data_A1H0N
# 
_chem_comp.id                                    A1H0N 
_chem_comp.name                                  "(1~{R})-1-(4-bromophenyl)ethanamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 Br N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-15 
_chem_comp.pdbx_modified_date                    2024-06-14 
_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                        200.076 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H0N 
_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        8RFC 
_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_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 
A1H0N C1  C1  C  0 1 N N N N N N 19.642 -27.576 12.549 4.018  0.370  1.236  C1  A1H0N 1  
A1H0N C2  C2  C  0 1 N N R N N N 18.317 -28.310 12.692 3.459  0.307  -0.187 C2  A1H0N 2  
A1H0N C3  C3  C  0 1 Y N N N N N 17.222 -27.437 13.261 1.956  0.215  -0.132 C3  A1H0N 3  
A1H0N C4  C4  C  0 1 Y N N N N N 15.920 -27.549 12.807 1.347  -0.998 0.130  C4  A1H0N 4  
A1H0N C5  C5  C  0 1 Y N N N N N 14.911 -26.750 13.320 -0.032 -1.084 0.180  C5  A1H0N 5  
A1H0N C6  C6  C  0 1 Y N N N N N 15.221 -25.833 14.297 -0.802 0.046  -0.030 C6  A1H0N 6  
A1H0N C7  C7  C  0 1 Y N N N N N 16.504 -25.700 14.773 -0.193 1.260  -0.291 C7  A1H0N 7  
A1H0N C8  C8  C  0 1 Y N N N N N 17.500 -26.506 14.249 1.186  1.345  -0.337 C8  A1H0N 8  
A1H0N N1  N1  N  0 1 N N N N N N 18.510 -29.541 13.514 3.997  -0.875 -0.873 N1  A1H0N 9  
A1H0N BR1 BR1 BR 0 0 N N N N N N 13.849 -24.729 15.007 -2.688 -0.070 0.038  BR1 A1H0N 10 
A1H0N H1  H1  H  0 1 N N N N N N 20.397 -28.259 12.132 3.619  1.247  1.745  H1  A1H0N 11 
A1H0N H2  H2  H  0 1 N N N N N N 19.514 -26.716 11.875 3.729  -0.530 1.780  H2  A1H0N 12 
A1H0N H3  H3  H  0 1 N N N N N N 19.973 -27.222 13.536 5.106  0.436  1.196  H3  A1H0N 13 
A1H0N H4  H4  H  0 1 N N N N N N 18.003 -28.623 11.685 3.748  1.207  -0.730 H4  A1H0N 14 
A1H0N H5  H5  H  0 1 N N N N N N 15.686 -28.272 12.039 1.949  -1.880 0.294  H5  A1H0N 15 
A1H0N H6  H6  H  0 1 N N N N N N 13.898 -26.846 12.959 -0.507 -2.032 0.384  H6  A1H0N 16 
A1H0N H7  H7  H  0 1 N N N N N N 16.731 -24.978 15.544 -0.794 2.142  -0.456 H7  A1H0N 17 
A1H0N H8  H8  H  0 1 N N N N N N 18.511 -26.408 14.616 1.662  2.293  -0.537 H8  A1H0N 18 
A1H0N H9  H9  H  0 1 N N N N N N 17.638 -30.021 13.606 5.004  -0.836 -0.923 H9  A1H0N 19 
A1H0N H10 H10 H  0 1 N N N N N N 19.174 -30.140 13.066 3.689  -1.725 -0.425 H10 A1H0N 20 
# 
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 
A1H0N C1 C2  SING N N 1  
A1H0N C2 C3  SING N N 2  
A1H0N C2 N1  SING N N 3  
A1H0N C4 C3  DOUB Y N 4  
A1H0N C4 C5  SING Y N 5  
A1H0N C3 C8  SING Y N 6  
A1H0N C5 C6  DOUB Y N 7  
A1H0N C8 C7  DOUB Y N 8  
A1H0N C6 C7  SING Y N 9  
A1H0N C6 BR1 SING N N 10 
A1H0N C1 H1  SING N N 11 
A1H0N C1 H2  SING N N 12 
A1H0N C1 H3  SING N N 13 
A1H0N C2 H4  SING N N 14 
A1H0N C4 H5  SING N N 15 
A1H0N C5 H6  SING N N 16 
A1H0N C7 H7  SING N N 17 
A1H0N C8 H8  SING N N 18 
A1H0N N1 H9  SING N N 19 
A1H0N N1 H10 SING N N 20 
# 
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 
A1H0N InChI            InChI                1.06  "InChI=1S/C8H10BrN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/t6-/m1/s1" 
A1H0N InChIKey         InChI                1.06  SOZMSEPDYJGBEK-ZCFIWIBFSA-N                                          
A1H0N SMILES_CANONICAL CACTVS               3.385 "C[C@@H](N)c1ccc(Br)cc1"                                             
A1H0N SMILES           CACTVS               3.385 "C[CH](N)c1ccc(Br)cc1"                                               
A1H0N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](c1ccc(cc1)Br)N"                                              
A1H0N SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1ccc(cc1)Br)N"                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1H0N 
_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        "(1~{R})-1-(4-bromophenyl)ethanamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H0N "Create component" 2023-12-15 PDBE 
A1H0N "Initial release"  2024-06-19 RCSB 
# 
