data_A1IEJ
# 
_chem_comp.id                                    A1IEJ 
_chem_comp.name                                  "2-(2-pyridin-3-yl-1~{H}-indol-3-yl)ethanamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H15 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-13 
_chem_comp.pdbx_modified_date                    2025-06-20 
_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                        237.300 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IEJ 
_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        9FNV 
_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 
A1IEJ C4  C1  C 0 1 Y N N N N N -4.497 11.859 -30.459 -0.200 0.626  0.071  C4  A1IEJ 1  
A1IEJ C14 C2  C 0 1 Y N N N N N -2.313 13.647 -28.163 3.121  -0.861 0.311  C14 A1IEJ 2  
A1IEJ C5  C3  C 0 1 Y N N N N N -5.193 10.837 -31.256 -1.676 0.716  0.069  C5  A1IEJ 3  
A1IEJ C6  C4  C 0 1 Y N N N N N -6.522 11.004 -31.627 -2.343 1.439  -0.926 C6  A1IEJ 4  
A1IEJ C11 C5  C 0 1 Y N N N N N -4.139 15.322 -29.529 3.193  1.877  -0.195 C11 A1IEJ 5  
A1IEJ C7  C6  C 0 1 Y N N N N N -7.147 10.020 -32.363 -3.725 1.491  -0.884 C7  A1IEJ 6  
A1IEJ C8  C7  C 0 1 Y N N N N N -6.410 8.912  -32.758 -4.397 0.834  0.132  C8  A1IEJ 7  
A1IEJ C9  C8  C 0 1 Y N N N N N -4.541 9.681  -31.684 -2.427 0.076  1.056  C9  A1IEJ 8  
A1IEJ C10 C9  C 0 1 Y N N N N N -4.127 13.948 -29.739 1.963  1.240  -0.066 C10 A1IEJ 9  
A1IEJ C12 C10 C 0 1 Y N N N N N -3.251 15.826 -28.606 4.357  1.150  -0.072 C12 A1IEJ 10 
A1IEJ C13 C11 C 0 1 Y N N N N N -2.331 15.006 -27.953 4.317  -0.214 0.180  C13 A1IEJ 11 
A1IEJ N1  N1  N 0 1 N N N N N N -3.111 8.770  -27.360 -0.788 -3.952 -0.558 N1  A1IEJ 12 
A1IEJ N2  N2  N 0 1 Y N N N N N -5.120 8.736  -32.428 -3.741 0.160  1.057  N2  A1IEJ 13 
A1IEJ C3  C12 C 0 1 Y N N N N N -3.474 11.777 -29.555 0.514  -0.510 0.271  C3  A1IEJ 14 
A1IEJ N3  N3  N 0 1 Y N N N N N -4.894 13.182 -30.572 0.660  1.680  -0.135 N3  A1IEJ 15 
A1IEJ C1  C13 C 0 1 N N N N N N -3.613 10.035 -27.861 -0.245 -2.610 -0.807 C1  A1IEJ 16 
A1IEJ C2  C14 C 0 1 N N N N N N -2.784 10.576 -29.002 -0.043 -1.886 0.526  C2  A1IEJ 17 
A1IEJ C15 C15 C 0 1 Y N N N N N -3.216 13.097 -29.082 1.928  -0.144 0.190  C15 A1IEJ 18 
A1IEJ H15 H1  H 0 1 N N N N N N -1.617 13.016 -27.630 3.098  -1.923 0.507  H15 A1IEJ 19 
A1IEJ H7  H2  H 0 1 N N N N N N -7.060 11.896 -31.341 -1.793 1.942  -1.707 H7  A1IEJ 20 
A1IEJ H12 H3  H 0 1 N N N N N N -4.817 15.967 -30.068 3.235  2.938  -0.392 H12 A1IEJ 21 
A1IEJ H8  H4  H 0 1 N N N N N N -8.190 10.110 -32.627 -4.274 2.040  -1.635 H8  A1IEJ 22 
A1IEJ H9  H5  H 0 1 N N N N N N -6.896 8.157  -33.358 -5.476 0.874  0.167  H9  A1IEJ 23 
A1IEJ H10 H6  H 0 1 N N N N N N -3.509 9.542  -31.397 -1.926 -0.489 1.828  H10 A1IEJ 24 
A1IEJ H13 H7  H 0 1 N N N N N N -3.267 16.882 -28.382 5.311  1.647  -0.174 H13 A1IEJ 25 
A1IEJ H14 H8  H 0 1 N N N N N N -1.620 15.446 -27.270 5.239  -0.769 0.273  H14 A1IEJ 26 
A1IEJ H1  H9  H 0 1 N N N N N N -3.691 8.455  -26.609 -0.931 -4.451 -1.423 H1  A1IEJ 27 
A1IEJ H2  H10 H 0 1 N N N N N N -3.121 8.093  -28.096 -0.191 -4.474 0.066  H2  A1IEJ 28 
A1IEJ H11 H12 H 0 1 N N N N N N -5.623 13.521 -31.166 0.388  2.596  -0.303 H11 A1IEJ 29 
A1IEJ H3  H13 H 0 1 N N N N N N -4.645 9.890  -28.213 0.711  -2.695 -1.323 H3  A1IEJ 30 
A1IEJ H4  H14 H 0 1 N N N N N N -3.604 10.768 -27.041 -0.942 -2.045 -1.425 H4  A1IEJ 31 
A1IEJ H5  H15 H 0 1 N N N N N N -1.785 10.857 -28.636 0.654  -2.452 1.144  H5  A1IEJ 32 
A1IEJ H6  H16 H 0 1 N N N N N N -2.685 9.810  -29.786 -0.999 -1.801 1.042  H6  A1IEJ 33 
# 
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 
A1IEJ N1  C1  SING N N 1  
A1IEJ C1  C2  SING N N 2  
A1IEJ C2  C3  SING N N 3  
A1IEJ C3  C4  DOUB Y N 4  
A1IEJ C4  C5  SING N N 5  
A1IEJ C5  C6  DOUB Y N 6  
A1IEJ C6  C7  SING Y N 7  
A1IEJ C7  C8  DOUB Y N 8  
A1IEJ C8  N2  SING Y N 9  
A1IEJ N2  C9  DOUB Y N 10 
A1IEJ C4  N3  SING Y N 11 
A1IEJ N3  C10 SING Y N 12 
A1IEJ C10 C11 DOUB Y N 13 
A1IEJ C11 C12 SING Y N 14 
A1IEJ C12 C13 DOUB Y N 15 
A1IEJ C13 C14 SING Y N 16 
A1IEJ C14 C15 DOUB Y N 17 
A1IEJ C3  C15 SING Y N 18 
A1IEJ C5  C9  SING Y N 19 
A1IEJ C10 C15 SING Y N 20 
A1IEJ C14 H15 SING N N 21 
A1IEJ C6  H7  SING N N 22 
A1IEJ C11 H12 SING N N 23 
A1IEJ C7  H8  SING N N 24 
A1IEJ C8  H9  SING N N 25 
A1IEJ C9  H10 SING N N 26 
A1IEJ C12 H13 SING N N 27 
A1IEJ C13 H14 SING N N 28 
A1IEJ N1  H1  SING N N 29 
A1IEJ N1  H2  SING N N 30 
A1IEJ N3  H11 SING N N 31 
A1IEJ C1  H3  SING N N 32 
A1IEJ C1  H4  SING N N 33 
A1IEJ C2  H5  SING N N 34 
A1IEJ C2  H6  SING N N 35 
# 
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 
A1IEJ InChI            InChI                1.06  "InChI=1S/C15H15N3/c16-8-7-13-12-5-1-2-6-14(12)18-15(13)11-4-3-9-17-10-11/h1-6,9-10,18H,7-8,16H2" 
A1IEJ InChIKey         InChI                1.06  SZLBNNSKJUHQMT-UHFFFAOYSA-N                                                                       
A1IEJ SMILES_CANONICAL CACTVS               3.385 "NCCc1c([nH]c2ccccc12)c3cccnc3"                                                                   
A1IEJ SMILES           CACTVS               3.385 "NCCc1c([nH]c2ccccc12)c3cccnc3"                                                                   
A1IEJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c([nH]2)c3cccnc3)CCN"                                                               
A1IEJ SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c([nH]2)c3cccnc3)CCN"                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1IEJ 
_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-(2-pyridin-3-yl-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 
A1IEJ "Create component" 2024-06-13 PDBE 
A1IEJ "Initial release"  2025-06-25 RCSB 
# 
