0.059 -0.189 C20 EIK 6  
EIK C22 C7  C 0 1 Y N N ? ? ? 5.010  -1.827 -0.109 C22 EIK 7  
EIK C23 C8  C 0 1 N N N ? ? ? 4.747  -3.309 -0.184 C23 EIK 8  
EIK C24 C9  C 0 1 N N N ? ? ? 5.820  2.311  0.105  C24 EIK 9  
EIK C1  C10 C 0 1 Y N N ? ? ? -6.246 -2.332 -0.020 C1  EIK 10 
EIK C2  C11 C 0 1 Y N N ? ? ? -5.035 -1.679 -0.135 C2  EIK 11 
EIK C3  C12 C 0 1 Y N N ? ? ? -4.981 -0.291 -0.026 C3  EIK 12 
EIK C4  C13 C 0 1 Y N N ? ? ? -6.152 0.431  0.200  C4  EIK 13 
EIK C5  C14 C 0 1 Y N N ? ? ? -7.357 -0.232 0.314  C5  EIK 14 
EIK C6  C15 C 0 1 Y N N ? ? ? -7.405 -1.610 0.199  C6  EIK 15 
EIK C7  C16 C 0 1 Y N N ? ? ? -3.682 0.416  -0.148 C7  EIK 16 
EIK C11 C17 C 0 1 Y N N ? ? ? -3.489 1.758  -0.062 C11 EIK 17 
EIK C9  C18 C 0 1 Y N N ? ? ? -1.566 0.768  -0.414 C9  EIK 18 
EIK C25 C19 C 0 1 N N N ? ? ? -1.473 3.272  -0.221 C25 EIK 19 
EIK N10 N1  N 0 1 Y N N ? ? ? -2.150 1.973  -0.231 N10 EIK 20 
EIK N8  N2  N 0 1 Y N N ? ? ? -2.481 -0.159 -0.360 N8  EIK 21 
EIK N18 N3  N 0 1 Y N N ? ? ? 2.995  1.045  0.413  N18 EIK 22 
EIK N17 N4  N 0 1 Y N N ? ? ? 4.220  0.409  0.185  N17 EIK 23 
EIK N21 N5  N 0 1 Y N N ? ? ? 6.230  -1.365 -0.259 N21 EIK 24 
EIK N15 N6  N 0 1 Y N N ? ? ? 2.644  -1.080 0.295  N15 EIK 25 
EIK H1  H1  H 0 1 N N N ? ? ? 0.333  1.396  -1.157 H1  EIK 26 
EIK H2  H2  H 0 1 N N N ? ? ? 0.039  -0.356 -1.259 H2  EIK 27 
EIK H3  H3  H 0 1 N N N ? ? ? 0.473  1.229  1.313  H3  EIK 28 
EIK H4  H4  H 0 1 N N N ? ? ? 0.178  -0.523 1.211  H4  EIK 29 
EIK H5  H5  H 0 1 N N N ? ? ? 7.504  0.288  -0.310 H5  EIK 30 
EIK H6  H6  H 0 1 N N N ? ? ? 4.536  -3.589 -1.216 H6  EIK 31 
EIK H7  H7  H 0 1 N N N ? ? ? 5.625  -3.852 0.167  H7  EIK 32 
EIK H8  H8  H 0 1 N N N ? ? ? 3.891  -3.558 0.443  H8  EIK 33 
EIK H9  H9  H 0 1 N N N ? ? ? 6.046  2.582  1.137  H9  EIK 34 
EIK H10 H10 H 0 1 N N N ? ? ? 6.682  2.528  -0.525 H10 EIK 35 
EIK H11 H11 H 0 1 N N N ? ? ? 4.962  2.886  -0.242 H11 EIK 36 
EIK H12 H12 H 0 1 N N N ? ? ? -6.288 -3.408 -0.105 H12 EIK 37 
EIK H13 H13 H 0 1 N N N ? ? ? -4.131 -2.244 -0.310 H13 EIK 38 
EIK H14 H14 H 0 1 N N N ? ? ? -6.115 1.506  0.290  H14 EIK 39 
EIK H15 H15 H 0 1 N N N ? ? ? -8.264 0.326  0.489  H15 EIK 40 
EIK H16 H16 H 0 1 N N N ? ? ? -8.350 -2.125 0.288  H16 EIK 41 
EIK H17 H17 H 0 1 N N N ? ? ? -4.247 2.509  0.107  H17 EIK 42 
EIK H18 H18 H 0 1 N N N ? ? ? -1.450 3.678  -1.233 H18 EIK 43 
EIK H19 H19 H 0 1 N N N ? ? ? -2.011 3.957  0.433  H19 EIK 44 
EIK H20 H20 H 0 1 N N N ? ? ? -0.453 3.147  0.143  H20 EIK 45 
# 
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 
EIK C23 C22 SING N N 1  
EIK N21 C22 DOUB Y N 2  
EIK N21 C20 SING Y N 3  
EIK C22 C16 SING Y N 4  
EIK C20 C19 DOUB Y N 5  
EIK C16 N15 DOUB Y N 6  
EIK C16 N17 SING Y N 7  
EIK C19 N17 SING Y N 8  
EIK C19 C24 SING N N 9  
EIK N15 C14 SING Y N 10 
EIK N17 N18 SING Y N 11 
EIK C14 N18 DOUB Y N 12 
EIK C14 C13 SING N N 13 
EIK C13 C12 SING N N 14 
EIK C12 C9  SING N N 15 
EIK N8  C9  DOUB Y N 16 
EIK N8  C7  SING Y N 17 
EIK C9  N10 SING Y N 18 
EIK C4  C5  DOUB Y N 19 
EIK C4  C3  SING Y N 20 
EIK C5  C6  SING Y N 21 
EIK N10 C25 SING N N 22 
EIK N10 C11 SING Y N 23 
EIK C7  C3  SING N N 24 
EIK C7  C11 DOUB Y N 25 
EIK C3  C2  DOUB Y N 26 
EIK C6  C1  DOUB Y N 27 
EIK C2  C1  SING Y N 28 
EIK C12 H1  SING N N 29 
EIK C12 H2  SING N N 30 
EIK C13 H3  SING N N 31 
EIK C13 H4  SING N N 32 
EIK C20 H5  SING N N 33 
EIK C23 H6  SING N N 34 
EIK C23 H7  SING N N 35 
EIK C23 H8  SING N N 36 
EIK C24 H9  SING N N 37 
EIK C24 H10 SING N N 38 
EIK C24 H11 SING N N 39 
EIK C1  H12 SING N N 40 
EIK C2  H13 SING N N 41 
EIK C4  H14 SING N N 42 
EIK C5  H15 SING N N 43 
EIK C6  H16 SING N N 44 
EIK C11 H17 SING N N 45 
EIK C25 H18 SING N N 46 
EIK C25 H19 SING N N 47 
EIK C25 H20 SING N N 48 
# 
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 
EIK InChI            InChI                1.06  "InChI=1S/C19H20N6/c1-13-11-20-14(2)19-22-17(23-25(13)19)9-10-18-21-16(12-24(18)3)15-7-5-4-6-8-15/h4-8,11-12H,9-10H2,1-3H3" 
EIK InChIKey         InChI                1.06  NBKCQLCLNHGTJU-UHFFFAOYSA-N                                                                                                 
EIK SMILES_CANONICAL CACTVS               3.385 "Cn1cc(nc1CCc2nn3c(C)cnc(C)c3n2)c4ccccc4"                                                                                   
EIK SMILES           CACTVS               3.385 "Cn1cc(nc1CCc2nn3c(C)cnc(C)c3n2)c4ccccc4"                                                                                   
EIK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cnc(c2n1nc(n2)CCc3nc(cn3C)c4ccccc4)C"                                                                                   
EIK SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cnc(c2n1nc(n2)CCc3nc(cn3C)c4ccccc4)C"                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           EIK 
_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        "5,8-dimethyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EIK "Create component"  2022-01-06 PDBE 
EIK "Modify descriptor" 2022-08-22 RCSB 
EIK "Initial release"   2022-10-12 RCSB 
# 
