data_A1CF0
# 
_chem_comp.id                                    A1CF0 
_chem_comp.name                                  "N-[(1H-imidazol-4-yl)methyl]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                     2025-06-09 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                     A1CF0 
_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        7IFD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1CF0 C10 C1  C 0 1 Y N N N N N 27.377 4.070  58.269 4.074  0.393  -0.686 C10 A1CF0 1  
A1CF0 C13 C2  C 0 1 Y N N N N N 21.825 -0.668 59.741 -3.472 -1.221 -0.089 C13 A1CF0 2  
A1CF0 C01 C3  C 0 1 Y N N N N N 22.356 -1.620 58.869 -4.302 -0.118 -0.004 C01 A1CF0 3  
A1CF0 C02 C4  C 0 1 Y N N N N N 23.739 -1.636 58.695 -3.763 1.152  0.090  C02 A1CF0 4  
A1CF0 C03 C5  C 0 1 Y N N N N N 24.572 -0.737 59.364 -2.392 1.322  0.101  C03 A1CF0 5  
A1CF0 C04 C6  C 0 1 Y N N N N N 24.053 0.230  60.247 -1.555 0.217  0.016  C04 A1CF0 6  
A1CF0 N05 N1  N 0 1 N N N N N N 24.887 1.156  60.939 -0.169 0.386  0.027  N05 A1CF0 7  
A1CF0 C06 C7  C 0 1 N N N N N N 25.001 2.606  60.697 0.712  -0.781 -0.062 C06 A1CF0 8  
A1CF0 C07 C8  C 0 1 Y N N N N N 26.188 3.057  59.838 2.149  -0.329 -0.030 C07 A1CF0 9  
A1CF0 C08 C9  C 0 1 Y N N N N N 27.525 2.666  60.003 2.934  -0.264 1.063  C08 A1CF0 10 
A1CF0 N09 N2  N 0 1 Y N N N N N 28.304 3.302  59.011 4.155  0.194  0.647  N09 A1CF0 11 
A1CF0 N11 N3  N 0 1 Y N N N N N 26.118 3.928  58.757 2.872  0.078  -1.084 N11 A1CF0 12 
A1CF0 C12 C10 C 0 1 Y N N N N N 22.652 0.235  60.414 -2.101 -1.057 -0.079 C12 A1CF0 13 
A1CF0 H1  H1  H 0 1 N N N N N N 27.637 4.689  57.423 4.871  0.756  -1.318 H1  A1CF0 14 
A1CF0 H2  H2  H 0 1 N N N N N N 20.757 -0.629 59.898 -3.896 -2.212 -0.158 H2  A1CF0 15 
A1CF0 H3  H3  H 0 1 N N N N N N 21.718 -2.319 58.348 -5.374 -0.249 -0.013 H3  A1CF0 16 
A1CF0 H4  H4  H 0 1 N N N N N N 24.177 -2.362 58.026 -4.414 2.011  0.156  H4  A1CF0 17 
A1CF0 H5  H5  H 0 1 N N N N N N 25.639 -0.784 59.201 -1.972 2.314  0.175  H5  A1CF0 18 
A1CF0 H6  H6  H 0 1 N N N N N N 24.618 1.076  61.899 0.211  1.276  0.094  H6  A1CF0 19 
A1CF0 H7  H7  H 0 1 N N N N N N 25.085 3.104  61.674 0.521  -1.446 0.781  H7  A1CF0 20 
A1CF0 H8  H8  H 0 1 N N N N N N 24.079 2.936  60.196 0.519  -1.311 -0.994 H8  A1CF0 21 
A1CF0 H9  H9  H 0 1 N N N N N N 27.896 1.992  60.761 2.654  -0.523 2.073  H9  A1CF0 22 
A1CF0 H10 H10 H 0 1 N N N N N N 29.291 3.226  58.866 4.933  0.347  1.205  H10 A1CF0 23 
A1CF0 H12 H12 H 0 1 N N N N N N 22.206 0.958  61.081 -1.453 -1.919 -0.141 H12 A1CF0 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 
A1CF0 C10 N11 DOUB Y N 1  
A1CF0 C10 N09 SING Y N 2  
A1CF0 C02 C01 DOUB Y N 3  
A1CF0 C02 C03 SING Y N 4  
A1CF0 N11 C07 SING Y N 5  
A1CF0 C01 C13 SING Y N 6  
A1CF0 N09 C08 SING Y N 7  
A1CF0 C03 C04 DOUB Y N 8  
A1CF0 C13 C12 DOUB Y N 9  
A1CF0 C07 C08 DOUB Y N 10 
A1CF0 C07 C06 SING N N 11 
A1CF0 C04 C12 SING Y N 12 
A1CF0 C04 N05 SING N N 13 
A1CF0 C06 N05 SING N N 14 
A1CF0 C10 H1  SING N N 15 
A1CF0 C13 H2  SING N N 16 
A1CF0 C01 H3  SING N N 17 
A1CF0 C02 H4  SING N N 18 
A1CF0 C03 H5  SING N N 19 
A1CF0 N05 H6  SING N N 20 
A1CF0 C06 H7  SING N N 21 
A1CF0 C06 H8  SING N N 22 
A1CF0 C08 H9  SING N N 23 
A1CF0 N09 H10 SING N N 24 
A1CF0 C12 H12 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 
A1CF0 SMILES           ACDLabs              14.52   "c1ccccc1NCc1c[NH]cn1"                                                           
A1CF0 InChI            InChI                1.06    "InChI=1S/C10H11N3/c1-2-4-9(5-3-1)12-7-10-6-11-8-13-10/h1-6,8,12H,7H2,(H,11,13)" 
A1CF0 InChIKey         InChI                1.06    AUZUSOIPPYQZQA-UHFFFAOYSA-N                                                      
A1CF0 SMILES_CANONICAL CACTVS               3.385   "C(Nc1ccccc1)c2c[nH]cn2"                                                         
A1CF0 SMILES           CACTVS               3.385   "C(Nc1ccccc1)c2c[nH]cn2"                                                         
A1CF0 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)NCc2c[nH]cn2"                                                         
A1CF0 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)NCc2c[nH]cn2"                                                         
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1CF0 "SYSTEMATIC NAME" ACDLabs              14.52   "N-[(1H-imidazol-4-yl)methyl]aniline"     
A1CF0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(1~{H}-imidazol-4-ylmethyl)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 
A1CF0 "Create component" 2025-06-09 RCSB 
A1CF0 "Initial release"  2025-11-05 RCSB 
# 
