data_A1CGT
# 
_chem_comp.id                                    A1CGT 
_chem_comp.name                                  "3-fluoro-N-{(1R)-1-[(3P)-3-(1H-imidazol-1-yl)phenyl]ethyl}propan-1-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 F N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-13 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        247.311 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CGT 
_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        7IFL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1CGT N3  N1  N 0 1 N N N N N N 20.704 -0.329 59.294 2.349  0.414  -0.214 N3  A1CGT 1  
A1CGT C4  C1  C 0 1 N N N N N N 21.493 -0.743 58.096 3.446  -0.553 -0.351 C4  A1CGT 2  
A1CGT C5  C2  C 0 1 N N N N N N 20.536 -1.445 57.150 4.633  -0.103 0.502  C5  A1CGT 3  
A1CGT C6  C3  C 0 1 N N N N N N 21.190 -1.950 55.899 5.775  -1.111 0.360  C6  A1CGT 4  
A1CGT C8  C4  C 0 1 Y N N N N N 22.268 1.378  60.234 -0.063 0.609  -0.433 C8  A1CGT 5  
A1CGT C10 C5  C 0 1 Y N N N N N 22.360 3.743  59.768 -1.196 2.450  0.601  C10 A1CGT 6  
A1CGT C15 C6  C 0 1 Y N N N N N 27.867 1.671  59.890 -5.620 -0.966 0.566  C15 A1CGT 7  
A1CGT C17 C7  C 0 1 Y N N N N N 26.660 3.249  59.115 -3.726 -1.613 -0.245 C17 A1CGT 8  
A1CGT C1  C8  C 0 1 N N N N N N 20.538 0.231  61.664 1.368  0.518  -2.456 C1  A1CGT 9  
A1CGT C2  C9  C 0 1 N N R N N N 21.500 0.109  60.500 1.190  0.014  -1.022 C2  A1CGT 10 
A1CGT F7  F1  F 0 1 N N N N N N 22.535 -2.134 56.123 6.861  -0.699 1.141  F7  A1CGT 11 
A1CGT C9  C10 C 0 1 Y N N N N N 21.630 2.602  60.066 -0.048 1.900  0.060  C9  A1CGT 12 
A1CGT C11 C11 C 0 1 Y N N N N N 23.740 3.677  59.634 -2.360 1.709  0.652  C11 A1CGT 13 
A1CGT C12 C12 C 0 1 Y N N N N N 24.388 2.457  59.802 -2.380 0.414  0.153  C12 A1CGT 14 
A1CGT N13 N2  N 0 1 Y N N N N N 25.811 2.365  59.707 -3.561 -0.341 0.203  N13 A1CGT 15 
A1CGT C14 C13 C 0 1 Y N N N N N 26.598 1.348  60.204 -4.764 0.062  0.722  C14 A1CGT 16 
A1CGT N16 N3  N 0 1 Y N N N N N 27.914 2.861  59.207 -4.961 -1.973 -0.026 N16 A1CGT 17 
A1CGT C18 C14 C 0 1 Y N N N N N 23.648 1.318  60.099 -1.226 -0.135 -0.390 C18 A1CGT 18 
A1CGT H1  H1  H 0 1 N N N N N N 20.116 0.434  59.023 2.092  0.534  0.754  H1  A1CGT 19 
A1CGT H3  H3  H 0 1 N N N N N N 22.299 -1.429 58.394 3.109  -1.534 -0.016 H3  A1CGT 20 
A1CGT H4  H4  H 0 1 N N N N N N 21.927 0.141  57.606 3.751  -0.611 -1.396 H4  A1CGT 21 
A1CGT H5  H5  H 0 1 N N N N N N 19.745 -0.736 56.866 4.970  0.878  0.168  H5  A1CGT 22 
A1CGT H6  H6  H 0 1 N N N N N N 20.090 -2.300 57.678 4.328  -0.045 1.547  H6  A1CGT 23 
A1CGT H7  H7  H 0 1 N N N N N N 21.050 -1.216 55.091 5.438  -2.092 0.695  H7  A1CGT 24 
A1CGT H8  H8  H 0 1 N N N N N N 20.733 -2.907 55.608 6.081  -1.169 -0.685 H8  A1CGT 25 
A1CGT H9  H9  H 0 1 N N N N N N 21.852 4.687  59.640 -1.182 3.459  0.985  H9  A1CGT 26 
A1CGT H10 H10 H 0 1 N N N N N N 28.731 1.074  60.142 -6.656 -0.979 0.869  H10 A1CGT 27 
A1CGT H11 H11 H 0 1 N N N N N N 26.343 4.159  58.628 -2.964 -2.221 -0.710 H11 A1CGT 28 
A1CGT H12 H12 H 0 1 N N N N N N 21.087 0.550  62.562 2.274  0.087  -2.882 H12 A1CGT 29 
A1CGT H13 H13 H 0 1 N N N N N N 19.765 0.975  61.424 0.508  0.220  -3.055 H13 A1CGT 30 
A1CGT H14 H14 H 0 1 N N N N N N 20.063 -0.744 61.851 1.450  1.605  -2.451 H14 A1CGT 31 
A1CGT H15 H15 H 0 1 N N N N N N 22.223 -0.685 60.738 1.108  -1.073 -1.027 H15 A1CGT 32 
A1CGT H16 H16 H 0 1 N N N N N N 20.557 2.665  60.168 0.861  2.481  0.022  H16 A1CGT 33 
A1CGT H17 H17 H 0 1 N N N N N N 24.307 4.566  59.401 -3.256 2.138  1.076  H17 A1CGT 34 
A1CGT H18 H18 H 0 1 N N N N N N 26.264 0.470  60.737 -4.983 1.020  1.170  H18 A1CGT 35 
A1CGT H19 H19 H 0 1 N N N N N N 24.154 0.373  60.227 -1.238 -1.143 -0.779 H19 A1CGT 36 
# 
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 
A1CGT C6  F7  SING N N 1  
A1CGT C6  C5  SING N N 2  
A1CGT C5  C4  SING N N 3  
A1CGT C4  N3  SING N N 4  
A1CGT C17 N16 DOUB Y N 5  
A1CGT C17 N13 SING Y N 6  
A1CGT N16 C15 SING Y N 7  
A1CGT N3  C2  SING N N 8  
A1CGT C11 C10 DOUB Y N 9  
A1CGT C11 C12 SING Y N 10 
A1CGT N13 C12 SING N N 11 
A1CGT N13 C14 SING Y N 12 
A1CGT C10 C9  SING Y N 13 
A1CGT C12 C18 DOUB Y N 14 
A1CGT C15 C14 DOUB Y N 15 
A1CGT C9  C8  DOUB Y N 16 
A1CGT C18 C8  SING Y N 17 
A1CGT C8  C2  SING N N 18 
A1CGT C2  C1  SING N N 19 
A1CGT N3  H1  SING N N 20 
A1CGT C4  H3  SING N N 21 
A1CGT C4  H4  SING N N 22 
A1CGT C5  H5  SING N N 23 
A1CGT C5  H6  SING N N 24 
A1CGT C6  H7  SING N N 25 
A1CGT C6  H8  SING N N 26 
A1CGT C10 H9  SING N N 27 
A1CGT C15 H10 SING N N 28 
A1CGT C17 H11 SING N N 29 
A1CGT C1  H12 SING N N 30 
A1CGT C1  H13 SING N N 31 
A1CGT C1  H14 SING N N 32 
A1CGT C2  H15 SING N N 33 
A1CGT C9  H16 SING N N 34 
A1CGT C11 H17 SING N N 35 
A1CGT C14 H18 SING N N 36 
A1CGT C18 H19 SING N N 37 
# 
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 
A1CGT SMILES           ACDLabs              14.52   "CC(NCCCF)c1cccc(c1)n1ccnc1"                                                                                    
A1CGT InChI            InChI                1.06    "InChI=1S/C14H18FN3/c1-12(17-7-3-6-15)13-4-2-5-14(10-13)18-9-8-16-11-18/h2,4-5,8-12,17H,3,6-7H2,1H3/t12-/m1/s1" 
A1CGT InChIKey         InChI                1.06    FEBIPSXCUUTCKH-GFCCVEGCSA-N                                                                                     
A1CGT SMILES_CANONICAL CACTVS               3.385   "C[C@@H](NCCCF)c1cccc(c1)n2ccnc2"                                                                               
A1CGT SMILES           CACTVS               3.385   "C[CH](NCCCF)c1cccc(c1)n2ccnc2"                                                                                 
A1CGT SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H](c1cccc(c1)n2ccnc2)NCCCF"                                                                                
A1CGT SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(c1cccc(c1)n2ccnc2)NCCCF"                                                                                    
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1CGT "SYSTEMATIC NAME" ACDLabs              14.52   "3-fluoro-N-{(1R)-1-[(3P)-3-(1H-imidazol-1-yl)phenyl]ethyl}propan-1-amine" 
A1CGT "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-fluoranyl-~{N}-[(1~{R})-1-(3-imidazol-1-ylphenyl)ethyl]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 
A1CGT "Create component" 2025-06-13 RCSB 
A1CGT "Initial release"  2025-11-05 RCSB 
# 
