data_A1I6I
# 
_chem_comp.id                                    A1I6I 
_chem_comp.name                                  "~{N},~{N}-dimethyl-1-[(3~{S})-1-[[4,5,6,7-tetrakis(fluoranyl)-1~{H}-indol-3-yl]carbonyl]piperidin-3-yl]methanesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H19 F4 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-18 
_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                        421.410 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I6I 
_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        9QFY 
_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 
A1I6I C1  C1  C 0 1 N N N N N N 1.019  26.041 8.692  6.854  -0.468 -1.462 C1  A1I6I 1  
A1I6I C2  C2  C 0 1 N N N N N N 3.204  27.790 10.528 4.286  0.873  0.630  C2  A1I6I 2  
A1I6I C3  C3  C 0 1 N N S N N N 4.572  27.725 11.204 2.784  1.080  0.836  C3  A1I6I 3  
A1I6I C7  C4  C 0 1 N N N N N N 4.370  27.671 12.711 2.073  1.050  -0.521 C7  A1I6I 4  
A1I6I C8  C5  C 0 1 N N N N N N 5.980  26.507 14.122 -0.312 0.561  -0.779 C8  A1I6I 5  
A1I6I C9  C6  C 0 1 Y N N N N N 7.357  26.400 14.669 -1.722 0.960  -0.677 C9  A1I6I 6  
A1I6I C10 C7  C 0 1 Y N N N N N 7.698  26.599 15.988 -2.236 2.203  -0.902 C10 A1I6I 7  
A1I6I C11 C8  C 0 1 Y N N N N N 9.561  25.880 14.999 -3.996 0.918  -0.354 C11 A1I6I 8  
A1I6I C12 C9  C 0 1 Y N N N N N 8.546  25.896 14.023 -2.861 0.094  -0.319 C12 A1I6I 9  
A1I6I C13 C10 C 0 1 Y N N N N N 8.884  25.501 12.733 -2.985 -1.255 0.011  C13 A1I6I 10 
A1I6I C14 C11 C 0 1 Y N N N N N 10.156 25.078 12.417 -4.230 -1.776 0.304  C14 A1I6I 11 
A1I6I C15 C12 C 0 1 Y N N N N N 11.136 25.062 13.385 -5.356 -0.961 0.269  C15 A1I6I 12 
A1I6I C16 C13 C 0 1 Y N N N N N 10.841 25.466 14.664 -5.245 0.376  -0.057 C16 A1I6I 13 
A1I6I F3  F1  F 0 1 N N N N N N 7.964  25.527 11.747 -1.892 -2.049 0.045  F3  A1I6I 14 
A1I6I F2  F2  F 0 1 N N N N N N 10.473 24.727 11.160 -4.354 -3.083 0.624  F2  A1I6I 15 
A1I6I F1  F3  F 0 1 N N N N N N 12.375 24.649 13.070 -6.569 -1.482 0.556  F1  A1I6I 16 
A1I6I F   F4  F 0 1 N N N N N N 11.803 25.436 15.606 -6.346 1.158  -0.088 F   A1I6I 17 
A1I6I N2  N1  N 0 1 Y N N N N N 9.031  26.363 16.171 -3.577 2.185  -0.711 N2  A1I6I 18 
A1I6I O2  O1  O 0 1 N N N N N N 5.165  25.616 14.362 -0.017 -0.509 -1.278 O2  A1I6I 19 
A1I6I N1  N2  N 0 1 N N N N N N 5.667  27.580 13.383 0.655  1.379  -0.319 N1  A1I6I 20 
A1I6I C6  C14 C 0 1 N N N N N N 6.547  28.730 13.135 0.312  2.617  0.394  C6  A1I6I 21 
A1I6I C5  C15 C 0 1 N N N N N N 6.782  28.910 11.637 1.042  2.629  1.741  C5  A1I6I 22 
A1I6I C4  C16 C 0 1 N N N N N N 5.459  28.931 10.868 2.542  2.435  1.504  C4  A1I6I 23 
A1I6I S   S1  S 0 1 N N N N N N 3.293  27.354 8.810  4.582  -0.791 -0.030 S   A1I6I 24 
A1I6I O   O2  O 0 1 N N N N N N 3.869  26.054 8.704  4.278  -1.776 0.947  O   A1I6I 25 
A1I6I O1  O3  O 0 1 N N N N N N 3.892  28.446 8.106  4.083  -0.897 -1.357 O1  A1I6I 26 
A1I6I N   N3  N 0 1 N N N N N N 1.764  27.245 8.313  6.226  -0.880 -0.203 N   A1I6I 27 
A1I6I C   C17 C 0 1 N N N N N N 0.980  28.480 8.389  7.053  -1.370 0.902  C   A1I6I 28 
A1I6I H1  H1  H 0 1 N N N N N N 1.675  25.162 8.609  6.919  -1.325 -2.132 H1  A1I6I 29 
A1I6I H2  H2  H 0 1 N N N N N N 0.668  26.139 9.730  6.254  0.313  -1.928 H2  A1I6I 30 
A1I6I H3  H3  H 0 1 N N N N N N 0.155  25.919 8.022  7.854  -0.086 -1.260 H3  A1I6I 31 
A1I6I H4  H4  H 0 1 N N N N N N 2.813  28.814 10.615 4.661  1.615  -0.074 H4  A1I6I 32 
A1I6I H5  H5  H 0 1 N N N N N N 2.522  27.093 11.037 4.802  0.983  1.584  H5  A1I6I 33 
A1I6I H6  H6  H 0 1 N N N N N N 5.085  26.808 10.880 2.391  0.286  1.470  H6  A1I6I 34 
A1I6I H7  H7  H 0 1 N N N N N N 3.850  28.582 13.042 2.526  1.783  -1.187 H7  A1I6I 35 
A1I6I H8  H8  H 0 1 N N N N N N 3.764  26.789 12.967 2.158  0.055  -0.956 H8  A1I6I 36 
A1I6I H9  H9  H 0 1 N N N N N N 7.011  26.898 16.766 -1.661 3.071  -1.188 H9  A1I6I 37 
A1I6I H10 H10 H 0 1 N N N N N N 9.538  26.517 17.019 -4.161 2.953  -0.812 H10 A1I6I 38 
A1I6I H11 H11 H 0 1 N N N N N N 7.512  28.562 13.635 0.622  3.478  -0.198 H11 A1I6I 39 
A1I6I H12 H12 H 0 1 N N N N N N 6.078  29.639 13.540 -0.765 2.656  0.560  H12 A1I6I 40 
A1I6I H13 H13 H 0 1 N N N N N N 7.398  28.077 11.268 0.873  3.584  2.238  H13 A1I6I 41 
A1I6I H14 H14 H 0 1 N N N N N N 7.310  29.860 11.468 0.665  1.821  2.367  H14 A1I6I 42 
A1I6I H15 H15 H 0 1 N N N N N N 5.676  28.921 9.790  3.067  2.468  2.459  H15 A1I6I 43 
A1I6I H16 H16 H 0 1 N N N N N N 4.915  29.852 11.124 2.913  3.230  0.858  H16 A1I6I 44 
A1I6I H17 H17 H 0 1 N N N N N N 1.608  29.332 8.091  7.348  -0.533 1.534  H17 A1I6I 45 
A1I6I H18 H18 H 0 1 N N N N N N 0.115  28.407 7.713  6.483  -2.088 1.492  H18 A1I6I 46 
A1I6I H19 H19 H 0 1 N N N N N N 0.628  28.628 9.421  7.944  -1.855 0.502  H19 A1I6I 47 
# 
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 
A1I6I O1  S   DOUB N N 1  
A1I6I N   C   SING N N 2  
A1I6I N   C1  SING N N 3  
A1I6I N   S   SING N N 4  
A1I6I O   S   DOUB N N 5  
A1I6I S   C2  SING N N 6  
A1I6I C2  C3  SING N N 7  
A1I6I C4  C3  SING N N 8  
A1I6I C4  C5  SING N N 9  
A1I6I F2  C14 SING N N 10 
A1I6I C3  C7  SING N N 11 
A1I6I C5  C6  SING N N 12 
A1I6I F3  C13 SING N N 13 
A1I6I C14 C13 DOUB Y N 14 
A1I6I C14 C15 SING Y N 15 
A1I6I C7  N1  SING N N 16 
A1I6I C13 C12 SING Y N 17 
A1I6I F1  C15 SING N N 18 
A1I6I C6  N1  SING N N 19 
A1I6I N1  C8  SING N N 20 
A1I6I C15 C16 DOUB Y N 21 
A1I6I C12 C9  SING Y N 22 
A1I6I C12 C11 DOUB Y N 23 
A1I6I C8  O2  DOUB N N 24 
A1I6I C8  C9  SING N N 25 
A1I6I C16 C11 SING Y N 26 
A1I6I C16 F   SING N N 27 
A1I6I C9  C10 DOUB Y N 28 
A1I6I C11 N2  SING Y N 29 
A1I6I C10 N2  SING Y N 30 
A1I6I C1  H1  SING N N 31 
A1I6I C1  H2  SING N N 32 
A1I6I C1  H3  SING N N 33 
A1I6I C2  H4  SING N N 34 
A1I6I C2  H5  SING N N 35 
A1I6I C3  H6  SING N N 36 
A1I6I C7  H7  SING N N 37 
A1I6I C7  H8  SING N N 38 
A1I6I C10 H9  SING N N 39 
A1I6I N2  H10 SING N N 40 
A1I6I C6  H11 SING N N 41 
A1I6I C6  H12 SING N N 42 
A1I6I C5  H13 SING N N 43 
A1I6I C5  H14 SING N N 44 
A1I6I C4  H15 SING N N 45 
A1I6I C4  H16 SING N N 46 
A1I6I C   H17 SING N N 47 
A1I6I C   H18 SING N N 48 
A1I6I C   H19 SING N N 49 
# 
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 
A1I6I InChI            InChI                1.06  "InChI=1S/C17H19F4N3O3S/c1-23(2)28(26,27)8-9-4-3-5-24(7-9)17(25)10-6-22-16-11(10)12(18)13(19)14(20)15(16)21/h6,9,22H,3-5,7-8H2,1-2H3/t9-/m0/s1" 
A1I6I InChIKey         InChI                1.06  WWUFKLXXIIQYLV-VIFPVBQESA-N                                                                                                                     
A1I6I SMILES_CANONICAL CACTVS               3.385 "CN(C)[S](=O)(=O)C[C@H]1CCCN(C1)C(=O)c2c[nH]c3c(F)c(F)c(F)c(F)c23"                                                                              
A1I6I SMILES           CACTVS               3.385 "CN(C)[S](=O)(=O)C[CH]1CCCN(C1)C(=O)c2c[nH]c3c(F)c(F)c(F)c(F)c23"                                                                               
A1I6I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)S(=O)(=O)C[C@H]1CCCN(C1)C(=O)c2c[nH]c3c2c(c(c(c3F)F)F)F"                                                                                  
A1I6I SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)S(=O)(=O)CC1CCCN(C1)C(=O)c2c[nH]c3c2c(c(c(c3F)F)F)F"                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1I6I 
_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},~{N}-dimethyl-1-[(3~{S})-1-[[4,5,6,7-tetrakis(fluoranyl)-1~{H}-indol-3-yl]carbonyl]piperidin-3-yl]methanesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I6I "Create component" 2025-03-18 PDBE 
A1I6I "Initial release"  2025-08-27 RCSB 
# 
