data_A1H0J
# 
_chem_comp.id                                    A1H0J 
_chem_comp.name                                  "(1~{R})-1-(4-iodophenyl)ethanamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 I 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                        247.076 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H0J 
_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        8RFD 
_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 
A1H0J C1  C1  C 0 1 N N N N N N 19.840 -27.577 12.499 -4.631 -0.359 1.245  C1  A1H0J 1  
A1H0J C2  C2  C 0 1 N N R N N N 18.535 -28.339 12.675 -4.078 -0.296 -0.180 C2  A1H0J 2  
A1H0J C3  C3  C 0 1 Y N N N N N 17.415 -27.481 13.219 -2.574 -0.215 -0.132 C3  A1H0J 3  
A1H0J C4  C4  C 0 1 Y N N N N N 17.676 -26.476 14.135 -1.814 -1.350 -0.344 C4  A1H0J 4  
A1H0J C5  C5  C 0 1 Y N N N N N 16.655 -25.685 14.636 -0.434 -1.276 -0.299 C5  A1H0J 5  
A1H0J C6  C6  C 0 1 Y N N N N N 15.359 -25.903 14.211 0.186  -0.067 -0.043 C6  A1H0J 6  
A1H0J C7  C7  C 0 1 Y N N N N N 15.076 -26.899 13.296 -0.575 1.069  0.169  C7  A1H0J 7  
A1H0J C8  C8  C 0 1 Y N N N N N 16.109 -27.681 12.804 -1.955 0.995  0.119  C8  A1H0J 8  
A1H0J I1  I1  I 0 1 N N N N N N 13.805 -24.709 14.961 2.276  0.046  0.026  I1  A1H0J 9  
A1H0J N1  N1  N 0 1 N N N N N N 18.759 -29.534 13.544 -4.611 0.892  -0.861 N1  A1H0J 10 
A1H0J H1  H1  H 0 1 N N N N N N 20.610 -28.255 12.102 -4.333 0.537  1.790  H1  A1H0J 11 
A1H0J H2  H2  H 0 1 N N N N N N 19.687 -26.745 11.796 -5.719 -0.417 1.210  H2  A1H0J 12 
A1H0J H3  H3  H 0 1 N N N N N N 20.167 -27.180 13.471 -4.236 -1.240 1.750  H3  A1H0J 13 
A1H0J H4  H4  H 0 1 N N N N N N 18.226 -28.698 11.682 -4.376 -1.191 -0.726 H4  A1H0J 14 
A1H0J H5  H5  H 0 1 N N N N N N 18.691 -26.306 14.464 -2.297 -2.294 -0.545 H5  A1H0J 15 
A1H0J H6  H6  H 0 1 N N N N N N 16.870 -24.906 15.352 0.160  -2.163 -0.465 H6  A1H0J 16 
A1H0J H7  H7  H 0 1 N N N N N N 14.061 -27.066 12.968 -0.092 2.013  0.370  H7  A1H0J 17 
A1H0J H8  H8  H 0 1 N N N N N N 15.892 -28.458 12.086 -2.549 1.882  0.281  H8  A1H0J 18 
A1H0J H9  H9  H 0 1 N N N N N N 17.899 -30.031 13.656 -5.618 0.861  -0.906 H9  A1H0J 19 
A1H0J H10 H10 H 0 1 N N N N N N 19.437 -30.133 13.118 -4.294 1.738  -0.411 H10 A1H0J 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 
A1H0J C1 C2  SING N N 1  
A1H0J C2 C3  SING N N 2  
A1H0J C2 N1  SING N N 3  
A1H0J C8 C3  DOUB Y N 4  
A1H0J C8 C7  SING Y N 5  
A1H0J C3 C4  SING Y N 6  
A1H0J C7 C6  DOUB Y N 7  
A1H0J C4 C5  DOUB Y N 8  
A1H0J C6 C5  SING Y N 9  
A1H0J C6 I1  SING N N 10 
A1H0J C1 H1  SING N N 11 
A1H0J C1 H2  SING N N 12 
A1H0J C1 H3  SING N N 13 
A1H0J C2 H4  SING N N 14 
A1H0J C4 H5  SING N N 15 
A1H0J C5 H6  SING N N 16 
A1H0J C7 H7  SING N N 17 
A1H0J C8 H8  SING N N 18 
A1H0J N1 H9  SING N N 19 
A1H0J 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 
A1H0J InChI            InChI                1.06  "InChI=1S/C8H10IN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/t6-/m1/s1" 
A1H0J InChIKey         InChI                1.06  HLCLTOJXMUXWQW-ZCFIWIBFSA-N                                         
A1H0J SMILES_CANONICAL CACTVS               3.385 "C[C@@H](N)c1ccc(I)cc1"                                             
A1H0J SMILES           CACTVS               3.385 "C[CH](N)c1ccc(I)cc1"                                               
A1H0J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](c1ccc(cc1)I)N"                                              
A1H0J SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1ccc(cc1)I)N"                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1H0J 
_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-iodophenyl)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 
A1H0J "Create component" 2023-12-15 PDBE 
A1H0J "Initial release"  2024-06-19 RCSB 
# 
