data_XIJ
# 
_chem_comp.id                                    XIJ 
_chem_comp.name                                  "4-(4-aminophenethyl)benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H15 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "4-[2-(4-aminophenyl)ethyl]benzoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-11-02 
_chem_comp.pdbx_modified_date                    2024-03-15 
_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                        241.285 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XIJ 
_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        8R1T 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
XIJ O1  O1  O 0 1 N N N N N N 113.291 203.011 -3.133 5.825  1.093  -0.270 O1  XIJ 1  
XIJ C2  C1  C 0 1 Y N N N N N 119.851 206.850 3.019  -3.358 1.192  -0.299 C2  XIJ 2  
XIJ C5  C2  C 0 1 N N N N N N 118.436 205.148 0.237  -0.455 0.013  0.715  C5  XIJ 3  
XIJ C6  C3  C 0 1 Y N N N N N 117.229 204.465 -0.369 1.034  0.020  0.482  C6  XIJ 4  
XIJ C7  C4  C 0 1 Y N N N N N 116.584 205.015 -1.465 1.708  1.223  0.371  C7  XIJ 5  
XIJ C8  C5  C 0 1 Y N N N N N 115.481 204.395 -2.028 3.071  1.236  0.158  C8  XIJ 6  
XIJ C9  C6  C 0 1 Y N N N N N 114.990 203.203 -1.501 3.770  0.032  0.056  C9  XIJ 7  
XIJ C10 C7  C 0 1 N N N N N N 113.805 202.549 -2.120 5.230  0.038  -0.172 C10 XIJ 8  
XIJ C13 C8  C 0 1 Y N N N N N 119.748 207.971 0.919  -3.346 -1.205 -0.288 C13 XIJ 9  
XIJ C14 C9  C 0 1 Y N N N N N 120.842 208.743 1.268  -4.710 -1.214 -0.075 C14 XIJ 10 
XIJ N   N1  N 0 1 N N N N N N 122.547 209.357 2.867  -6.787 -0.021 0.226  N   XIJ 11 
XIJ C   C10 C 0 1 Y N N N N N 121.461 208.580 2.509  -5.406 -0.015 0.016  C   XIJ 12 
XIJ O   O2  O 0 1 N N N N N N 113.369 201.477 -1.512 5.901  -1.126 -0.270 O   XIJ 13 
XIJ C1  C11 C 0 1 Y N N N N N 120.948 207.614 3.382  -4.723 1.190  -0.091 C1  XIJ 14 
XIJ C11 C12 C 0 1 Y N N N N N 115.638 202.651 -0.402 3.083  -1.179 0.169  C11 XIJ 15 
XIJ C12 C13 C 0 1 Y N N N N N 116.743 203.274 0.159  1.721  -1.177 0.388  C12 XIJ 16 
XIJ C3  C14 C 0 1 Y N N N N N 119.236 207.014 1.786  -2.670 -0.003 -0.399 C3  XIJ 17 
XIJ C4  C15 C 0 1 N N N N N N 118.062 206.158 1.379  -1.181 0.003  -0.632 C4  XIJ 18 
XIJ H3  H1  H 0 1 N N N N N N 119.467 206.113 3.709  -2.828 2.129  -0.387 H3  XIJ 19 
XIJ H6  H2  H 0 1 N N N N N N 118.963 205.697 -0.557 -0.730 -0.875 1.283  H6  XIJ 20 
XIJ H7  H3  H 0 1 N N N N N N 119.101 204.378 0.655  -0.739 0.905  1.274  H7  XIJ 21 
XIJ H8  H4  H 0 1 N N N N N N 116.947 205.941 -1.886 1.166  2.154  0.450  H8  XIJ 22 
XIJ H9  H5  H 0 1 N N N N N N 114.997 204.840 -2.884 3.596  2.176  0.071  H9  XIJ 23 
XIJ H13 H6  H 0 1 N N N N N N 119.284 208.115 -0.045 -2.806 -2.137 -0.367 H13 XIJ 24 
XIJ H14 H7  H 0 1 N N N N N N 121.221 209.479 0.574  -5.238 -2.153 0.012  H14 XIJ 25 
XIJ H   H8  H 0 1 N N N N N N 122.768 209.986 2.121  -7.270 0.817  0.296  H   XIJ 26 
XIJ H1  H9  H 0 1 N N N N N N 122.325 209.881 3.690  -7.262 -0.863 0.300  H1  XIJ 27 
XIJ H10 H10 H 0 1 N N N N N N 112.614 201.134 -1.976 6.855  -1.071 -0.419 H10 XIJ 28 
XIJ H2  H11 H 0 1 N N N N N N 121.411 207.463 4.346  -5.260 2.124  -0.012 H2  XIJ 29 
XIJ H11 H12 H 0 1 N N N N N N 115.276 201.725 0.020  3.618  -2.114 0.091  H11 XIJ 30 
XIJ H12 H13 H 0 1 N N N N N N 117.231 202.830 1.014  1.189  -2.113 0.480  H12 XIJ 31 
XIJ H5  H14 H 0 1 N N N N N N 117.716 205.590 2.255  -0.906 0.892  -1.200 H5  XIJ 32 
XIJ H4  H15 H 0 1 N N N N N N 117.252 206.812 1.023  -0.897 -0.888 -1.191 H4  XIJ 33 
# 
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 
XIJ N   C   SING N N 1  
XIJ C   C1  DOUB Y N 2  
XIJ C1  C2  SING Y N 3  
XIJ C2  C3  DOUB Y N 4  
XIJ C3  C4  SING N N 5  
XIJ C4  C5  SING N N 6  
XIJ C5  C6  SING N N 7  
XIJ C6  C7  DOUB Y N 8  
XIJ C7  C8  SING Y N 9  
XIJ C8  C9  DOUB Y N 10 
XIJ C9  C10 SING N N 11 
XIJ O   C10 SING N N 12 
XIJ C10 O1  DOUB N N 13 
XIJ C11 C9  SING Y N 14 
XIJ C12 C11 DOUB Y N 15 
XIJ C6  C12 SING Y N 16 
XIJ C13 C3  SING Y N 17 
XIJ C14 C13 DOUB Y N 18 
XIJ C   C14 SING Y N 19 
XIJ C2  H3  SING N N 20 
XIJ C5  H6  SING N N 21 
XIJ C5  H7  SING N N 22 
XIJ C7  H8  SING N N 23 
XIJ C8  H9  SING N N 24 
XIJ C13 H13 SING N N 25 
XIJ C14 H14 SING N N 26 
XIJ N   H   SING N N 27 
XIJ N   H1  SING N N 28 
XIJ O   H10 SING N N 29 
XIJ C1  H2  SING N N 30 
XIJ C11 H11 SING N N 31 
XIJ C12 H12 SING N N 32 
XIJ C4  H5  SING N N 33 
XIJ C4  H4  SING N N 34 
# 
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 
XIJ InChI            InChI                1.06  "InChI=1S/C15H15NO2/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h3-10H,1-2,16H2,(H,17,18)" 
XIJ InChIKey         InChI                1.06  NREZGNFGGZQWII-UHFFFAOYSA-N                                                                        
XIJ SMILES_CANONICAL CACTVS               3.385 "Nc1ccc(CCc2ccc(cc2)C(O)=O)cc1"                                                                    
XIJ SMILES           CACTVS               3.385 "Nc1ccc(CCc2ccc(cc2)C(O)=O)cc1"                                                                    
XIJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CCc2ccc(cc2)N)C(=O)O"                                                                    
XIJ SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CCc2ccc(cc2)N)C(=O)O"                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           XIJ 
_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-[2-(4-aminophenyl)ethyl]benzoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XIJ "Create component" 2023-11-02 PDBE 
XIJ "Initial release"  2024-03-20 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      XIJ 
_pdbx_chem_comp_synonyms.name         "4-[2-(4-aminophenyl)ethyl]benzoic acid" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
