data_A1L8N
# 
_chem_comp.id                                    A1L8N 
_chem_comp.name                                  "~{N}'-(2,4-dimethylphenyl)-~{N}-methyl-methanimidamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-11 
_chem_comp.pdbx_modified_date                    2025-12-12 
_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                        162.232 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L8N 
_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        9M55 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L8N C1  C1  C 0 1 Y N N N N N 104.280 111.502 73.819 -0.067 -0.058 -0.126 C1  A1L8N 1  
A1L8N N1  N1  N 0 1 N N N N N N 103.358 110.629 74.232 -1.433 0.058  -0.181 N1  A1L8N 2  
A1L8N C2  C2  C 0 1 Y N N N N N 104.074 112.373 72.720 0.534  -1.314 -0.223 C2  A1L8N 3  
A1L8N N2  N2  N 0 1 N N N N N N 101.515 109.370 74.402 -3.543 -0.683 0.410  N2  A1L8N 4  
A1L8N C3  C3  C 0 1 Y N N N N N 105.070 113.274 72.316 1.908  -1.423 -0.167 C3  A1L8N 5  
A1L8N C4  C4  C 0 1 Y N N N N N 106.301 113.332 72.999 2.690  -0.292 -0.016 C4  A1L8N 6  
A1L8N C5  C5  C 0 1 N N N N N N 107.331 114.295 72.551 4.190  -0.419 0.044  C5  A1L8N 7  
A1L8N C6  C6  C 0 1 Y N N N N N 106.514 112.467 74.094 2.100  0.956  0.081  C6  A1L8N 8  
A1L8N C7  C7  C 0 1 Y N N N N N 105.519 111.551 74.513 0.727  1.080  0.021  C7  A1L8N 9  
A1L8N C8  C8  C 0 1 N N N N N N 105.793 110.658 75.674 0.086  2.440  0.121  C8  A1L8N 10 
A1L8N C9  C9  C 0 1 N N N N N N 100.239 108.902 73.977 -4.157 0.234  -0.553 C9  A1L8N 11 
A1L8N C10 C10 C 0 1 N N N N N N 102.219 110.285 73.753 -2.182 -0.721 0.546  C10 A1L8N 12 
A1L8N H1  H1  H 0 1 N N N N N N 103.136 112.342 72.186 -0.075 -2.198 -0.341 H1  A1L8N 13 
A1L8N H2  H2  H 0 1 N N N N N N 101.902 108.985 75.240 -4.101 -1.263 0.951  H2  A1L8N 14 
A1L8N H3  H3  H 0 1 N N N N N N 104.892 113.928 71.475 2.375  -2.394 -0.242 H3  A1L8N 15 
A1L8N H4  H4  H 0 1 N N N N N N 107.197 115.249 73.081 4.601  -0.347 -0.963 H4  A1L8N 16 
A1L8N H5  H5  H 0 1 N N N N N N 108.330 113.891 72.770 4.598  0.382  0.661  H5  A1L8N 17 
A1L8N H6  H6  H 0 1 N N N N N N 107.232 114.460 71.468 4.456  -1.383 0.477  H6  A1L8N 18 
A1L8N H7  H7  H 0 1 N N N N N N 107.455 112.505 74.623 2.716  1.835  0.199  H7  A1L8N 19 
A1L8N H8  H8  H 0 1 N N N N N N 106.249 109.722 75.318 -0.118 2.670  1.166  H8  A1L8N 20 
A1L8N H9  H9  H 0 1 N N N N N N 106.483 111.161 76.368 0.761  3.190  -0.292 H9  A1L8N 21 
A1L8N H10 H10 H 0 1 N N N N N N 104.850 110.432 76.193 -0.848 2.444  -0.441 H10 A1L8N 22 
A1L8N H11 H11 H 0 1 N N N N N N 99.870  108.147 74.687 -3.889 1.260  -0.301 H11 A1L8N 23 
A1L8N H12 H12 H 0 1 N N N N N N 99.534  109.745 73.938 -3.799 0.002  -1.556 H12 A1L8N 24 
A1L8N H13 H13 H 0 1 N N N N N N 100.328 108.452 72.977 -5.241 0.124  -0.520 H13 A1L8N 25 
A1L8N H14 H14 H 0 1 N N N N N N 101.844 110.730 72.843 -1.729 -1.397 1.256  H14 A1L8N 26 
# 
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 
A1L8N C3  C2  DOUB Y N 1  
A1L8N C3  C4  SING Y N 2  
A1L8N C5  C4  SING N N 3  
A1L8N C2  C1  SING Y N 4  
A1L8N C4  C6  DOUB Y N 5  
A1L8N C10 N1  DOUB N N 6  
A1L8N C10 N2  SING N N 7  
A1L8N C1  N1  SING N N 8  
A1L8N C1  C7  DOUB Y N 9  
A1L8N C9  N2  SING N N 10 
A1L8N C6  C7  SING Y N 11 
A1L8N C7  C8  SING N N 12 
A1L8N C2  H1  SING N N 13 
A1L8N N2  H2  SING N N 14 
A1L8N C3  H3  SING N N 15 
A1L8N C5  H4  SING N N 16 
A1L8N C5  H5  SING N N 17 
A1L8N C5  H6  SING N N 18 
A1L8N C6  H7  SING N N 19 
A1L8N C8  H8  SING N N 20 
A1L8N C8  H9  SING N N 21 
A1L8N C8  H10 SING N N 22 
A1L8N C9  H11 SING N N 23 
A1L8N C9  H12 SING N N 24 
A1L8N C9  H13 SING N N 25 
A1L8N C10 H14 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 
A1L8N InChI            InChI                1.06  "InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12)" 
A1L8N InChIKey         InChI                1.06  JIIOLEGNERQDIP-UHFFFAOYSA-N                                             
A1L8N SMILES_CANONICAL CACTVS               3.385 "CNC=Nc1ccc(C)cc1C"                                                     
A1L8N SMILES           CACTVS               3.385 "CNC=Nc1ccc(C)cc1C"                                                     
A1L8N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c(c1)C)/N=C/NC"                                                 
A1L8N SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c(c1)C)N=CNC"                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1L8N 
_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        "~{N}'-(2,4-dimethylphenyl)-~{N}-methyl-methanimidamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L8N "Create component" 2025-03-11 PDBJ 
A1L8N "Initial release"  2025-12-17 RCSB 
# 
