data_A1JH7
# 
_chem_comp.id                                    A1JH7 
_chem_comp.name                                  "(1~{S})-1-[4-(cyclopropylmethoxy)-3-fluoranyl-phenyl]ethanamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H16 F N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-25 
_chem_comp.pdbx_modified_date                    2025-10-10 
_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                        209.260 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JH7 
_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        9RQB 
_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 
A1JH7 C10  C1  C 0 1 N N N N N N 15.718 26.175 22.272 -4.034 -0.135 0.193  C10  A1JH7 1  
A1JH7 C11  C2  C 0 1 N N N N N N 16.347 25.169 21.356 -5.092 -1.231 0.336  C11  A1JH7 2  
A1JH7 C9   C3  C 0 1 N N N N N N 16.509 26.681 23.455 -2.567 -0.568 0.165  C9   A1JH7 3  
A1JH7 C15  C4  C 0 1 Y N N N N N 13.563 30.470 23.856 1.853  1.240  0.071  C15  A1JH7 4  
A1JH7 C12  C5  C 0 1 N N N N N N 16.146 26.577 20.891 -4.907 -0.516 -1.004 C12  A1JH7 5  
A1JH7 C13  C6  C 0 1 Y N N N N N 14.750 29.867 23.531 0.488  1.458  0.098  C13  A1JH7 6  
A1JH7 C2   C7  C 0 1 N N S N N N 11.244 30.334 24.877 3.836  -0.287 0.030  C2   A1JH7 7  
A1JH7 C4   C8  C 0 1 Y N N N N N 12.597 29.743 24.546 2.348  -0.051 0.065  C4   A1JH7 8  
A1JH7 C5   C9  C 0 1 Y N N N N N 12.871 28.425 24.880 1.480  -1.127 0.091  C5   A1JH7 9  
A1JH7 C7   C10 C 0 1 Y N N N N N 15.034 28.552 23.861 -0.386 0.378  0.119  C7   A1JH7 10 
A1JH7 C1   C11 C 0 1 N N N N N N 10.628 31.148 23.750 4.266  -0.620 -1.400 C1   A1JH7 11 
A1JH7 C6   C12 C 0 1 Y N N N N N 14.073 27.830 24.542 0.114  -0.915 0.124  C6   A1JH7 12 
A1JH7 F14  F1  F 0 1 N N N N N N 15.717 30.592 22.931 0.004  2.720  0.105  F14  A1JH7 13 
A1JH7 N3   N1  N 0 1 N N N N N N 11.311 31.188 26.108 4.175  -1.407 0.918  N3   A1JH7 14 
A1JH7 O8   O1  O 0 1 N N N N N N 16.291 28.095 23.557 -1.729 0.589  0.145  O8   A1JH7 15 
A1JH7 H10  H1  H 0 1 N N N N N N 14.634 26.072 22.430 -4.233 0.822  0.676  H10  A1JH7 16 
A1JH7 H11B H2  H 0 0 N N N N N N 17.362 24.798 21.561 -4.742 -2.261 0.409  H11B A1JH7 17 
A1JH7 H11A H3  H 0 0 N N N N N N 15.739 24.357 20.930 -5.986 -0.996 0.913  H11A A1JH7 18 
A1JH7 H9A  H4  H 0 1 N N N N N N 17.579 26.478 23.304 -2.346 -1.161 1.053  H9A  A1JH7 19 
A1JH7 H9B  H5  H 0 1 N N N N N N 16.167 26.183 24.374 -2.382 -1.166 -0.727 H9B  A1JH7 20 
A1JH7 H15  H6  H 0 1 N N N N N N 13.379 31.498 23.580 2.533  2.079  0.051  H15  A1JH7 21 
A1JH7 H12A H7  H 0 0 N N N N N N 17.013 27.240 20.755 -5.680 0.189  -1.309 H12A A1JH7 22 
A1JH7 H12B H8  H 0 0 N N N N N N 15.390 26.800 20.124 -4.436 -1.076 -1.812 H12B A1JH7 23 
A1JH7 H2   H9  H 0 1 N N N N N N 10.562 29.498 25.089 4.354  0.612  0.365  H2   A1JH7 24 
A1JH7 H5   H10 H 0 1 N N N N N N 12.130 27.851 25.416 1.869  -2.134 0.086  H5   A1JH7 25 
A1JH7 H1A  H11 H 0 1 N N N N N N 10.573 30.532 22.840 5.342  -0.790 -1.425 H1A  A1JH7 26 
A1JH7 H1B  H12 H 0 1 N N N N N N 9.615  31.466 24.039 3.748  -1.519 -1.735 H1B  A1JH7 27 
A1JH7 H1C  H13 H 0 1 N N N N N N 11.250 32.034 23.556 4.014  0.211  -2.058 H1C  A1JH7 28 
A1JH7 H6   H14 H 0 1 N N N N N N 14.260 26.801 24.810 -0.563 -1.756 0.144  H6   A1JH7 29 
A1JH7 H3B  H15 H 0 1 N N N N N N 11.715 30.663 26.857 3.658  -2.237 0.667  H3B  A1JH7 30 
A1JH7 H3A  H16 H 0 1 N N N N N N 11.874 31.994 25.924 5.168  -1.585 0.912  H3A  A1JH7 31 
# 
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 
A1JH7 C1  C2   SING N N 1  
A1JH7 C2  N3   SING N N 2  
A1JH7 C2  C4   SING N N 3  
A1JH7 C4  C5   DOUB Y N 4  
A1JH7 C5  C6   SING Y N 5  
A1JH7 C6  C7   DOUB Y N 6  
A1JH7 C7  O8   SING N N 7  
A1JH7 O8  C9   SING N N 8  
A1JH7 C9  C10  SING N N 9  
A1JH7 C10 C11  SING N N 10 
A1JH7 C11 C12  SING N N 11 
A1JH7 C7  C13  SING Y N 12 
A1JH7 C13 F14  SING N N 13 
A1JH7 C13 C15  DOUB Y N 14 
A1JH7 C15 C4   SING Y N 15 
A1JH7 C12 C10  SING N N 16 
A1JH7 C10 H10  SING N N 17 
A1JH7 C11 H11B SING N N 18 
A1JH7 C11 H11A SING N N 19 
A1JH7 C9  H9A  SING N N 20 
A1JH7 C9  H9B  SING N N 21 
A1JH7 C15 H15  SING N N 22 
A1JH7 C12 H12A SING N N 23 
A1JH7 C12 H12B SING N N 24 
A1JH7 C2  H2   SING N N 25 
A1JH7 C5  H5   SING N N 26 
A1JH7 C1  H1A  SING N N 27 
A1JH7 C1  H1B  SING N N 28 
A1JH7 C1  H1C  SING N N 29 
A1JH7 C6  H6   SING N N 30 
A1JH7 N3  H3B  SING N N 31 
A1JH7 N3  H3A  SING N N 32 
# 
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 
A1JH7 InChI            InChI                1.06  "InChI=1S/C12H16FNO/c1-8(14)10-4-5-12(11(13)6-10)15-7-9-2-3-9/h4-6,8-9H,2-3,7,14H2,1H3/t8-/m0/s1" 
A1JH7 InChIKey         InChI                1.06  CCNWTEVVKOBOCR-QMMMGPOBSA-N                                                                       
A1JH7 SMILES_CANONICAL CACTVS               3.385 "C[C@H](N)c1ccc(OCC2CC2)c(F)c1"                                                                   
A1JH7 SMILES           CACTVS               3.385 "C[CH](N)c1ccc(OCC2CC2)c(F)c1"                                                                    
A1JH7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1ccc(c(c1)F)OCC2CC2)N"                                                                  
A1JH7 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1ccc(c(c1)F)OCC2CC2)N"                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1JH7 
_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~{S})-1-[4-(cyclopropylmethoxy)-3-fluoranyl-phenyl]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 
A1JH7 "Create component" 2025-06-25 PDBE 
A1JH7 "Initial release"  2025-10-15 RCSB 
# 
