data_A1EOF
# 
_chem_comp.id                                    A1EOF 
_chem_comp.name                                  "[3-(phenylmethyl)imidazol-4-yl]methanimine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H11 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-01 
_chem_comp.pdbx_modified_date                    2025-09-03 
_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                        185.225 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EOF 
_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        9U8M 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1EOF C12  C1  C 0 1 Y N N N N N 0.567  -0.513 29.197 -3.571 0.475  -0.807 C12  A1EOF 1  
A1EOF C13  C2  C 0 1 Y N N N N N 1.327  0.559  28.699 -2.732 1.466  -0.332 C13  A1EOF 2  
A1EOF N01  N1  N 0 1 N N N N N N 1.830  1.565  24.542 2.664  2.484  -0.216 N01  A1EOF 3  
A1EOF C02  C3  C 0 1 N N N N N N 1.397  2.659  24.166 1.806  1.668  0.315  C02  A1EOF 4  
A1EOF C03  C4  C 0 1 Y N N N N N 0.504  3.549  25.004 1.878  0.234  0.020  C03  A1EOF 5  
A1EOF C04  C5  C 0 1 Y N N N N N 0.572  4.986  25.157 2.786  -0.392 -0.787 C04  A1EOF 6  
A1EOF N05  N2  N 0 1 Y N N N N N -0.425 5.336  25.977 2.503  -1.696 -0.784 N05  A1EOF 7  
A1EOF C06  C6  C 0 1 Y N N N N N -1.076 4.254  26.332 1.467  -1.921 -0.018 C06  A1EOF 8  
A1EOF N07  N3  N 0 1 Y N N N N N -0.506 3.155  25.751 1.047  -0.755 0.509  N07  A1EOF 9  
A1EOF C08  C7  C 0 1 N N N N N N -0.969 1.767  25.853 -0.082 -0.569 1.425  C08  A1EOF 10 
A1EOF C09  C8  C 0 1 Y N N N N N -0.398 0.975  27.046 -1.312 -0.201 0.637  C09  A1EOF 11 
A1EOF C10  C9  C 0 1 Y N N N N N -1.146 -0.098 27.533 -2.155 -1.191 0.168  C10  A1EOF 12 
A1EOF C11  C10 C 0 1 Y N N N N N -0.645 -0.852 28.619 -3.284 -0.853 -0.554 C11  A1EOF 13 
A1EOF C14  C11 C 0 1 Y N N N N N 0.825  1.310  27.613 -1.602 1.128  0.389  C14  A1EOF 14 
A1EOF H121 H1  H 0 0 N N N N N N 0.933  -1.079 30.041 -4.453 0.739  -1.371 H121 A1EOF 15 
A1EOF H131 H2  H 0 0 N N N N N N 2.281  0.805  29.140 -2.958 2.504  -0.526 H131 A1EOF 16 
A1EOF H011 H3  H 0 0 N N N N N N 1.521  1.337  25.465 3.354  2.144  -0.808 H011 A1EOF 17 
A1EOF H021 H4  H 0 0 N N N N N N 1.672  3.001  23.179 1.038  2.046  0.973  H021 A1EOF 18 
A1EOF H041 H5  H 0 0 N N N N N N 1.290  5.649  24.697 3.589  0.083  -1.331 H041 A1EOF 19 
A1EOF H061 H6  H 0 0 N N N N N N -1.935 4.234  26.986 1.023  -2.887 0.166  H061 A1EOF 20 
A1EOF H082 H7  H 0 0 N N N N N N -2.065 1.779  25.945 -0.263 -1.496 1.970  H082 A1EOF 21 
A1EOF H081 H8  H 0 0 N N N N N N -0.684 1.244  24.928 0.151  0.228  2.130  H081 A1EOF 22 
A1EOF H101 H9  H 0 0 N N N N N N -2.096 -0.349 27.086 -1.931 -2.229 0.366  H101 A1EOF 23 
A1EOF H111 H10 H 0 0 N N N N N N -1.208 -1.692 28.998 -3.942 -1.627 -0.921 H111 A1EOF 24 
A1EOF H141 H11 H 0 0 N N N N N N 1.391  2.143  27.224 -0.944 1.902  0.756  H141 A1EOF 25 
# 
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 
A1EOF C02 N01  DOUB N N 1  
A1EOF C02 C03  SING N N 2  
A1EOF C03 C04  DOUB Y N 3  
A1EOF C03 N07  SING Y N 4  
A1EOF C04 N05  SING Y N 5  
A1EOF N07 C08  SING N N 6  
A1EOF N07 C06  SING Y N 7  
A1EOF C08 C09  SING N N 8  
A1EOF N05 C06  DOUB Y N 9  
A1EOF C09 C10  DOUB Y N 10 
A1EOF C09 C14  SING Y N 11 
A1EOF C10 C11  SING Y N 12 
A1EOF C14 C13  DOUB Y N 13 
A1EOF C11 C12  DOUB Y N 14 
A1EOF C13 C12  SING Y N 15 
A1EOF C12 H121 SING N N 16 
A1EOF C13 H131 SING N N 17 
A1EOF N01 H011 SING N N 18 
A1EOF C02 H021 SING N N 19 
A1EOF C04 H041 SING N N 20 
A1EOF C06 H061 SING N N 21 
A1EOF C08 H082 SING N N 22 
A1EOF C08 H081 SING N N 23 
A1EOF C10 H101 SING N N 24 
A1EOF C11 H111 SING N N 25 
A1EOF C14 H141 SING N N 26 
# 
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 
A1EOF InChI            InChI                1.06  "InChI=1S/C11H11N3/c12-6-11-7-13-9-14(11)8-10-4-2-1-3-5-10/h1-7,9,12H,8H2/b12-6+" 
A1EOF InChIKey         InChI                1.06  AMOQDSYRPZELAU-WUXMJOGZSA-N                                                       
A1EOF SMILES_CANONICAL CACTVS               3.385 N=Cc1cncn1Cc2ccccc2                                                               
A1EOF SMILES           CACTVS               3.385 N=Cc1cncn1Cc2ccccc2                                                               
A1EOF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C/c1cncn1Cc2ccccc2"                                                        
A1EOF SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Cn2cncc2C=N"                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1EOF 
_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        "[3-(phenylmethyl)imidazol-4-yl]methanimine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EOF "Create component" 2025-04-01 PDBC 
A1EOF "Modify PCM"       2025-04-07 PDBC 
A1EOF "Initial release"  2025-09-03 RCSB 
A1EOF "Modify synonyms"  2025-09-03 PDBC 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1EOF 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C02 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
