data_A1I5T
# 
_chem_comp.id                                    A1I5T 
_chem_comp.name                                  "~{N}-methyl-~{N}-[(1~{R})-1-pyridin-2-yl-3-pyrrolidin-1-yl-propyl]-5-[4,5,6,7-tetrakis(fluoranyl)-1~{H}-indol-3-yl]-1,3,4-oxadiazol-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H22 F4 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-11 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        474.454 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I5T 
_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        9QF1 
_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 
A1I5T C1  C1  C 0 1 Y N N N N N 5.618  28.540 11.105 1.050  -0.530 -0.328 C1  A1I5T 1  
A1I5T C2  C2  C 0 1 Y N N N N N 7.408  27.751 11.905 -1.089 -0.311 -0.528 C2  A1I5T 2  
A1I5T C3  C3  C 0 1 Y N N N N N 8.304  27.156 12.877 -2.446 -0.156 -1.086 C3  A1I5T 3  
A1I5T C7  C4  C 0 1 Y N N N N N 10.113 25.893 11.481 -4.017 -0.094 1.035  C7  A1I5T 4  
A1I5T C8  C5  C 0 1 Y N N N N N 11.280 25.171 11.550 -5.333 0.016  1.437  C8  A1I5T 5  
A1I5T C9  C6  C 0 1 Y N N N N N 11.870 24.938 12.772 -6.345 0.153  0.493  C9  A1I5T 6  
A1I5T C10 C7  C 0 1 Y N N N N N 11.252 25.371 13.922 -6.048 0.181  -0.855 C10 A1I5T 7  
A1I5T C11 C8  C 0 1 N N R N N N 3.697  29.210 9.762  3.362  -0.784 0.494  C11 A1I5T 8  
A1I5T C12 C9  C 0 1 N N N N N N 3.130  30.639 9.759  4.356  0.379  0.450  C12 A1I5T 9  
A1I5T C13 C10 C 0 1 N N N N N N 4.201  31.716 9.873  3.617  1.691  0.721  C13 A1I5T 10 
A1I5T C14 C11 C 0 1 N N N N N N 3.731  34.127 9.635  3.947  4.056  1.167  C14 A1I5T 11 
A1I5T C15 C12 C 0 1 N N N N N N 5.125  34.685 9.869  4.557  5.214  0.355  C15 A1I5T 12 
A1I5T C16 C13 C 0 1 N N N N N N 5.563  34.139 11.207 5.533  4.541  -0.637 C16 A1I5T 13 
A1I5T C19 C14 C 0 1 Y N N N N N 3.320  26.831 9.145  3.952  -3.072 1.306  C19 A1I5T 14 
A1I5T C20 C15 C 0 1 Y N N N N N 2.490  25.789 8.783  4.636  -4.269 1.160  C20 A1I5T 15 
A1I5T C21 C16 C 0 1 Y N N N N N 1.153  26.026 8.586  5.456  -4.430 0.053  C21 A1I5T 16 
A1I5T C22 C17 C 0 1 Y N N N N N 0.687  27.310 8.772  5.561  -3.400 -0.862 C22 A1I5T 17 
A1I5T F3  F1  F 0 1 N N N N N N 9.614  26.169 10.263 -3.035 -0.228 1.954  F3  A1I5T 18 
A1I5T F2  F2  F 0 1 N N N N N N 11.881 24.769 10.417 -5.639 -0.011 2.753  F2  A1I5T 19 
A1I5T F1  F3  F 0 1 N N N N N N 13.002 24.217 12.837 -7.629 0.259  0.898  F1  A1I5T 20 
A1I5T F   F4  F 0 1 N N N N N N 11.829 25.138 15.114 -7.040 0.315  -1.763 F   A1I5T 21 
A1I5T C5  C18 C 0 1 Y N N N N N 10.079 26.106 13.866 -4.725 0.072  -1.279 C5  A1I5T 22 
A1I5T N3  N1  N 0 1 Y N N N N N 9.294  26.672 14.842 -4.131 0.064  -2.525 N3  A1I5T 23 
A1I5T C4  C19 C 0 1 Y N N N N N 8.227  27.288 14.248 -2.779 -0.074 -2.400 C4  A1I5T 24 
A1I5T C6  C20 C 0 1 Y N N N N N 9.498  26.394 12.617 -3.705 -0.067 -0.325 C6  A1I5T 25 
A1I5T N2  N2  N 0 1 Y N N N N N 7.721  28.241 10.756 -0.775 -0.390 0.743  N2  A1I5T 26 
A1I5T N1  N3  N 0 1 Y N N N N N 6.540  28.736 10.205 0.499  -0.520 0.861  N1  A1I5T 27 
A1I5T O   O1  O 0 1 Y N N N N N 6.087  27.907 12.216 0.061  -0.398 -1.233 O   A1I5T 28 
A1I5T N   N4  N 0 1 N N N N N N 4.321  28.840 11.037 2.401  -0.647 -0.603 N   A1I5T 29 
A1I5T C   C21 C 0 1 N N N N N N 3.470  28.771 12.221 2.869  -0.635 -1.991 C   A1I5T 30 
A1I5T C18 C22 C 0 1 Y N N N N N 2.768  28.092 9.327  4.107  -2.087 0.349  C18 A1I5T 31 
A1I5T N5  N5  N 0 1 Y N N N N N 1.461  28.336 9.153  4.895  -2.275 -0.691 N5  A1I5T 32 
A1I5T N4  N6  N 0 1 N N N N N N 3.672  32.939 10.494 4.571  2.807  0.678  N4  A1I5T 33 
A1I5T C17 C23 C 0 1 N N N N N N 4.370  33.351 11.716 5.000  3.088  -0.716 C17 A1I5T 34 
A1I5T H1  H1  H 0 1 N N N N N N 4.509  29.220 9.020  2.832  -0.773 1.446  H1  A1I5T 35 
A1I5T H2  H2  H 0 1 N N N N N N 2.579  30.793 8.819  5.123  0.230  1.209  H2  A1I5T 36 
A1I5T H3  H3  H 0 1 N N N N N N 2.440  30.742 10.610 4.822  0.421  -0.535 H3  A1I5T 37 
A1I5T H4  H4  H 0 1 N N N N N N 5.029  31.333 10.487 2.850  1.839  -0.039 H4  A1I5T 38 
A1I5T H5  H5  H 0 1 N N N N N N 4.573  31.958 8.866  3.151  1.648  1.705  H5  A1I5T 39 
A1I5T H6  H6  H 0 1 N N N N N N 2.963  34.859 9.927  4.166  4.190  2.227  H6  A1I5T 40 
A1I5T H7  H7  H 0 1 N N N N N N 3.593  33.852 8.579  2.869  4.019  1.010  H7  A1I5T 41 
A1I5T H8  H8  H 0 1 N N N N N N 5.810  34.352 9.076  3.776  5.748  -0.186 H8  A1I5T 42 
A1I5T H9  H9  H 0 1 N N N N N N 5.099  35.784 9.893  5.096  5.894  1.013  H9  A1I5T 43 
A1I5T H10 H10 H 0 1 N N N N N N 6.438  33.483 11.090 5.484  5.023  -1.613 H10 A1I5T 44 
A1I5T H11 H11 H 0 1 N N N N N N 5.809  34.959 11.898 6.551  4.557  -0.248 H11 A1I5T 45 
A1I5T H12 H12 H 0 1 N N N N N N 4.379  26.668 9.284  3.302  -2.914 2.154  H12 A1I5T 46 
A1I5T H13 H13 H 0 1 N N N N N N 2.890  24.794 8.656  4.535  -5.056 1.892  H13 A1I5T 47 
A1I5T H14 H14 H 0 1 N N N N N N 0.485  25.229 8.294  6.004  -5.349 -0.092 H14 A1I5T 48 
A1I5T H15 H15 H 0 1 N N N N N N -0.362 27.500 8.601  6.197  -3.517 -1.727 H15 A1I5T 49 
A1I5T H16 H16 H 0 1 N N N N N N 9.474  26.639 15.825 -4.606 0.141  -3.367 H16 A1I5T 50 
A1I5T H17 H17 H 0 1 N N N N N N 7.438  27.803 14.776 -2.079 -0.111 -3.222 H17 A1I5T 51 
A1I5T H18 H18 H 0 1 N N N N N N 4.076  28.484 13.093 2.888  -1.654 -2.377 H18 A1I5T 52 
A1I5T H19 H19 H 0 1 N N N N N N 3.012  29.755 12.401 2.196  -0.029 -2.596 H19 A1I5T 53 
A1I5T H20 H20 H 0 1 N N N N N N 2.680  28.023 12.061 3.874  -0.212 -2.032 H20 A1I5T 54 
A1I5T H22 H22 H 0 1 N N N N N N 3.723  33.982 12.343 4.153  3.026  -1.399 H22 A1I5T 55 
A1I5T H23 H23 H 0 1 N N N N N N 4.698  32.474 12.294 5.792  2.404  -1.020 H23 A1I5T 56 
# 
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 
A1I5T C21 C22 DOUB Y N 1  
A1I5T C21 C20 SING Y N 2  
A1I5T C22 N5  SING Y N 3  
A1I5T C20 C19 DOUB Y N 4  
A1I5T C19 C18 SING Y N 5  
A1I5T N5  C18 DOUB Y N 6  
A1I5T C18 C11 SING N N 7  
A1I5T C14 C15 SING N N 8  
A1I5T C14 N4  SING N N 9  
A1I5T C12 C11 SING N N 10 
A1I5T C12 C13 SING N N 11 
A1I5T C11 N   SING N N 12 
A1I5T C15 C16 SING N N 13 
A1I5T C13 N4  SING N N 14 
A1I5T N1  N2  SING Y N 15 
A1I5T N1  C1  DOUB Y N 16 
A1I5T F3  C7  SING N N 17 
A1I5T F2  C8  SING N N 18 
A1I5T N4  C17 SING N N 19 
A1I5T N2  C2  DOUB Y N 20 
A1I5T N   C1  SING N N 21 
A1I5T N   C   SING N N 22 
A1I5T C1  O   SING Y N 23 
A1I5T C16 C17 SING N N 24 
A1I5T C7  C8  DOUB Y N 25 
A1I5T C7  C6  SING Y N 26 
A1I5T C8  C9  SING Y N 27 
A1I5T C2  O   SING Y N 28 
A1I5T C2  C3  SING N N 29 
A1I5T C6  C3  SING Y N 30 
A1I5T C6  C5  DOUB Y N 31 
A1I5T C9  F1  SING N N 32 
A1I5T C9  C10 DOUB Y N 33 
A1I5T C3  C4  DOUB Y N 34 
A1I5T C5  C10 SING Y N 35 
A1I5T C5  N3  SING Y N 36 
A1I5T C10 F   SING N N 37 
A1I5T C4  N3  SING Y N 38 
A1I5T C11 H1  SING N N 39 
A1I5T C12 H2  SING N N 40 
A1I5T C12 H3  SING N N 41 
A1I5T C13 H4  SING N N 42 
A1I5T C13 H5  SING N N 43 
A1I5T C14 H6  SING N N 44 
A1I5T C14 H7  SING N N 45 
A1I5T C15 H8  SING N N 46 
A1I5T C15 H9  SING N N 47 
A1I5T C16 H10 SING N N 48 
A1I5T C16 H11 SING N N 49 
A1I5T C19 H12 SING N N 50 
A1I5T C20 H13 SING N N 51 
A1I5T C21 H14 SING N N 52 
A1I5T C22 H15 SING N N 53 
A1I5T N3  H16 SING N N 54 
A1I5T C4  H17 SING N N 55 
A1I5T C   H18 SING N N 56 
A1I5T C   H19 SING N N 57 
A1I5T C   H20 SING N N 58 
A1I5T C17 H22 SING N N 59 
A1I5T C17 H23 SING N N 60 
# 
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 
A1I5T InChI            InChI                1.06  "InChI=1S/C23H22F4N6O/c1-32(15(14-6-2-3-8-28-14)7-11-33-9-4-5-10-33)23-31-30-22(34-23)13-12-29-21-16(13)17(24)18(25)19(26)20(21)27/h2-3,6,8,12,15,29H,4-5,7,9-11H2,1H3/t15-/m1/s1" 
A1I5T InChIKey         InChI                1.06  IUWAZBMFUACYBK-OAHLLOKOSA-N                                                                                                                                                        
A1I5T SMILES_CANONICAL CACTVS               3.385 "CN([C@H](CCN1CCCC1)c2ccccn2)c3oc(nn3)c4c[nH]c5c(F)c(F)c(F)c(F)c45"                                                                                                                
A1I5T SMILES           CACTVS               3.385 "CN([CH](CCN1CCCC1)c2ccccn2)c3oc(nn3)c4c[nH]c5c(F)c(F)c(F)c(F)c45"                                                                                                                 
A1I5T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(c1nnc(o1)c2c[nH]c3c2c(c(c(c3F)F)F)F)[C@H](CCN4CCCC4)c5ccccn5"                                                                                                                  
A1I5T SMILES           "OpenEye OEToolkits" 2.0.7 "CN(c1nnc(o1)c2c[nH]c3c2c(c(c(c3F)F)F)F)C(CCN4CCCC4)c5ccccn5"                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1I5T 
_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        "~{N}-methyl-~{N}-[(1~{R})-1-pyridin-2-yl-3-pyrrolidin-1-yl-propyl]-5-[4,5,6,7-tetrakis(fluoranyl)-1~{H}-indol-3-yl]-1,3,4-oxadiazol-2-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 
A1I5T "Create component" 2025-03-11 PDBE 
A1I5T "Initial release"  2025-08-27 RCSB 
# 
