data_A1ED3
# 
_chem_comp.id                                    A1ED3 
_chem_comp.name                                  "N-(5-azanyl-2-methyl-phenyl)ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H12 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2-Acetylamino-4-aminotoluene 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-17 
_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                        164.204 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ED3 
_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        9JZ2 
_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 
A1ED3 N1  N1  N 0 1 N N N N N N -39.934 17.619 22.066 1.480  0.564  0.269  N1  A1ED3 1  
A1ED3 C4  C1  C 0 1 Y N N N N N -38.101 17.289 23.637 -0.457 -0.873 0.197  C4  A1ED3 2  
A1ED3 C5  C2  C 0 1 Y N N N N N -37.611 17.334 24.932 -1.830 -1.034 0.078  C5  A1ED3 3  
A1ED3 C6  C3  C 0 1 Y N N N N N -38.454 17.739 25.965 -2.646 0.077  -0.094 C6  A1ED3 4  
A1ED3 C7  C4  C 0 1 Y N N N N N -39.760 18.101 25.708 -2.091 1.342  -0.147 C7  A1ED3 5  
A1ED3 C8  C5  C 0 1 Y N N N N N -40.274 18.063 24.417 -0.724 1.505  -0.028 C8  A1ED3 6  
A1ED3 C1  C6  C 0 1 N N N N N N -40.327 17.050 19.769 3.793  -0.310 0.181  C1  A1ED3 7  
A1ED3 C2  C7  C 0 1 N N N N N N -39.732 16.700 21.098 2.312  -0.443 -0.065 C2  A1ED3 8  
A1ED3 C3  C8  C 0 1 Y N N N N N -39.421 17.647 23.388 0.096  0.398  0.149  C3  A1ED3 9  
A1ED3 C9  C9  C 0 1 N N N N N N -41.696 18.453 24.161 -0.123 2.886  -0.087 C9  A1ED3 10 
A1ED3 N2  N2  N 0 1 N N N N N N -36.309 16.979 25.201 -2.392 -2.312 0.131  N2  A1ED3 11 
A1ED3 O1  O1  O 0 1 N N N N N N -39.107 15.670 21.267 1.868  -1.456 -0.563 O1  A1ED3 12 
A1ED3 H4  H1  H 0 1 N N N N N N -40.527 18.385 21.817 1.842  1.403  0.596  H4  A1ED3 13 
A1ED3 H5  H2  H 0 1 N N N N N N -37.461 16.977 22.825 0.179  -1.736 0.332  H5  A1ED3 14 
A1ED3 H8  H3  H 0 1 N N N N N N -38.081 17.770 26.978 -3.715 -0.047 -0.187 H8  A1ED3 15 
A1ED3 H9  H4  H 0 1 N N N N N N -40.393 18.419 26.523 -2.727 2.204  -0.281 H9  A1ED3 16 
A1ED3 H2  H5  H 0 1 N N N N N N -40.101 16.254 19.044 4.299  -1.217 -0.151 H2  A1ED3 17 
A1ED3 H1  H6  H 0 1 N N N N N N -41.417 17.154 19.871 4.178  0.545  -0.375 H1  A1ED3 18 
A1ED3 H3  H7  H 0 1 N N N N N N -39.900 18.000 19.415 3.973  -0.162 1.245  H3  A1ED3 19 
A1ED3 H12 H8  H 0 1 N N N N N N -42.341 17.566 24.247 -0.077 3.305  0.918  H12 A1ED3 20 
A1ED3 H11 H9  H 0 1 N N N N N N -42.008 19.206 24.899 0.882  2.827  -0.503 H11 A1ED3 21 
A1ED3 H10 H10 H 0 1 N N N N N N -41.784 18.873 23.148 -0.741 3.524  -0.719 H10 A1ED3 22 
A1ED3 H7  H11 H 0 1 N N N N N N -36.133 17.072 26.181 -1.822 -3.088 0.251  H7  A1ED3 23 
A1ED3 H6  H12 H 0 1 N N N N N N -36.158 16.030 24.924 -3.352 -2.424 0.047  H6  A1ED3 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 
A1ED3 C1 C2  SING N N 1  
A1ED3 C2 O1  DOUB N N 2  
A1ED3 C2 N1  SING N N 3  
A1ED3 N1 C3  SING N N 4  
A1ED3 C3 C4  DOUB Y N 5  
A1ED3 C3 C8  SING Y N 6  
A1ED3 C4 C5  SING Y N 7  
A1ED3 C9 C8  SING N N 8  
A1ED3 C8 C7  DOUB Y N 9  
A1ED3 C5 N2  SING N N 10 
A1ED3 C5 C6  DOUB Y N 11 
A1ED3 C7 C6  SING Y N 12 
A1ED3 N1 H4  SING N N 13 
A1ED3 C4 H5  SING N N 14 
A1ED3 C6 H8  SING N N 15 
A1ED3 C7 H9  SING N N 16 
A1ED3 C1 H2  SING N N 17 
A1ED3 C1 H1  SING N N 18 
A1ED3 C1 H3  SING N N 19 
A1ED3 C9 H12 SING N N 20 
A1ED3 C9 H11 SING N N 21 
A1ED3 C9 H10 SING N N 22 
A1ED3 N2 H7  SING N N 23 
A1ED3 N2 H6  SING N N 24 
# 
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 
A1ED3 InChI            InChI                1.06  "InChI=1S/C9H12N2O/c1-6-3-4-8(10)5-9(6)11-7(2)12/h3-5H,10H2,1-2H3,(H,11,12)" 
A1ED3 InChIKey         InChI                1.06  UAZGSMMESOKKQZ-UHFFFAOYSA-N                                                  
A1ED3 SMILES_CANONICAL CACTVS               3.385 "CC(=O)Nc1cc(N)ccc1C"                                                        
A1ED3 SMILES           CACTVS               3.385 "CC(=O)Nc1cc(N)ccc1C"                                                        
A1ED3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1NC(=O)C)N"                                                        
A1ED3 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1NC(=O)C)N"                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1ED3 
_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}-(5-azanyl-2-methyl-phenyl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ED3 "Create component" 2024-10-17 PDBC 
A1ED3 "Initial release"  2025-08-27 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1ED3 
_pdbx_chem_comp_synonyms.name         2-Acetylamino-4-aminotoluene 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
