data_A1IHK
# 
_chem_comp.id                                    A1IHK 
_chem_comp.name                                  "4-[(4-aminophenyl)methyl]aniline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H14 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-09 
_chem_comp.pdbx_modified_date                    2025-01-31 
_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                        198.264 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IHK 
_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        9FZ1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IHK C01  C1  C 0 1 Y N N N N N 6.497 -40.079 88.758 1.800  -1.235 0.455  C01  A1IHK 1  
A1IHK C02  C2  C 0 1 Y N N N N N 6.860 -38.794 88.262 2.927  -1.179 -0.341 C02  A1IHK 2  
A1IHK C03  C3  C 0 1 Y N N N N N 7.710 -38.657 87.156 3.491  0.050  -0.657 C03  A1IHK 3  
A1IHK C04  C4  C 0 1 Y N N N N N 8.161 -39.836 86.596 2.920  1.219  -0.171 C04  A1IHK 4  
A1IHK C05  C5  C 0 1 Y N N N N N 7.810 -41.096 87.092 1.793  1.155  0.625  C05  A1IHK 5  
A1IHK C06  C6  C 0 1 Y N N N N N 6.972 -41.270 88.169 1.230  -0.070 0.933  C06  A1IHK 6  
A1IHK C07  C7  C 0 1 N N N N N N 6.645 -42.740 88.609 -0.000 -0.135 1.802  C07  A1IHK 7  
A1IHK C08  C8  C 0 1 Y N N N N N 6.059 -43.630 87.463 -1.231 -0.070 0.935  C08  A1IHK 8  
A1IHK C09  C9  C 0 1 Y N N N N N 5.168 -43.127 86.472 -1.794 -1.236 0.448  C09  A1IHK 9  
A1IHK C10  C10 C 0 1 Y N N N N N 4.644 -43.947 85.436 -2.922 -1.180 -0.347 C10  A1IHK 10 
A1IHK C11  C11 C 0 1 Y N N N N N 4.991 -45.320 85.378 -3.491 0.049  -0.657 C11  A1IHK 11 
A1IHK C12  C12 C 0 1 Y N N N N N 5.873 -45.820 86.368 -2.923 1.217  -0.167 C12  A1IHK 12 
A1IHK C13  C13 C 0 1 Y N N N N N 6.402 -44.991 87.391 -1.798 1.154  0.632  C13  A1IHK 13 
A1IHK N14  N1  N 0 1 N N N N N N 4.472 -46.211 84.302 -4.632 0.108  -1.461 N14  A1IHK 14 
A1IHK N15  N2  N 0 1 N N N N N N 8.160 -37.383 86.549 4.631  0.110  -1.462 N15  A1IHK 15 
A1IHK H011 H1  H 0 0 N N N N N N 5.838 -40.144 89.611 1.360  -2.191 0.701  H011 A1IHK 16 
A1IHK H021 H2  H 0 0 N N N N N N 6.473 -37.910 88.747 3.368  -2.090 -0.717 H021 A1IHK 17 
A1IHK H041 H3  H 0 0 N N N N N N 8.814 -39.783 85.737 3.359  2.176  -0.411 H041 A1IHK 18 
A1IHK H051 H4  H 0 0 N N N N N N 8.215 -41.972 86.607 1.348  2.064  1.004  H051 A1IHK 19 
A1IHK H072 H5  H 0 0 N N N N N N 5.911 -42.701 89.427 0.001  -1.069 2.363  H072 A1IHK 20 
A1IHK H071 H6  H 0 0 N N N N N N 7.573 -43.208 88.971 0.000  0.706  2.496  H071 A1IHK 21 
A1IHK H091 H7  H 0 0 N N N N N N 4.881 -42.087 86.509 -1.351 -2.191 0.690  H091 A1IHK 22 
A1IHK H101 H8  H 0 0 N N N N N N 3.982 -43.525 84.694 -3.361 -2.091 -0.726 H101 A1IHK 23 
A1IHK H121 H9  H 0 0 N N N N N N 6.151 -46.863 86.343 -3.362 2.174  -0.407 H121 A1IHK 24 
A1IHK H131 H10 H 0 0 N N N N N N 7.076 -45.411 88.123 -1.356 2.063  1.014  H131 A1IHK 25 
A1IHK H141 H11 H 0 0 N N N N N N 4.828 -47.136 84.434 -5.028 -0.708 -1.803 H141 A1IHK 26 
A1IHK H142 H12 H 0 0 N N N N N N 3.473 -46.230 84.338 -5.028 0.967  -1.678 H142 A1IHK 27 
A1IHK H152 H13 H 0 0 N N N N N N 7.761 -36.615 87.050 5.029  -0.707 -1.801 H152 A1IHK 28 
A1IHK H151 H14 H 0 0 N N N N N N 9.157 -37.327 86.593 5.024  0.969  -1.682 H151 A1IHK 29 
# 
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 
A1IHK N14 C11  SING N N 1  
A1IHK C11 C10  DOUB Y N 2  
A1IHK C11 C12  SING Y N 3  
A1IHK C10 C09  SING Y N 4  
A1IHK C12 C13  DOUB Y N 5  
A1IHK C09 C08  DOUB Y N 6  
A1IHK N15 C03  SING N N 7  
A1IHK C04 C05  DOUB Y N 8  
A1IHK C04 C03  SING Y N 9  
A1IHK C05 C06  SING Y N 10 
A1IHK C03 C02  DOUB Y N 11 
A1IHK C13 C08  SING Y N 12 
A1IHK C08 C07  SING N N 13 
A1IHK C06 C07  SING N N 14 
A1IHK C06 C01  DOUB Y N 15 
A1IHK C02 C01  SING Y N 16 
A1IHK C01 H011 SING N N 17 
A1IHK C02 H021 SING N N 18 
A1IHK C04 H041 SING N N 19 
A1IHK C05 H051 SING N N 20 
A1IHK C07 H072 SING N N 21 
A1IHK C07 H071 SING N N 22 
A1IHK C09 H091 SING N N 23 
A1IHK C10 H101 SING N N 24 
A1IHK C12 H121 SING N N 25 
A1IHK C13 H131 SING N N 26 
A1IHK N14 H141 SING N N 27 
A1IHK N14 H142 SING N N 28 
A1IHK N15 H152 SING N N 29 
A1IHK N15 H151 SING N N 30 
# 
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 
A1IHK InChI            InChI                1.06  "InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2" 
A1IHK InChIKey         InChI                1.06  YBRVSVVVWCFQMG-UHFFFAOYSA-N                                                    
A1IHK SMILES_CANONICAL CACTVS               3.385 "Nc1ccc(Cc2ccc(N)cc2)cc1"                                                      
A1IHK SMILES           CACTVS               3.385 "Nc1ccc(Cc2ccc(N)cc2)cc1"                                                      
A1IHK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cc2ccc(cc2)N)N"                                                      
A1IHK SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cc2ccc(cc2)N)N"                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1IHK 
_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        "4-[(4-aminophenyl)methyl]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 
A1IHK "Create component" 2024-07-09 PDBE 
A1IHK "Initial release"  2025-02-05 RCSB 
# 
