data_A1EHY
# 
_chem_comp.id                                    A1EHY 
_chem_comp.name                                  "2-(2-methylimidazol-1-yl)aniline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H11 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-15 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        173.214 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EHY 
_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        9KXI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1EHY N1  N1  N 0 1 N N N N N N -35.113 23.809 -2.256 0.500  1.861  1.020  N1  A1EHY 1  
A1EHY N3  N2  N 0 1 Y N N N N N -32.769 27.218 -1.471 -2.976 0.059  -0.226 N3  A1EHY 2  
A1EHY C4  C1  C 0 1 Y N N N N N -36.763 24.215 1.556  2.595  -1.362 -0.593 C4  A1EHY 3  
A1EHY C5  C2  C 0 1 Y N N N N N -37.016 23.083 0.804  3.279  -0.248 -0.141 C5  A1EHY 4  
A1EHY C6  C3  C 0 1 Y N N N N N -36.463 22.953 -0.454 2.586  0.822  0.394  C6  A1EHY 5  
A1EHY C7  C4  C 0 1 Y N N N N N -33.215 26.053 -1.050 -1.763 0.406  -0.558 C7  A1EHY 6  
A1EHY C8  C5  C 0 1 N N N N N N -32.399 24.824 -0.902 -1.395 1.510  -1.516 C8  A1EHY 7  
A1EHY C10 C6  C 0 1 Y N N N N N -34.946 27.439 -0.981 -1.628 -1.256 0.867  C10 A1EHY 8  
A1EHY C1  C7  C 0 1 Y N N N N N -35.637 23.945 -0.999 1.202  0.780  0.479  C1  A1EHY 9  
A1EHY C2  C8  C 0 1 Y N N N N N -35.394 25.093 -0.226 0.514  -0.344 0.022  C2  A1EHY 10 
A1EHY C3  C9  C 0 1 Y N N N N N -35.958 25.216 1.043  1.216  -1.410 -0.518 C3  A1EHY 11 
A1EHY C9  C10 C 0 1 Y N N N N N -33.854 28.088 -1.433 -2.923 -0.958 0.647  C9  A1EHY 12 
A1EHY N2  N3  N 0 1 Y N N N N N -34.555 26.148 -0.726 -0.887 -0.393 0.104  N2  A1EHY 13 
A1EHY H1  H1  H 0 1 N N N N N N -34.553 24.609 -2.473 0.980  2.641  1.337  H1  A1EHY 14 
A1EHY H2  H2  H 0 1 N N N N N N -34.546 22.986 -2.294 -0.468 1.832  1.074  H2  A1EHY 15 
A1EHY H3  H3  H 0 1 N N N N N N -37.193 24.318 2.541  3.141  -2.195 -1.011 H3  A1EHY 16 
A1EHY H4  H4  H 0 1 N N N N N N -37.646 22.301 1.201  4.356  -0.214 -0.205 H4  A1EHY 17 
A1EHY H5  H5  H 0 1 N N N N N N -36.672 22.065 -1.032 3.123  1.690  0.747  H5  A1EHY 18 
A1EHY H6  H6  H 0 1 N N N N N N -31.361 25.035 -1.199 -1.285 2.446  -0.968 H6  A1EHY 19 
A1EHY H7  H7  H 0 1 N N N N N N -32.421 24.494 0.147  -0.454 1.265  -2.009 H7  A1EHY 20 
A1EHY H8  H8  H 0 1 N N N N N N -32.810 24.031 -1.545 -2.180 1.618  -2.265 H8  A1EHY 21 
A1EHY H9  H9  H 0 1 N N N N N N -35.934 27.853 -0.846 -1.248 -2.028 1.520  H9  A1EHY 22 
A1EHY H10 H10 H 0 1 N N N N N N -35.765 26.101 1.631  0.686  -2.281 -0.872 H10 A1EHY 23 
A1EHY H11 H11 H 0 1 N N N N N N -33.826 29.128 -1.722 -3.772 -1.453 1.096  H11 A1EHY 24 
# 
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 
A1EHY N1  C1  SING N N 1  
A1EHY N3  C9  SING Y N 2  
A1EHY N3  C7  DOUB Y N 3  
A1EHY C9  C10 DOUB Y N 4  
A1EHY C7  C8  SING N N 5  
A1EHY C7  N2  SING Y N 6  
A1EHY C1  C6  DOUB Y N 7  
A1EHY C1  C2  SING Y N 8  
A1EHY C10 N2  SING Y N 9  
A1EHY N2  C2  SING N N 10 
A1EHY C6  C5  SING Y N 11 
A1EHY C2  C3  DOUB Y N 12 
A1EHY C5  C4  DOUB Y N 13 
A1EHY C3  C4  SING Y N 14 
A1EHY N1  H1  SING N N 15 
A1EHY N1  H2  SING N N 16 
A1EHY C4  H3  SING N N 17 
A1EHY C5  H4  SING N N 18 
A1EHY C6  H5  SING N N 19 
A1EHY C8  H6  SING N N 20 
A1EHY C8  H7  SING N N 21 
A1EHY C8  H8  SING N N 22 
A1EHY C10 H9  SING N N 23 
A1EHY C3  H10 SING N N 24 
A1EHY C9  H11 SING N N 25 
# 
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 
A1EHY InChI            InChI                1.06  "InChI=1S/C10H11N3/c1-8-12-6-7-13(8)10-5-3-2-4-9(10)11/h2-7H,11H2,1H3" 
A1EHY InChIKey         InChI                1.06  LLSZMUSXQITSSJ-UHFFFAOYSA-N                                            
A1EHY SMILES_CANONICAL CACTVS               3.385 Cc1nccn1c2ccccc2N                                                      
A1EHY SMILES           CACTVS               3.385 Cc1nccn1c2ccccc2N                                                      
A1EHY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1nccn1c2ccccc2N                                                      
A1EHY SMILES           "OpenEye OEToolkits" 2.0.7 Cc1nccn1c2ccccc2N                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1EHY 
_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-(2-methylimidazol-1-yl)aniline" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EHY "Create component" 2024-12-15 PDBC 
A1EHY "Initial release"  2025-08-27 RCSB 
# 
