data_A1BC2
# 
_chem_comp.id                                    A1BC2 
_chem_comp.name                                  "2-(5-fluoro-1H-indol-3-yl)ethan-1-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H11 F N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-10 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        178.206 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BC2 
_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        7HJN 
_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 
A1BC2 N2  N1  N 0 1 N N N N N N -3.501 8.898  19.205 4.121  1.612  0.285  N2  A1BC2 1  
A1BC2 C3  C1  C 0 1 Y N N N N N -3.816 8.841  22.414 1.199  -0.684 -0.364 C3  A1BC2 2  
A1BC2 C6  C2  C 0 1 Y N N N N N -1.714 6.565  24.372 -2.303 -1.272 0.329  C6  A1BC2 3  
A1BC2 C9  C3  C 0 1 Y N N N N N -3.293 6.265  22.071 -0.814 1.012  -0.256 C9  A1BC2 4  
A1BC2 C1  C4  C 0 1 N N N N N N -4.648 8.478  20.022 2.960  0.769  0.602  C1  A1BC2 5  
A1BC2 C10 C5  C 0 1 Y N N N N N -3.237 7.543  22.674 -0.184 -0.233 -0.188 C10 A1BC2 6  
A1BC2 C2  C6  C 0 1 N N N N N N -4.743 9.287  21.322 2.389  0.180  -0.690 C2  A1BC2 7  
A1BC2 C4  C7  C 0 1 Y N N N N N -3.349 9.666  23.404 1.205  -2.013 -0.175 C4  A1BC2 8  
A1BC2 C5  C8  C 0 1 Y N N N N N -2.425 7.649  23.841 -0.935 -1.385 0.108  C5  A1BC2 9  
A1BC2 C7  C9  C 0 1 Y N N N N N -1.795 5.312  23.746 -2.911 -0.038 0.258  C7  A1BC2 10 
A1BC2 C8  C10 C 0 1 Y N N N N N -2.584 5.176  22.602 -2.171 1.102  -0.033 C8  A1BC2 11 
A1BC2 F1  F1  F 0 1 N N N N N N -2.647 3.974  22.007 -2.784 2.303  -0.098 F1  A1BC2 12 
A1BC2 N1  N2  N 0 1 Y N N N N N -2.522 8.955  24.249 -0.060 -2.450 0.108  N1  A1BC2 13 
A1BC2 H12 H1  H 0 1 N N N N N N -3.470 8.352  18.368 4.516  2.013  1.122  H12 A1BC2 14 
A1BC2 H11 H2  H 0 1 N N N N N N -3.597 9.865  18.968 4.815  1.092  -0.230 H11 A1BC2 15 
A1BC2 H8  H4  H 0 1 N N N N N N -1.108 6.693  25.257 -2.888 -2.151 0.556  H8  A1BC2 16 
A1BC2 H10 H5  H 0 1 N N N N N N -3.893 6.124  21.184 -0.241 1.899  -0.482 H10 A1BC2 17 
A1BC2 H3  H6  H 0 1 N N N N N N -5.571 8.624  19.442 3.269  -0.040 1.265  H3  A1BC2 18 
A1BC2 H2  H7  H 0 1 N N N N N N -4.537 7.413  20.272 2.197  1.372  1.095  H2  A1BC2 19 
A1BC2 H4  H8  H 0 1 N N N N N N -4.515 10.337 21.088 3.152  -0.422 -1.183 H4  A1BC2 20 
A1BC2 H5  H9  H 0 1 N N N N N N -5.774 9.211  21.697 2.080  0.989  -1.352 H5  A1BC2 21 
A1BC2 H6  H10 H 0 1 N N N N N N -3.592 10.713 23.507 2.079  -2.644 -0.238 H6  A1BC2 22 
A1BC2 H9  H11 H 0 1 N N N N N N -1.255 4.465  24.143 -3.974 0.044  0.431  H9  A1BC2 23 
A1BC2 H7  H12 H 0 1 N N N N N N -2.058 9.338  25.048 -0.306 -3.372 0.282  H7  A1BC2 24 
# 
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 
A1BC2 N2  C1  SING N N 1  
A1BC2 C1  C2  SING N N 2  
A1BC2 C2  C3  SING N N 3  
A1BC2 F1  C8  SING N N 4  
A1BC2 C9  C8  DOUB Y N 5  
A1BC2 C9  C10 SING Y N 6  
A1BC2 C3  C10 SING Y N 7  
A1BC2 C3  C4  DOUB Y N 8  
A1BC2 C8  C7  SING Y N 9  
A1BC2 C10 C5  DOUB Y N 10 
A1BC2 C4  N1  SING Y N 11 
A1BC2 C7  C6  DOUB Y N 12 
A1BC2 C5  N1  SING Y N 13 
A1BC2 C5  C6  SING Y N 14 
A1BC2 N2  H12 SING N N 15 
A1BC2 N2  H11 SING N N 16 
A1BC2 C6  H8  SING N N 17 
A1BC2 C9  H10 SING N N 18 
A1BC2 C1  H3  SING N N 19 
A1BC2 C1  H2  SING N N 20 
A1BC2 C2  H4  SING N N 21 
A1BC2 C2  H5  SING N N 22 
A1BC2 C4  H6  SING N N 23 
A1BC2 C7  H9  SING N N 24 
A1BC2 N1  H7  SING N N 25 
# 
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 
A1BC2 SMILES           ACDLabs              14.52   "Fc1cc2c(cc1)[NH]cc2CCN"                                                       
A1BC2 InChI            InChI                1.06    "InChI=1S/C10H11FN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2" 
A1BC2 InChIKey         InChI                1.06    ZKIORVIXEWIOGB-UHFFFAOYSA-N                                                    
A1BC2 SMILES_CANONICAL CACTVS               3.385   "NCCc1c[nH]c2ccc(F)cc12"                                                       
A1BC2 SMILES           CACTVS               3.385   "NCCc1c[nH]c2ccc(F)cc12"                                                       
A1BC2 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1F)c(c[nH]2)CCN"                                                     
A1BC2 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1F)c(c[nH]2)CCN"                                                     
# 
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 
A1BC2 "SYSTEMATIC NAME" ACDLabs              14.52   "2-(5-fluoro-1H-indol-3-yl)ethan-1-amine"    
A1BC2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-(5-fluoranyl-1~{H}-indol-3-yl)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 
A1BC2 "Create component" 2024-10-10 RCSB 
A1BC2 "Initial release"  2025-08-20 RCSB 
# 
