data_A1EHQ
# 
_chem_comp.id                                    A1EHQ 
_chem_comp.name                                  2-phenoxyethanamine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H11 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-11 
_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                        137.179 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EHQ 
_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        9KXL 
_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 
A1EHQ N1  N1  N 0 1 N N N N N N -27.141 39.688 10.711 -3.609 0.506  -0.726 N1  A1EHQ 1  
A1EHQ C4  C1  C 0 1 Y N N N N N -24.554 39.015 6.482  1.315  1.296  0.159  C4  A1EHQ 2  
A1EHQ C5  C2  C 0 1 Y N N N N N -24.038 38.159 5.506  2.673  1.092  0.011  C5  A1EHQ 3  
A1EHQ C6  C3  C 0 1 Y N N N N N -23.324 37.054 5.944  3.166  -0.187 -0.174 C6  A1EHQ 4  
A1EHQ C7  C4  C 0 1 Y N N N N N -23.132 36.843 7.309  2.300  -1.265 -0.213 C7  A1EHQ 5  
A1EHQ C8  C5  C 0 1 Y N N N N N -23.614 37.687 8.301  0.941  -1.066 -0.066 C8  A1EHQ 6  
A1EHQ C1  C6  C 0 1 N N N N N N -25.934 40.655 10.591 -3.188 -0.327 0.409  C1  A1EHQ 7  
A1EHQ C2  C7  C 0 1 N N N N N N -25.389 40.591 9.180  -1.728 -0.744 0.221  C2  A1EHQ 8  
A1EHQ C3  C8  C 0 1 Y N N N N N -24.335 38.811 7.860  0.445  0.216  0.120  C3  A1EHQ 9  
A1EHQ O1  O1  O 0 1 N N N N N N -24.635 39.334 9.101  -0.892 0.413  0.271  O1  A1EHQ 10 
A1EHQ H1  H1  H 0 1 N N N N N N -27.507 39.725 11.641 -4.570 0.795  -0.625 H1  A1EHQ 11 
A1EHQ H2  H2  H 0 1 N N N N N N -27.852 39.960 10.062 -3.001 1.304  -0.833 H2  A1EHQ 12 
A1EHQ H4  H4  H 0 1 N N N N N N -25.143 39.865 6.169  0.931  2.294  0.308  H4  A1EHQ 13 
A1EHQ H5  H5  H 0 1 N N N N N N -24.189 38.350 4.454  3.351  1.932  0.041  H5  A1EHQ 14 
A1EHQ H6  H6  H 0 1 N N N N N N -22.916 36.356 5.228  4.228  -0.344 -0.290 H6  A1EHQ 15 
A1EHQ H7  H7  H 0 1 N N N N N N -22.574 35.970 7.613  2.687  -2.263 -0.358 H7  A1EHQ 16 
A1EHQ H8  H8  H 0 1 N N N N N N -23.445 37.492 9.350  0.265  -1.908 -0.096 H8  A1EHQ 17 
A1EHQ H9  H9  H 0 1 N N N N N N -25.150 40.357 11.303 -3.287 0.241  1.334  H9  A1EHQ 18 
A1EHQ H10 H10 H 0 1 N N N N N N -26.260 41.682 10.814 -3.816 -1.216 0.459  H10 A1EHQ 19 
A1EHQ H11 H11 H 0 1 N N N N N N -24.727 41.448 8.985  -1.442 -1.434 1.015  H11 A1EHQ 20 
A1EHQ H12 H12 H 0 1 N N N N N N -26.212 40.591 8.451  -1.612 -1.235 -0.745 H12 A1EHQ 21 
# 
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 
A1EHQ C5 C6  DOUB Y N 1  
A1EHQ C5 C4  SING Y N 2  
A1EHQ C6 C7  SING Y N 3  
A1EHQ C4 C3  DOUB Y N 4  
A1EHQ C7 C8  DOUB Y N 5  
A1EHQ C3 C8  SING Y N 6  
A1EHQ C3 O1  SING N N 7  
A1EHQ O1 C2  SING N N 8  
A1EHQ C2 C1  SING N N 9  
A1EHQ C1 N1  SING N N 10 
A1EHQ N1 H1  SING N N 11 
A1EHQ N1 H2  SING N N 12 
A1EHQ C4 H4  SING N N 13 
A1EHQ C5 H5  SING N N 14 
A1EHQ C6 H6  SING N N 15 
A1EHQ C7 H7  SING N N 16 
A1EHQ C8 H8  SING N N 17 
A1EHQ C1 H9  SING N N 18 
A1EHQ C1 H10 SING N N 19 
A1EHQ C2 H11 SING N N 20 
A1EHQ C2 H12 SING N N 21 
# 
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 
A1EHQ InChI            InChI                1.06  InChI=1S/C8H11NO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7,9H2 
A1EHQ InChIKey         InChI                1.06  IMLAIXAZMVDRGA-UHFFFAOYSA-N                            
A1EHQ SMILES_CANONICAL CACTVS               3.385 NCCOc1ccccc1                                           
A1EHQ SMILES           CACTVS               3.385 NCCOc1ccccc1                                           
A1EHQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)OCCN"                                       
A1EHQ SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)OCCN"                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1EHQ 
_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        2-phenoxyethanamine 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EHQ "Create component" 2024-12-11 PDBC 
A1EHQ "Initial release"  2025-08-27 RCSB 
# 
