data_A1IWI
# 
_chem_comp.id                                    A1IWI 
_chem_comp.name                                  "~{N}-[2-[4-[[4-(2-ethanoyl-5-fluoranyl-1~{H}-indol-3-yl)-1,2,3-triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-fluoranyl-6-oxidanyl-phenyl)benzenesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H32 F2 N6 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-13 
_chem_comp.pdbx_modified_date                    2025-07-25 
_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                        634.696 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IWI 
_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        9HPH 
_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 
A1IWI N1  N1  N 0 1 N N N N N N 0.132  -41.291 -3.116 0.589   -1.919 -0.110 N1  A1IWI 1  
A1IWI C7  C1  C 0 1 N N N N N N -2.456 -44.594 -2.060 -2.914  -0.407 -2.035 C7  A1IWI 2  
A1IWI C8  C2  C 0 1 Y N N N N N -2.493 -44.796 0.461  -5.008  0.224  -0.811 C8  A1IWI 3  
A1IWI N2  N2  N 0 1 Y N N N N N -3.023 -44.446 -0.720 -4.237  -0.672 -1.464 N2  A1IWI 4  
A1IWI C9  C3  C 0 1 Y N N N N N -3.458 -44.492 1.381  -6.147  -0.446 -0.455 C9  A1IWI 5  
A1IWI O1  O1  O 0 1 N N N N N N -1.491 -47.225 4.534  -6.601  -2.308 1.598  O1  A1IWI 6  
A1IWI C1  C4  C 0 1 N N N N N N 1.480  -40.718 -3.126 1.660   -2.732 0.484  C1  A1IWI 7  
A1IWI C5  C5  C 0 1 N N N N N N -1.096 -43.364 -3.741 -0.552  -1.215 -2.160 C5  A1IWI 8  
A1IWI C6  C6  C 0 1 N N N N N N -1.317 -43.687 -2.275 -1.906  -1.410 -1.472 C6  A1IWI 9  
A1IWI N3  N3  N 0 1 Y N N N N N -4.250 -43.921 -0.566 -4.859  -1.798 -1.501 N3  A1IWI 10 
A1IWI C4  C7  C 0 1 N N N N N N 0.218  -42.589 -3.796 0.469   -2.179 -1.550 C4  A1IWI 11 
A1IWI C3  C8  C 0 1 N N N N N N -1.504 -42.373 -1.551 -1.742  -1.181 0.033  C3  A1IWI 12 
A1IWI O3  O2  O 0 1 N N N N N N 0.624  -36.725 -3.841 5.392   -3.332 -1.570 O3  A1IWI 13 
A1IWI C2  C9  C 0 1 N N N N N N -0.283 -41.465 -1.703 -0.687  -2.146 0.579  C2  A1IWI 14 
A1IWI N4  N4  N 0 1 Y N N N N N -4.518 -43.952 0.719  -6.001  -1.703 -0.916 N4  A1IWI 15 
A1IWI N   N5  N 0 1 N N N N N N 1.324  -38.447 -2.265 4.077   -3.101 0.506  N   A1IWI 16 
A1IWI C   C10 C 0 1 N N N N N N 1.543  -39.256 -3.458 3.010   -2.291 -0.086 C   A1IWI 17 
A1IWI O   O3  O 0 1 N N N N N N 0.182  -36.454 -1.423 6.390   -3.953 0.636  O   A1IWI 18 
A1IWI C10 C11 C 0 1 Y N N N N N -3.514 -44.633 2.798  -7.303  0.099  0.288  C10 A1IWI 19 
A1IWI C11 C12 C 0 1 Y N N N N N -2.837 -45.430 3.714  -7.941  -0.481 1.377  C11 A1IWI 20 
A1IWI C12 C13 C 0 1 N N N N N N -1.763 -46.468 3.579  -7.591  -1.711 1.973  C12 A1IWI 21 
A1IWI C13 C14 C 0 1 N N N N N N -0.975 -46.558 2.304  -8.444  -2.283 3.075  C13 A1IWI 22 
A1IWI C14 C15 C 0 1 Y N N N N N -4.244 -44.143 4.924  -9.029  1.461  0.979  C14 A1IWI 23 
A1IWI C15 C16 C 0 1 Y N N N N N -4.936 -43.502 5.942  -9.867  2.573  0.966  C15 A1IWI 24 
A1IWI C16 C17 C 0 1 Y N N N N N -5.833 -42.495 5.619  -9.686  3.562  0.026  C16 A1IWI 25 
A1IWI C17 C18 C 0 1 Y N N N N N -6.024 -42.184 4.295  -8.669  3.466  -0.918 C17 A1IWI 26 
A1IWI C18 C19 C 0 1 Y N N N N N -5.357 -42.803 3.261  -7.825  2.377  -0.922 C18 A1IWI 27 
A1IWI C19 C20 C 0 1 Y N N N N N -4.433 -43.801 3.577  -8.000  1.363  0.024  C19 A1IWI 28 
A1IWI C20 C21 C 0 1 Y N N N N N 2.578  -36.040 -2.294 6.243   -1.486 -0.018 C20 A1IWI 29 
A1IWI C21 C22 C 0 1 Y N N N N N 2.853  -34.932 -3.079 6.017   -0.550 -1.011 C21 A1IWI 30 
A1IWI C22 C23 C 0 1 Y N N N N N 4.029  -34.234 -2.876 6.525   0.728  -0.888 C22 A1IWI 31 
A1IWI C23 C24 C 0 1 Y N N N N N 4.942  -34.625 -1.898 7.267   1.074  0.240  C23 A1IWI 32 
A1IWI C24 C25 C 0 1 Y N N N N N 6.186  -33.844 -1.658 7.816   2.444  0.378  C24 A1IWI 33 
A1IWI C25 C26 C 0 1 Y N N N N N 7.451  -34.413 -1.818 9.198   2.651  0.381  C25 A1IWI 34 
A1IWI C26 C27 C 0 1 Y N N N N N 8.598  -33.671 -1.555 9.702   3.935  0.510  C26 A1IWI 35 
A1IWI C27 C28 C 0 1 Y N N N N N 8.494  -32.354 -1.138 8.841   5.009  0.637  C27 A1IWI 36 
A1IWI C28 C29 C 0 1 Y N N N N N 7.252  -31.768 -0.981 7.472   4.810  0.635  C28 A1IWI 37 
A1IWI C29 C30 C 0 1 Y N N N N N 6.138  -32.528 -1.239 6.954   3.535  0.500  C29 A1IWI 38 
A1IWI C30 C31 C 0 1 Y N N N N N 4.647  -35.752 -1.133 7.492   0.126  1.237  C30 A1IWI 39 
A1IWI C31 C32 C 0 1 Y N N N N N 3.476  -36.463 -1.326 6.979   -1.148 1.103  C31 A1IWI 40 
A1IWI F   F1  F 0 1 N N N N N N -6.949 -41.228 3.981  -8.506  4.446  -1.834 F   A1IWI 41 
A1IWI F1  F2  F 0 1 N N N N N N 4.915  -31.986 -1.033 5.617   3.345  0.493  F1  A1IWI 42 
A1IWI N5  N6  N 0 1 Y N N N N N -3.281 -45.137 4.988  -8.976  0.344  1.781  N5  A1IWI 43 
A1IWI O2  O4  O 0 1 N N N N N N 7.553  -35.705 -2.227 10.045  1.596  0.257  O2  A1IWI 44 
A1IWI S   S1  S 0 1 N N N N N N 1.046  -36.879 -2.483 5.585   -3.112 -0.179 S   A1IWI 45 
A1IWI H15 H2  H 0 1 N N N N N N -3.235 -44.369 -2.803 -2.960  -0.508 -3.120 H15 A1IWI 46 
A1IWI H14 H3  H 0 1 N N N N N N -2.114 -45.632 -2.189 -2.603  0.605  -1.777 H14 A1IWI 47 
A1IWI H16 H4  H 0 1 N N N N N N -1.519 -45.224 0.645  -4.772  1.258  -0.608 H16 A1IWI 48 
A1IWI H4  H5  H 0 1 N N N N N N 2.078  -41.264 -3.871 1.661   -2.597 1.565  H4  A1IWI 49 
A1IWI H3  H6  H 0 1 N N N N N N 1.919  -40.861 -2.128 1.492   -3.783 0.248  H3  A1IWI 50 
A1IWI H11 H7  H 0 1 N N N N N N -1.922 -42.748 -4.127 -0.652  -1.419 -3.226 H11 A1IWI 51 
A1IWI H12 H8  H 0 1 N N N N N N -1.021 -44.289 -4.331 -0.215  -0.189 -2.016 H12 A1IWI 52 
A1IWI H13 H9  H 0 1 N N N N N N -0.406 -44.166 -1.888 -2.262  -2.425 -1.650 H13 A1IWI 53 
A1IWI H10 H10 H 0 1 N N N N N N 1.003  -43.190 -3.313 1.437   -2.033 -2.028 H10 A1IWI 54 
A1IWI H9  H11 H 0 1 N N N N N N 0.484  -42.419 -4.850 0.138   -3.206 -1.708 H9  A1IWI 55 
A1IWI H8  H12 H 0 1 N N N N N N -2.384 -41.860 -1.966 -1.423  -0.154 0.212  H8  A1IWI 56 
A1IWI H7  H13 H 0 1 N N N N N N -1.667 -42.575 -0.482 -2.694  -1.360 0.534  H7  A1IWI 57 
A1IWI H5  H14 H 0 1 N N N N N N 0.555  -41.906 -1.143 -1.013  -3.173 0.412  H5  A1IWI 58 
A1IWI H6  H15 H 0 1 N N N N N N -0.525 -40.477 -1.284 -0.558  -1.976 1.648  H6  A1IWI 59 
A1IWI H   H16 H 0 1 N N N N N N 0.535  -38.828 -1.783 3.901   -3.631 1.299  H   A1IWI 60 
A1IWI H2  H17 H 0 1 N N N N N N 2.534  -39.023 -3.876 3.009   -2.425 -1.168 H2  A1IWI 61 
A1IWI H1  H18 H 0 1 N N N N N N 0.767  -39.021 -4.201 3.178   -1.240 0.150  H1  A1IWI 62 
A1IWI H18 H19 H 0 1 N N N N N N -0.209 -47.341 2.401  -9.280  -1.613 3.273  H18 A1IWI 63 
A1IWI H19 H20 H 0 1 N N N N N N -1.651 -46.807 1.472  -8.825  -3.259 2.771  H19 A1IWI 64 
A1IWI H17 H21 H 0 1 N N N N N N -0.489 -45.592 2.105  -7.845  -2.393 3.979  H17 A1IWI 65 
A1IWI H21 H22 H 0 1 N N N N N N -4.778 -43.784 6.973  -10.660 2.660  1.694  H21 A1IWI 66 
A1IWI H22 H23 H 0 1 N N N N N N -6.370 -41.966 6.392  -10.339 4.422  0.021  H22 A1IWI 67 
A1IWI H23 H24 H 0 1 N N N N N N -5.544 -42.524 2.234  -7.037  2.304  -1.656 H23 A1IWI 68 
A1IWI H24 H25 H 0 1 N N N N N N 2.156  -34.617 -3.841 5.441   -0.819 -1.885 H24 A1IWI 69 
A1IWI H25 H26 H 0 1 N N N N N N 4.244  -33.370 -3.487 6.348   1.457  -1.664 H25 A1IWI 70 
A1IWI H27 H27 H 0 1 N N N N N N 9.572  -34.123 -1.676 10.770  4.097  0.513  H27 A1IWI 71 
A1IWI H28 H28 H 0 1 N N N N N N 9.388  -31.782 -0.935 9.239   6.008  0.738  H28 A1IWI 72 
A1IWI H29 H29 H 0 1 N N N N N N 7.160  -30.740 -0.664 6.806   5.654  0.734  H29 A1IWI 73 
A1IWI H30 H30 H 0 1 N N N N N N 5.345  -36.076 -0.376 8.066   0.389  2.113  H30 A1IWI 74 
A1IWI H31 H31 H 0 1 N N N N N N 3.264  -37.338 -0.729 7.152   -1.883 1.876  H31 A1IWI 75 
A1IWI H20 H32 H 0 1 N N N N N N -2.958 -45.574 5.827  -9.574  0.163  2.522  H20 A1IWI 76 
A1IWI H26 H33 H 0 1 N N N N N N 8.470  -35.947 -2.289 10.278  1.383  -0.657 H26 A1IWI 77 
# 
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 
A1IWI O3  S   DOUB N N 1  
A1IWI C4  C5  SING N N 2  
A1IWI C4  N1  SING N N 3  
A1IWI C5  C6  SING N N 4  
A1IWI C   C1  SING N N 5  
A1IWI C   N   SING N N 6  
A1IWI C1  N1  SING N N 7  
A1IWI N1  C2  SING N N 8  
A1IWI C21 C22 DOUB Y N 9  
A1IWI C21 C20 SING Y N 10 
A1IWI C22 C23 SING Y N 11 
A1IWI S   C20 SING N N 12 
A1IWI S   N   SING N N 13 
A1IWI S   O   DOUB N N 14 
A1IWI C20 C31 DOUB Y N 15 
A1IWI C6  C7  SING N N 16 
A1IWI C6  C3  SING N N 17 
A1IWI O2  C25 SING N N 18 
A1IWI C7  N2  SING N N 19 
A1IWI C23 C24 SING N N 20 
A1IWI C23 C30 DOUB Y N 21 
A1IWI C25 C24 DOUB Y N 22 
A1IWI C25 C26 SING Y N 23 
A1IWI C2  C3  SING N N 24 
A1IWI C24 C29 SING Y N 25 
A1IWI C26 C27 DOUB Y N 26 
A1IWI C31 C30 SING Y N 27 
A1IWI C29 F1  SING N N 28 
A1IWI C29 C28 DOUB Y N 29 
A1IWI C27 C28 SING Y N 30 
A1IWI N2  N3  SING Y N 31 
A1IWI N2  C8  SING Y N 32 
A1IWI N3  N4  DOUB Y N 33 
A1IWI C8  C9  DOUB Y N 34 
A1IWI N4  C9  SING Y N 35 
A1IWI C9  C10 SING N N 36 
A1IWI C13 C12 SING N N 37 
A1IWI C10 C19 SING Y N 38 
A1IWI C10 C11 DOUB Y N 39 
A1IWI C18 C19 DOUB Y N 40 
A1IWI C18 C17 SING Y N 41 
A1IWI C19 C14 SING Y N 42 
A1IWI C12 C11 SING N N 43 
A1IWI C12 O1  DOUB N N 44 
A1IWI C11 N5  SING Y N 45 
A1IWI F   C17 SING N N 46 
A1IWI C17 C16 DOUB Y N 47 
A1IWI C14 N5  SING Y N 48 
A1IWI C14 C15 DOUB Y N 49 
A1IWI C16 C15 SING Y N 50 
A1IWI C7  H15 SING N N 51 
A1IWI C7  H14 SING N N 52 
A1IWI C8  H16 SING N N 53 
A1IWI C1  H4  SING N N 54 
A1IWI C1  H3  SING N N 55 
A1IWI C5  H11 SING N N 56 
A1IWI C5  H12 SING N N 57 
A1IWI C6  H13 SING N N 58 
A1IWI C4  H10 SING N N 59 
A1IWI C4  H9  SING N N 60 
A1IWI C3  H8  SING N N 61 
A1IWI C3  H7  SING N N 62 
A1IWI C2  H5  SING N N 63 
A1IWI C2  H6  SING N N 64 
A1IWI N   H   SING N N 65 
A1IWI C   H2  SING N N 66 
A1IWI C   H1  SING N N 67 
A1IWI C13 H18 SING N N 68 
A1IWI C13 H19 SING N N 69 
A1IWI C13 H17 SING N N 70 
A1IWI C15 H21 SING N N 71 
A1IWI C16 H22 SING N N 72 
A1IWI C18 H23 SING N N 73 
A1IWI C21 H24 SING N N 74 
A1IWI C22 H25 SING N N 75 
A1IWI C26 H27 SING N N 76 
A1IWI C27 H28 SING N N 77 
A1IWI C28 H29 SING N N 78 
A1IWI C30 H30 SING N N 79 
A1IWI C31 H31 SING N N 80 
A1IWI N5  H20 SING N N 81 
A1IWI O2  H26 SING N N 82 
# 
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 
A1IWI InChI            InChI                1.06  "InChI=1S/C32H32F2N6O4S/c1-20(41)32-31(25-17-23(33)7-10-27(25)36-32)28-19-40(38-37-28)18-21-11-14-39(15-12-21)16-13-35-45(43,44)24-8-5-22(6-9-24)30-26(34)3-2-4-29(30)42/h2-10,17,19,21,35-36,42H,11-16,18H2,1H3" 
A1IWI InChIKey         InChI                1.06  PDUWTNSNRYDIMZ-UHFFFAOYSA-N                                                                                                                                                                                       
A1IWI SMILES_CANONICAL CACTVS               3.385 "CC(=O)c1[nH]c2ccc(F)cc2c1c3cn(CC4CCN(CCN[S](=O)(=O)c5ccc(cc5)c6c(O)cccc6F)CC4)nn3"                                                                                                                               
A1IWI SMILES           CACTVS               3.385 "CC(=O)c1[nH]c2ccc(F)cc2c1c3cn(CC4CCN(CCN[S](=O)(=O)c5ccc(cc5)c6c(O)cccc6F)CC4)nn3"                                                                                                                               
A1IWI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)c1c(c2cc(ccc2[nH]1)F)c3cn(nn3)CC4CCN(CC4)CCNS(=O)(=O)c5ccc(cc5)c6c(cccc6F)O"                                                                                                                               
A1IWI SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)c1c(c2cc(ccc2[nH]1)F)c3cn(nn3)CC4CCN(CC4)CCNS(=O)(=O)c5ccc(cc5)c6c(cccc6F)O"                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1IWI 
_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}-[2-[4-[[4-(2-ethanoyl-5-fluoranyl-1~{H}-indol-3-yl)-1,2,3-triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-fluoranyl-6-oxidanyl-phenyl)benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IWI "Create component" 2024-12-13 PDBE 
A1IWI "Initial release"  2025-07-30 RCSB 
# 
