data_A1JFU
# 
_chem_comp.id                                    A1JFU 
_chem_comp.name                                  "2-[3,5-bis(fluoranyl)phenoxy]-2-methyl-propan-1-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 F2 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-05 
_chem_comp.pdbx_modified_date                    2025-10-24 
_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                        201.213 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JFU 
_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        9RFX 
_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 
A1JFU C4  C1  C 0 1 N N N N N N 21.892 -0.155 60.959 2.211  0.653  0.918  C4  A1JFU 1  
A1JFU C7  C2  C 0 1 Y N N N N N 25.391 0.882  60.574 -0.074 -0.563 -0.258 C7  A1JFU 2  
A1JFU C8  C3  C 0 1 Y N N N N N 26.427 0.049  60.183 -1.163 -1.418 -0.173 C8  A1JFU 3  
A1JFU C1  C4  C 0 1 N N N N N N 23.122 0.322  58.797 2.149  0.821  -1.574 C1  A1JFU 4  
A1JFU C2  C5  C 0 1 N N N N N N 23.206 -0.282 60.200 2.261  -0.141 -0.390 C2  A1JFU 5  
A1JFU C3  C6  C 0 1 N N N N N N 23.705 -1.701 60.166 3.586  -0.901 -0.474 C3  A1JFU 6  
A1JFU N5  N1  N 0 1 N N N N N N 21.683 1.201  61.531 2.322  -0.270 2.055  N5  A1JFU 7  
A1JFU O6  O1  O 0 1 N N N N N N 24.187 0.371  61.079 1.176  -1.069 -0.425 O6  A1JFU 8  
A1JFU C9  C7  C 0 1 Y N N N N N 27.584 0.641  59.739 -2.436 -0.902 -0.003 C9  A1JFU 9  
A1JFU F10 F1  F 0 1 N N N N N N 28.595 -0.176 59.315 -3.497 -1.734 0.080  F10 A1JFU 10 
A1JFU C11 C8  C 0 1 Y N N N N N 27.762 1.980  59.666 -2.622 0.468  0.083  C11 A1JFU 11 
A1JFU C12 C9  C 0 1 Y N N N N N 26.698 2.753  60.060 -1.536 1.322  -0.002 C12 A1JFU 12 
A1JFU F13 F2  F 0 1 N N N N N N 26.794 4.092  59.900 -1.719 2.658  0.083  F13 A1JFU 13 
A1JFU C14 C10 C 0 1 Y N N N N N 25.519 2.256  60.516 -0.263 0.808  -0.178 C14 A1JFU 14 
A1JFU H1  H1  H 0 1 N N N N N N 21.065 -0.376 60.268 3.038  1.362  0.944  H1  A1JFU 15 
A1JFU H2  H2  H 0 1 N N N N N N 21.889 -0.887 61.780 1.267  1.193  0.979  H2  A1JFU 16 
A1JFU H3  H3  H 0 1 N N N N N N 26.328 -1.026 60.226 -1.018 -2.486 -0.240 H3  A1JFU 17 
A1JFU H4  H4  H 0 1 N N N N N N 22.754 1.357  58.864 3.022  1.473  -1.598 H4  A1JFU 18 
A1JFU H5  H5  H 0 1 N N N N N N 24.120 0.317  58.335 2.097  0.250  -2.502 H5  A1JFU 19 
A1JFU H6  H6  H 0 1 N N N N N N 22.431 -0.273 58.182 1.248  1.425  -1.468 H6  A1JFU 20 
A1JFU H7  H7  H 0 1 N N N N N N 23.751 -2.099 61.191 4.415  -0.203 -0.358 H7  A1JFU 21 
A1JFU H8  H8  H 0 1 N N N N N N 23.020 -2.316 59.565 3.627  -1.649 0.318  H8  A1JFU 22 
A1JFU H9  H9  H 0 1 N N N N N N 24.709 -1.726 59.718 3.660  -1.395 -1.443 H9  A1JFU 23 
A1JFU H10 H10 H 0 1 N N N N N N 20.809 1.228  62.016 2.292  0.230  2.931  H10 A1JFU 24 
A1JFU H11 H11 H 0 1 N N N N N N 22.424 1.412  62.168 1.604  -0.978 2.018  H11 A1JFU 25 
A1JFU H13 H13 H 0 1 N N N N N N 28.687 2.415  59.318 -3.616 0.870  0.217  H13 A1JFU 26 
A1JFU H14 H14 H 0 1 N N N N N N 24.714 2.909  60.821 0.584  1.475  -0.244 H14 A1JFU 27 
# 
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 
A1JFU C1  C2  SING N N 1  
A1JFU F10 C9  SING N N 2  
A1JFU C11 C9  DOUB Y N 3  
A1JFU C11 C12 SING Y N 4  
A1JFU C9  C8  SING Y N 5  
A1JFU F13 C12 SING N N 6  
A1JFU C12 C14 DOUB Y N 7  
A1JFU C3  C2  SING N N 8  
A1JFU C8  C7  DOUB Y N 9  
A1JFU C2  C4  SING N N 10 
A1JFU C2  O6  SING N N 11 
A1JFU C14 C7  SING Y N 12 
A1JFU C7  O6  SING N N 13 
A1JFU C4  N5  SING N N 14 
A1JFU C4  H1  SING N N 15 
A1JFU C4  H2  SING N N 16 
A1JFU C8  H3  SING N N 17 
A1JFU C1  H4  SING N N 18 
A1JFU C1  H5  SING N N 19 
A1JFU C1  H6  SING N N 20 
A1JFU C3  H7  SING N N 21 
A1JFU C3  H8  SING N N 22 
A1JFU C3  H9  SING N N 23 
A1JFU N5  H10 SING N N 24 
A1JFU N5  H11 SING N N 25 
A1JFU C11 H13 SING N N 26 
A1JFU C14 H14 SING N N 27 
# 
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 
A1JFU InChI            InChI                1.06  "InChI=1S/C10H13F2NO/c1-10(2,6-13)14-9-4-7(11)3-8(12)5-9/h3-5H,6,13H2,1-2H3" 
A1JFU InChIKey         InChI                1.06  JZJWBJNYSITKQL-UHFFFAOYSA-N                                                  
A1JFU SMILES_CANONICAL CACTVS               3.385 "CC(C)(CN)Oc1cc(F)cc(F)c1"                                                   
A1JFU SMILES           CACTVS               3.385 "CC(C)(CN)Oc1cc(F)cc(F)c1"                                                   
A1JFU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(CN)Oc1cc(cc(c1)F)F"                                                   
A1JFU SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(CN)Oc1cc(cc(c1)F)F"                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1JFU 
_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-[3,5-bis(fluoranyl)phenoxy]-2-methyl-propan-1-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 
A1JFU "Create component" 2025-06-05 PDBE 
A1JFU "Initial release"  2025-10-29 RCSB 
# 
