data_A1I1U
# 
_chem_comp.id                                    A1I1U 
_chem_comp.name                                  "8-[3-(6-cyano-1~{H}-indol-2-yl)-5-[[1-[2-(methylamino)phenyl]carbonylpiperidin-4-yl]amino]-1,2,4-triazol-1-yl]octanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H38 N8 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-13 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        582.696 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I1U 
_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        9IA6 
_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 
A1I1U C1  C1  C 0 1 Y N N N N N 0.018  5.512  -50.908 -4.797 -5.570 0.519  C1  A1I1U 1  
A1I1U C2  C2  C 0 1 Y N N N N N 0.414  4.183  -50.740 -5.961 -5.651 1.273  C2  A1I1U 2  
A1I1U C3  C3  C 0 1 Y N N N N N 1.472  3.863  -49.899 -6.956 -4.708 1.112  C3  A1I1U 3  
A1I1U N6  N1  N 0 1 Y N N N N N 9.066  12.906 -52.299 -1.933 4.086  -0.244 N6  A1I1U 4  
A1I1U C7  C4  C 0 1 N N N N N N 0.300  7.958  -50.376 -3.409 -4.427 -1.211 C7  A1I1U 5  
A1I1U C8  C5  C 0 1 N N N N N N 2.530  8.563  -51.370 -1.580 -3.112 -2.170 C8  A1I1U 6  
A1I1U C9  C6  C 0 1 N N N N N N 3.485  9.405  -50.537 -0.388 -2.606 -1.351 C9  A1I1U 7  
A1I1U C10 C7  C 0 1 N N N N N N 3.124  10.889 -50.633 -0.785 -1.322 -0.619 C10 A1I1U 8  
A1I1U C11 C8  C 0 1 N N N N N N 1.648  11.139 -50.348 -1.940 -1.616 0.341  C11 A1I1U 9  
A1I1U C12 C9  C 0 1 N N N N N N 0.773  10.219 -51.190 -3.150 -2.111 -0.459 C12 A1I1U 10 
A1I1U C13 C10 C 0 1 Y N N N N N 5.188  12.031 -50.131 0.449  0.529  0.447  C13 A1I1U 11 
A1I1U C14 C11 C 0 1 Y N N N N N 6.928  12.365 -51.251 -0.021 2.644  0.591  C14 A1I1U 12 
A1I1U C15 C12 C 0 1 N N N N N N 6.041  13.040 -47.949 2.633  0.467  1.700  C15 A1I1U 13 
A1I1U C16 C13 C 0 1 N N N N N N 6.693  12.040 -47.017 3.758  0.483  0.664  C16 A1I1U 14 
A1I1U C19 C14 C 0 1 N N N N N N 6.977  9.190  -45.291 7.362  -0.866 0.793  C19 A1I1U 15 
A1I1U C20 C15 C 0 1 N N N N N N 8.371  8.644  -45.389 8.488  -0.851 -0.243 C20 A1I1U 16 
A1I1U C21 C16 C 0 1 N N N N N N 8.714  7.668  -44.278 9.727  -1.533 0.340  C21 A1I1U 17 
A1I1U C22 C17 C 0 1 N N N N N N 9.972  6.895  -44.550 10.836 -1.518 -0.680 C22 A1I1U 18 
A1I1U C24 C18 C 0 1 Y N N N N N 7.627  11.902 -53.696 -0.326 5.125  0.900  C24 A1I1U 19 
A1I1U C27 C19 C 0 1 Y N N N N N 10.559 12.334 -56.099 -2.466 8.162  0.260  C27 A1I1U 20 
A1I1U C30 C20 C 0 1 Y N N N N N 9.716  12.789 -53.508 -2.295 5.416  -0.190 C30 A1I1U 21 
A1I1U C31 C21 C 0 1 N N N N N N 12.733 13.363 -55.581 -4.594 8.229  -0.959 C31 A1I1U 22 
A1I1U N7  N2  N 0 1 N N N N N N 13.777 13.675 -55.923 -5.485 8.811  -1.357 N7  A1I1U 23 
A1I1U C28 C22 C 0 1 Y N N N N N 11.411 12.958 -55.180 -3.470 7.496  -0.458 C28 A1I1U 24 
A1I1U C26 C23 C 0 1 Y N N N N N 9.285  11.945 -55.718 -1.393 7.476  0.742  C26 A1I1U 25 
A1I1U C29 C24 C 0 1 Y N N N N N 10.996 13.192 -53.870 -3.382 6.123  -0.681 C29 A1I1U 26 
A1I1U C25 C25 C 0 1 Y N N N N N 8.835  12.164 -54.413 -1.291 6.094  0.531  C25 A1I1U 27 
A1I1U C23 C26 C 0 1 Y N N N N N 7.804  12.365 -52.416 -0.741 3.924  0.424  C23 A1I1U 28 
A1I1U N3  N3  N 0 1 Y N N N N N 5.669  11.837 -51.351 -0.426 1.452  0.122  N3  A1I1U 29 
A1I1U N4  N4  N 0 1 Y N N N N N 7.241  12.857 -50.058 1.122  2.484  1.222  N4  A1I1U 30 
A1I1U N5  N5  N 0 1 Y N N N N N 6.104  12.632 -49.349 1.446  1.120  1.141  N5  A1I1U 31 
A1I1U C17 C27 C 0 1 N N N N N N 5.762  10.913 -46.699 4.997  -0.199 1.247  C17 A1I1U 32 
A1I1U C18 C28 C 0 1 N N N N N N 6.437  9.565  -46.646 6.123  -0.184 0.210  C18 A1I1U 33 
A1I1U O2  O1  O 0 1 N N N N N N 9.891  5.624  -44.199 12.026 -2.065 -0.387 O2  A1I1U 34 
A1I1U O1  O2  O 0 1 N N N N N N 10.968 7.398  -45.050 10.654 -1.013 -1.763 O1  A1I1U 35 
A1I1U N2  N6  N 0 1 N N N N N N 3.960  11.673 -49.742 0.362  -0.817 0.139  N2  A1I1U 36 
A1I1U N1  N7  N 0 1 N N N N N N 1.154  8.827  -50.945 -2.738 -3.260 -1.277 N1  A1I1U 37 
A1I1U O   O3  O 0 1 N N N N N N -0.800 8.299  -49.983 -3.000 -5.399 -1.816 O   A1I1U 38 
A1I1U C6  C29 C 0 1 Y N N N N N 0.716  6.523  -50.214 -4.639 -4.524 -0.404 C6  A1I1U 39 
A1I1U N   N8  N 0 1 N N N N N N -1.031 5.827  -51.740 -3.793 -6.514 0.683  N   A1I1U 40 
A1I1U C   C30 C 0 1 N N N N N N -1.843 4.828  -52.411 -4.007 -7.667 1.561  C   A1I1U 41 
A1I1U C5  C31 C 0 1 Y N N N N N 1.777  6.176  -49.373 -5.655 -3.578 -0.555 C5  A1I1U 42 
A1I1U C4  C32 C 0 1 Y N N N N N 2.150  4.851  -49.225 -6.803 -3.675 0.202  C4  A1I1U 43 
A1I1U H5  H1  H 0 1 N N N N N N -0.107 3.398  -51.268 -6.089 -6.453 1.985  H5  A1I1U 44 
A1I1U H6  H2  H 0 1 N N N N N N 1.764  2.831  -49.774 -7.859 -4.775 1.700  H6  A1I1U 45 
A1I1U H   H3  H 0 1 N N N N N N 9.448  13.317 -51.471 -2.437 3.381  -0.678 H   A1I1U 46 
A1I1U H10 H4  H 0 1 N N N N N N 2.760  7.497  -51.227 -1.814 -2.395 -2.956 H10 A1I1U 47 
A1I1U H9  H5  H 0 1 N N N N N N 2.642  8.823  -52.433 -1.334 -4.076 -2.615 H9  A1I1U 48 
A1I1U H12 H6  H 0 1 N N N N N N 3.424  9.086  -49.486 -0.098 -3.364 -0.624 H12 A1I1U 49 
A1I1U H11 H7  H 0 1 N N N N N N 4.511  9.259  -50.906 0.450  -2.401 -2.017 H11 A1I1U 50 
A1I1U H13 H8  H 0 1 N N N N N N 3.321  11.210 -51.667 -1.099 -0.572 -1.346 H13 A1I1U 51 
A1I1U H15 H9  H 0 1 N N N N N N 1.449  10.951 -49.283 -1.636 -2.384 1.052  H15 A1I1U 52 
A1I1U H14 H10 H 0 1 N N N N N N 1.406  12.185 -50.587 -2.207 -0.707 0.879  H14 A1I1U 53 
A1I1U H17 H11 H 0 1 N N N N N N -0.282 10.364 -50.916 -3.941 -2.416 0.226  H17 A1I1U 54 
A1I1U H16 H12 H 0 1 N N N N N N 0.911  10.455 -52.255 -3.513 -1.312 -1.104 H16 A1I1U 55 
A1I1U H19 H13 H 0 1 N N N N N N 6.554  14.007 -47.841 2.392  -0.564 1.959  H19 A1I1U 56 
A1I1U H20 H14 H 0 1 N N N N N N 4.985  13.151 -47.662 2.954  1.001  2.594  H20 A1I1U 57 
A1I1U H21 H15 H 0 1 N N N N N N 7.595  11.635 -47.499 3.436  -0.051 -0.231 H21 A1I1U 58 
A1I1U H22 H16 H 0 1 N N N N N N 6.973  12.549 -46.083 3.999  1.513  0.404  H22 A1I1U 59 
A1I1U H27 H17 H 0 1 N N N N N N 6.987  10.084 -44.650 7.121  -1.897 1.053  H27 A1I1U 60 
A1I1U H28 H18 H 0 1 N N N N N N 6.324  8.426  -44.844 7.684  -0.332 1.688  H28 A1I1U 61 
A1I1U H29 H19 H 0 1 N N N N N N 8.476  8.126  -46.354 8.166  -1.385 -1.137 H29 A1I1U 62 
A1I1U H30 H20 H 0 1 N N N N N N 9.079  9.485  -45.346 8.729  0.180  -0.502 H30 A1I1U 63 
A1I1U H32 H21 H 0 1 N N N N N N 8.843  8.232  -43.342 10.049 -0.999 1.234  H32 A1I1U 64 
A1I1U H31 H22 H 0 1 N N N N N N 7.882  6.957  -44.166 9.486  -2.564 0.600  H31 A1I1U 65 
A1I1U H34 H23 H 0 1 N N N N N N 6.740  11.428 -54.088 0.579  5.310  1.460  H34 A1I1U 66 
A1I1U H36 H24 H 0 1 N N N N N N 10.896 12.155 -57.109 -2.545 9.225  0.432  H36 A1I1U 67 
A1I1U H35 H25 H 0 1 N N N N N N 8.634  11.468 -56.436 -0.624 7.996  1.294  H35 A1I1U 68 
A1I1U H37 H26 H 0 1 N N N N N N 11.650 13.672 -53.157 -4.156 5.612  -1.235 H37 A1I1U 69 
A1I1U H24 H27 H 0 1 N N N N N N 5.301  11.109 -45.720 5.319  0.334  2.141  H24 A1I1U 70 
A1I1U H23 H28 H 0 1 N N N N N N 4.980  10.880 -47.472 4.756  -1.230 1.506  H23 A1I1U 71 
A1I1U H26 H29 H 0 1 N N N N N N 5.704  8.802  -46.947 6.364  0.847  -0.049 H26 A1I1U 72 
A1I1U H25 H30 H 0 1 N N N N N N 7.274  9.572  -47.360 5.801  -0.718 -0.684 H25 A1I1U 73 
A1I1U H33 H31 H 0 1 N N N N N N 10.711 5.188  -44.396 12.706 -2.031 -1.073 H33 A1I1U 74 
A1I1U H18 H32 H 0 1 N N N N N N 3.461  12.517 -49.543 1.061  -1.426 0.424  H18 A1I1U 75 
A1I1U H4  H33 H 0 1 N N N N N N -0.645 6.398  -52.464 -2.949 -6.411 0.216  H4  A1I1U 76 
A1I1U H1  H34 H 0 1 N N N N N N -2.614 5.327  -53.016 -3.115 -8.293 1.563  H1  A1I1U 77 
A1I1U H3  H35 H 0 1 N N N N N N -1.204 4.215  -53.064 -4.209 -7.319 2.575  H3  A1I1U 78 
A1I1U H2  H36 H 0 1 N N N N N N -2.326 4.184  -51.661 -4.857 -8.246 1.200  H2  A1I1U 79 
A1I1U H8  H37 H 0 1 N N N N N N 2.309  6.947  -48.835 -5.541 -2.770 -1.263 H8  A1I1U 80 
A1I1U H7  H38 H 0 1 N N N N N N 2.976  4.593  -48.578 -7.587 -2.942 0.084  H7  A1I1U 81 
# 
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 
A1I1U C   N   SING N N 1  
A1I1U N   C1  SING N N 2  
A1I1U C1  C2  DOUB Y N 3  
A1I1U C2  C3  SING Y N 4  
A1I1U C3  C4  DOUB Y N 5  
A1I1U C4  C5  SING Y N 6  
A1I1U C5  C6  DOUB Y N 7  
A1I1U C1  C6  SING Y N 8  
A1I1U C6  C7  SING N N 9  
A1I1U O   C7  DOUB N N 10 
A1I1U C7  N1  SING N N 11 
A1I1U N1  C8  SING N N 12 
A1I1U C8  C9  SING N N 13 
A1I1U C9  C10 SING N N 14 
A1I1U C11 C10 SING N N 15 
A1I1U C12 C11 SING N N 16 
A1I1U N1  C12 SING N N 17 
A1I1U C10 N2  SING N N 18 
A1I1U N2  C13 SING N N 19 
A1I1U C13 N3  DOUB Y N 20 
A1I1U N3  C14 SING Y N 21 
A1I1U N4  C14 DOUB Y N 22 
A1I1U N5  N4  SING Y N 23 
A1I1U C13 N5  SING Y N 24 
A1I1U C15 N5  SING N N 25 
A1I1U C16 C15 SING N N 26 
A1I1U C17 C16 SING N N 27 
A1I1U C18 C17 SING N N 28 
A1I1U C19 C18 SING N N 29 
A1I1U C20 C19 SING N N 30 
A1I1U C21 C20 SING N N 31 
A1I1U C22 C21 SING N N 32 
A1I1U O1  C22 DOUB N N 33 
A1I1U O2  C22 SING N N 34 
A1I1U C14 C23 SING N N 35 
A1I1U C23 C24 DOUB Y N 36 
A1I1U C24 C25 SING Y N 37 
A1I1U C25 C26 DOUB Y N 38 
A1I1U C26 C27 SING Y N 39 
A1I1U C27 C28 DOUB Y N 40 
A1I1U C29 C28 SING Y N 41 
A1I1U C30 C29 DOUB Y N 42 
A1I1U C25 C30 SING Y N 43 
A1I1U N6  C30 SING Y N 44 
A1I1U C23 N6  SING Y N 45 
A1I1U C28 C31 SING N N 46 
A1I1U C31 N7  TRIP N N 47 
A1I1U C2  H5  SING N N 48 
A1I1U C3  H6  SING N N 49 
A1I1U N6  H   SING N N 50 
A1I1U C8  H10 SING N N 51 
A1I1U C8  H9  SING N N 52 
A1I1U C9  H12 SING N N 53 
A1I1U C9  H11 SING N N 54 
A1I1U C10 H13 SING N N 55 
A1I1U C11 H15 SING N N 56 
A1I1U C11 H14 SING N N 57 
A1I1U C12 H17 SING N N 58 
A1I1U C12 H16 SING N N 59 
A1I1U C15 H19 SING N N 60 
A1I1U C15 H20 SING N N 61 
A1I1U C16 H21 SING N N 62 
A1I1U C16 H22 SING N N 63 
A1I1U C19 H27 SING N N 64 
A1I1U C19 H28 SING N N 65 
A1I1U C20 H29 SING N N 66 
A1I1U C20 H30 SING N N 67 
A1I1U C21 H32 SING N N 68 
A1I1U C21 H31 SING N N 69 
A1I1U C24 H34 SING N N 70 
A1I1U C27 H36 SING N N 71 
A1I1U C26 H35 SING N N 72 
A1I1U C29 H37 SING N N 73 
A1I1U C17 H24 SING N N 74 
A1I1U C17 H23 SING N N 75 
A1I1U C18 H26 SING N N 76 
A1I1U C18 H25 SING N N 77 
A1I1U O2  H33 SING N N 78 
A1I1U N2  H18 SING N N 79 
A1I1U N   H4  SING N N 80 
A1I1U C   H1  SING N N 81 
A1I1U C   H3  SING N N 82 
A1I1U C   H2  SING N N 83 
A1I1U C5  H8  SING N N 84 
A1I1U C4  H7  SING N N 85 
# 
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 
A1I1U InChI            InChI                1.06  "InChI=1S/C32H38N8O3/c1-34-26-10-7-6-9-25(26)31(43)39-17-14-24(15-18-39)35-32-37-30(28-20-23-13-12-22(21-33)19-27(23)36-28)38-40(32)16-8-4-2-3-5-11-29(41)42/h6-7,9-10,12-13,19-20,24,34,36H,2-5,8,11,14-18H2,1H3,(H,41,42)(H,35,37,38)" 
A1I1U InChIKey         InChI                1.06  WBICXYXVRCCAGF-UHFFFAOYSA-N                                                                                                                                                                                                              
A1I1U SMILES_CANONICAL CACTVS               3.385 "CNc1ccccc1C(=O)N2CCC(CC2)Nc3nc(nn3CCCCCCCC(O)=O)c4[nH]c5cc(ccc5c4)C#N"                                                                                                                                                                  
A1I1U SMILES           CACTVS               3.385 "CNc1ccccc1C(=O)N2CCC(CC2)Nc3nc(nn3CCCCCCCC(O)=O)c4[nH]c5cc(ccc5c4)C#N"                                                                                                                                                                  
A1I1U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNc1ccccc1C(=O)N2CCC(CC2)Nc3nc(nn3CCCCCCCC(=O)O)c4cc5ccc(cc5[nH]4)C#N"                                                                                                                                                                  
A1I1U SMILES           "OpenEye OEToolkits" 2.0.7 "CNc1ccccc1C(=O)N2CCC(CC2)Nc3nc(nn3CCCCCCCC(=O)O)c4cc5ccc(cc5[nH]4)C#N"                                                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1I1U 
_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        "8-[3-(6-cyano-1~{H}-indol-2-yl)-5-[[1-[2-(methylamino)phenyl]carbonylpiperidin-4-yl]amino]-1,2,4-triazol-1-yl]octanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I1U "Create component" 2025-02-13 PDBE 
A1I1U "Initial release"  2025-11-12 RCSB 
# 
