data_A1H7R
# 
_chem_comp.id                                    A1H7R 
_chem_comp.name                                  "(2S)-1-(4-bromophenyl)propan-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H12 Br N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N,N'-(9-{[4-(dimethylamino)phenyl]amino}acridine-3,6-diyl)bis(3-pyrrolidin-1-ylpropanamide)" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-05 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        214.102 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H7R 
_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        9EWL 
_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 
A1H7R C3  C1  C  0 1 Y N N N N N -76.132 16.499 46.493 0.539  1.282  -0.156 C3  A1H7R 1  
A1H7R C4  C2  C  0 1 Y N N N N N -76.183 15.349 45.722 -0.822 1.404  0.052  C4  A1H7R 2  
A1H7R C2  C3  C  0 1 Y N N N N N -75.927 17.712 45.872 1.176  0.085  0.120  C2  A1H7R 3  
A1H7R C6  C4  C  0 1 N N N N N N -76.325 14.177 43.491 -3.030 0.467  0.768  C6  A1H7R 4  
A1H7R C10 C5  C  0 1 Y N N N N N -75.821 16.637 43.748 -0.909 -0.862 0.822  C10 A1H7R 5  
A1H7R C5  C6  C  0 1 Y N N N N N -76.032 15.398 44.340 -1.546 0.333  0.541  C5  A1H7R 6  
A1H7R C8  C7  C  0 1 N N N N N N -75.759 13.258 41.186 -5.276 0.318  -0.317 C8  A1H7R 7  
A1H7R C11 C8  C  0 1 Y N N N N N -75.768 17.796 44.507 0.450  -0.988 0.605  C11 A1H7R 8  
A1H7R BR1 BR1 BR 0 0 N N N N N N -76.021 19.312 46.891 3.037  -0.083 -0.164 BR1 A1H7R 9  
A1H7R C7  C9  C  0 1 N N S N N N -75.225 13.789 42.509 -3.779 0.064  -0.504 C7  A1H7R 10 
A1H7R N9  N1  N  0 1 N N N N N N -74.374 12.730 43.145 -3.554 -1.363 -0.773 N9  A1H7R 11 
A1H7R H3  H1  H  0 1 N N N N N N -76.251 16.446 47.565 1.104  2.119  -0.538 H3  A1H7R 12 
A1H7R H4  H2  H  0 1 N N N N N N -76.343 14.396 46.203 -1.320 2.337  -0.167 H4  A1H7R 13 
A1H7R H6B H3  H  0 1 N N N N N N -76.494 13.325 44.167 -3.332 -0.183 1.589  H6B A1H7R 14 
A1H7R H6A H4  H  0 1 N N N N N N -77.241 14.375 42.915 -3.267 1.501  1.016  H6A A1H7R 15 
A1H7R H10 H5  H  0 1 N N N N N N -75.696 16.698 42.677 -1.476 -1.700 1.200  H10 A1H7R 16 
A1H7R H8B H6  H  0 1 N N N N N N -74.917 12.998 40.528 -5.442 1.376  -0.118 H8B A1H7R 17 
A1H7R H8C H7  H  0 1 N N N N N N -76.370 12.362 41.370 -5.809 0.030  -1.223 H8C A1H7R 18 
A1H7R H8A H8  H  0 1 N N N N N N -76.377 14.030 40.704 -5.642 -0.273 0.523  H8A A1H7R 19 
A1H7R H11 H9  H  0 1 N N N N N N -75.604 18.753 44.033 0.947  -1.921 0.823  H11 A1H7R 20 
A1H7R H7  H10 H  0 1 N N N N N N -74.604 14.674 42.309 -3.412 0.654  -1.344 H7  A1H7R 21 
A1H7R H9C H11 H  0 1 N N N N N N -73.646 12.463 42.514 -2.580 -1.546 -0.964 H9C A1H7R 22 
A1H7R H9B H12 H  0 1 N N N N N N -73.970 13.088 43.987 -3.885 -1.932 -0.009 H9B A1H7R 23 
# 
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 
A1H7R BR1 C2  SING N N 1  
A1H7R C2  C3  DOUB Y N 2  
A1H7R C3  C4  SING Y N 3  
A1H7R C4  C5  DOUB Y N 4  
A1H7R C5  C6  SING N N 5  
A1H7R C6  C7  SING N N 6  
A1H7R C7  C8  SING N N 7  
A1H7R C7  N9  SING N N 8  
A1H7R C5  C10 SING Y N 9  
A1H7R C10 C11 DOUB Y N 10 
A1H7R C11 C2  SING Y N 11 
A1H7R C3  H3  SING N N 12 
A1H7R C4  H4  SING N N 13 
A1H7R C6  H6B SING N N 14 
A1H7R C6  H6A SING N N 15 
A1H7R C10 H10 SING N N 16 
A1H7R C8  H8B SING N N 17 
A1H7R C8  H8C SING N N 18 
A1H7R C8  H8A SING N N 19 
A1H7R C11 H11 SING N N 20 
A1H7R C7  H7  SING N N 21 
A1H7R N9  H9C SING N N 22 
A1H7R N9  H9B SING N N 23 
# 
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 
A1H7R InChI            InChI                1.06  "InChI=1S/C9H12BrN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3" 
A1H7R InChIKey         InChI                1.06  SMNXUMMCCOZPPN-UHFFFAOYSA-N                                       
A1H7R SMILES_CANONICAL CACTVS               3.385 "C[C@H](N)Cc1ccc(Br)cc1"                                          
A1H7R SMILES           CACTVS               3.385 "C[CH](N)Cc1ccc(Br)cc1"                                           
A1H7R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](Cc1ccc(cc1)Br)N"                                         
A1H7R SMILES           "OpenEye OEToolkits" 2.0.7 "CC(Cc1ccc(cc1)Br)N"                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1H7R 
_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~{S})-1-(4-bromophenyl)propan-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H7R "Create component" 2024-04-05 PDBE 
A1H7R "Initial release"  2025-03-26 RCSB 
# 
