data_A1IHT
# 
_chem_comp.id                                    A1IHT 
_chem_comp.name                                  "[(1~{S},5~{R})-8-[(~{S})-(3-fluorophenyl)-[1-(2-thiophen-3-ylethyl)-1,2,3-triazol-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-(5-methylpyridin-3-yl)methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H29 F N6 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-09 
_chem_comp.pdbx_modified_date                    2025-06-27 
_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                        516.633 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IHT 
_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        9G0H 
_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 
A1IHT C11  C1  C 0 1 N N N N N N -20.879 4.936 27.396 3.256  -1.501 -0.414 C11  A1IHT 1  
A1IHT C12  C2  C 0 1 N N R N N N -21.409 5.994 28.349 2.897  -2.035 0.984  C12  A1IHT 2  
A1IHT C14  C3  C 0 1 N N S N N N -23.741 4.785 28.830 0.628  -1.485 0.270  C14  A1IHT 3  
A1IHT C15  C4  C 0 1 Y N N N N N -23.302 4.349 30.214 0.289  -2.925 -0.012 C15  A1IHT 4  
A1IHT C16  C5  C 0 1 Y N N N N N -23.222 5.261 31.259 0.121  -3.814 1.034  C16  A1IHT 5  
A1IHT C17  C6  C 0 1 Y N N N N N -22.826 4.855 32.522 -0.190 -5.136 0.776  C17  A1IHT 6  
A1IHT C18  C7  C 0 1 Y N N N N N -22.503 3.529 32.763 -0.333 -5.571 -0.528 C18  A1IHT 7  
A1IHT C19  C8  C 0 1 Y N N N N N -22.591 2.650 31.716 -0.165 -4.682 -1.576 C19  A1IHT 8  
A1IHT C2   C9  C 0 1 N N N N N N -20.473 5.407 24.963 4.374  0.631  -0.871 C2   A1IHT 9  
A1IHT C21  C10 C 0 1 Y N N N N N -22.979 3.019 30.453 0.140  -3.357 -1.316 C21  A1IHT 10 
A1IHT C22  C11 C 0 1 Y N N N N N -25.206 5.116 28.792 -0.623 -0.741 0.659  C22  A1IHT 11 
A1IHT C23  C12 C 0 1 Y N N N N N -26.224 4.533 28.097 -1.526 -0.180 -0.179 C23  A1IHT 12 
A1IHT C25  C13 C 0 1 N N N N N N -28.654 5.164 27.814 -3.663 1.097  0.140  C25  A1IHT 13 
A1IHT C26  C14 C 0 1 N N N N N N -29.050 6.405 27.027 -4.918 0.459  0.740  C26  A1IHT 14 
A1IHT C27  C15 C 0 1 Y N N N N N -27.977 6.827 26.057 -6.137 1.202  0.259  C27  A1IHT 15 
A1IHT C28  C16 C 0 1 Y N N N N N -27.290 8.005 26.104 -6.791 0.866  -0.854 C28  A1IHT 16 
A1IHT C3   C17 C 0 1 Y N N N N N -18.994 5.467 25.185 4.473  2.098  -0.717 C3   A1IHT 17 
A1IHT C30  C18 C 0 1 Y N N N N N -26.531 6.592 24.234 -7.753 2.823  0.385  C30  A1IHT 18 
A1IHT C31  C19 C 0 1 Y N N N N N -27.533 6.014 24.972 -6.668 2.283  0.943  C31  A1IHT 19 
A1IHT C34  C20 C 0 1 N N S N N N -23.183 6.515 26.920 1.959  -0.007 1.677  C34  A1IHT 20 
A1IHT C35  C21 C 0 1 N N N N N N -22.303 7.767 26.928 3.321  -0.120 2.450  C35  A1IHT 21 
A1IHT C36  C22 C 0 1 N N N N N N -21.124 7.420 27.867 3.924  -1.462 1.987  C36  A1IHT 22 
A1IHT C37  C23 C 0 1 N N N N N N -22.727 5.476 25.906 2.242  0.693  0.336  C37  A1IHT 23 
A1IHT C4   C24 C 0 1 Y N N N N N -18.207 4.337 25.358 5.679  2.693  -0.343 C4   A1IHT 24 
A1IHT C6   C25 C 0 1 Y N N N N N -16.285 5.576 25.480 4.734  4.793  -0.415 C6   A1IHT 25 
A1IHT C7   C26 C 0 1 Y N N N N N -16.966 6.772 25.317 3.505  4.282  -0.793 C7   A1IHT 26 
A1IHT C8   C27 C 0 1 N N N N N N -16.250 8.099 25.294 2.336  5.204  -1.027 C8   A1IHT 27 
A1IHT C9   C28 C 0 1 Y N N N N N -18.342 6.694 25.170 3.360  2.915  -0.951 C9   A1IHT 28 
A1IHT F20  F1  F 0 1 N N N N N N -22.278 1.343 31.935 -0.305 -5.107 -2.851 F20  A1IHT 29 
A1IHT N10  N1  N 0 1 N N N N N N -21.286 5.258 26.027 3.331  -0.034 -0.337 N10  A1IHT 30 
A1IHT N13  N2  N 0 1 N N N N N N -22.928 5.965 28.312 1.600  -1.417 1.370  N13  A1IHT 31 
A1IHT N24  N3  N 0 1 Y N N N N N -27.305 5.286 28.362 -2.477 0.375  0.607  N24  A1IHT 32 
A1IHT N32  N4  N 0 1 Y N N N N N -26.992 6.298 29.188 -2.161 0.158  1.836  N32  A1IHT 33 
A1IHT N33  N5  N 0 1 Y N N N N N -25.712 6.195 29.451 -1.064 -0.510 1.901  N33  A1IHT 34 
A1IHT N5   N6  N 0 1 Y N N N N N -16.876 4.376 25.503 5.767  4.000  -0.206 N5   A1IHT 35 
A1IHT O1   O1  O 0 1 N N N N N N -20.912 5.518 23.833 5.234  0.025  -1.480 O1   A1IHT 36 
A1IHT S29  S1  S 0 1 Y N N N N N -26.131 8.130 24.864 -8.153 1.952  -1.090 S29  A1IHT 37 
A1IHT H11A H1  H 0 0 N N N N N N -21.286 3.954 27.677 4.220  -1.903 -0.725 H11A A1IHT 38 
A1IHT H11B H2  H 0 0 N N N N N N -19.781 4.908 27.454 2.487  -1.794 -1.129 H11B A1IHT 39 
A1IHT H12  H3  H 0 1 N N N N N N -21.031 5.838 29.370 2.858  -3.124 1.010  H12  A1IHT 40 
A1IHT H14  H4  H 0 1 N N N N N N -23.570 3.941 28.146 1.058  -1.031 -0.623 H14  A1IHT 41 
A1IHT H16  H5  H 0 1 N N N N N N -23.471 6.297 31.084 0.234  -3.475 2.053  H16  A1IHT 42 
A1IHT H17  H6  H 0 1 N N N N N N -22.768 5.576 33.324 -0.321 -5.829 1.594  H17  A1IHT 43 
A1IHT H18  H7  H 0 1 N N N N N N -22.192 3.200 33.744 -0.576 -6.604 -0.729 H18  A1IHT 44 
A1IHT H21  H8  H 0 1 N N N N N N -23.032 2.289 29.659 0.267  -2.662 -2.133 H21  A1IHT 45 
A1IHT H23  H9  H 0 1 N N N N N N -26.173 3.656 27.469 -1.493 -0.176 -1.259 H23  A1IHT 46 
A1IHT H25B H10 H 0 0 N N N N N N -29.365 5.024 28.642 -3.714 1.047  -0.948 H25B A1IHT 47 
A1IHT H25A H11 H 0 0 N N N N N N -28.691 4.290 27.147 -3.600 2.139  0.453  H25A A1IHT 48 
A1IHT H26A H12 H 0 0 N N N N N N -29.234 7.229 27.732 -4.981 -0.583 0.427  H26A A1IHT 49 
A1IHT H26B H13 H 0 0 N N N N N N -29.971 6.190 26.466 -4.866 0.510  1.827  H26B A1IHT 50 
A1IHT H28  H14 H 0 1 N N N N N N -27.462 8.772 26.845 -6.523 0.051  -1.510 H28  A1IHT 51 
A1IHT H30  H15 H 0 1 N N N N N N -26.060 6.138 23.374 -8.299 3.669  0.776  H30  A1IHT 52 
A1IHT H31  H16 H 0 1 N N N N N N -27.945 5.040 24.753 -6.240 2.657  1.861  H31  A1IHT 53 
A1IHT H34  H17 H 0 1 N N N N N N -24.243 6.774 26.779 1.194  0.503  2.263  H34  A1IHT 54 
A1IHT H35B H18 H 0 0 N N N N N N -21.938 7.990 25.915 3.977  0.710  2.185  H35B A1IHT 55 
A1IHT H35A H19 H 0 0 N N N N N N -22.863 8.631 27.314 3.146  -0.138 3.526  H35A A1IHT 56 
A1IHT H36A H20 H 0 0 N N N N N N -20.170 7.460 27.321 4.042  -2.137 2.835  H36A A1IHT 57 
A1IHT H36B H21 H 0 0 N N N N N N -21.089 8.116 28.718 4.882  -1.298 1.495  H36B A1IHT 58 
A1IHT H37A H22 H 0 0 N N N N N N -22.958 5.832 24.891 1.347  0.674  -0.285 H37A A1IHT 59 
A1IHT H37B H23 H 0 0 N N N N N N -23.256 4.529 26.092 2.544  1.725  0.516  H37B A1IHT 60 
A1IHT H4   H24 H 0 1 N N N N N N -18.694 3.373 25.377 6.547  2.076  -0.163 H4   A1IHT 61 
A1IHT H6   H25 H 0 1 N N N N N N -15.212 5.615 25.595 4.850  5.860  -0.291 H6   A1IHT 62 
A1IHT H8C  H26 H 0 1 N N N N N N -16.188 8.501 26.316 2.322  5.515  -2.071 H8C  A1IHT 63 
A1IHT H8A  H27 H 0 1 N N N N N N -15.235 7.961 24.892 1.409  4.682  -0.790 H8A  A1IHT 64 
A1IHT H8B  H28 H 0 1 N N N N N N -16.804 8.804 24.656 2.432  6.082  -0.387 H8B  A1IHT 65 
A1IHT H9   H29 H 0 1 N N N N N N -18.916 7.600 25.042 2.412  2.489  -1.246 H9   A1IHT 66 
# 
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 
A1IHT O1  C2   DOUB N N 1  
A1IHT C30 S29  SING Y N 2  
A1IHT C30 C31  DOUB Y N 3  
A1IHT S29 C28  SING Y N 4  
A1IHT C2  C3   SING N N 5  
A1IHT C2  N10  SING N N 6  
A1IHT C31 C27  SING Y N 7  
A1IHT C9  C3   DOUB Y N 8  
A1IHT C9  C7   SING Y N 9  
A1IHT C3  C4   SING Y N 10 
A1IHT C8  C7   SING N N 11 
A1IHT C7  C6   DOUB Y N 12 
A1IHT C4  N5   DOUB Y N 13 
A1IHT C6  N5   SING Y N 14 
A1IHT C37 N10  SING N N 15 
A1IHT C37 C34  SING N N 16 
A1IHT N10 C11  SING N N 17 
A1IHT C27 C28  DOUB Y N 18 
A1IHT C27 C26  SING N N 19 
A1IHT C34 C35  SING N N 20 
A1IHT C34 N13  SING N N 21 
A1IHT C35 C36  SING N N 22 
A1IHT C26 C25  SING N N 23 
A1IHT C11 C12  SING N N 24 
A1IHT C25 N24  SING N N 25 
A1IHT C36 C12  SING N N 26 
A1IHT C23 N24  SING Y N 27 
A1IHT C23 C22  DOUB Y N 28 
A1IHT N13 C12  SING N N 29 
A1IHT N13 C14  SING N N 30 
A1IHT N24 N32  SING Y N 31 
A1IHT C22 C14  SING N N 32 
A1IHT C22 N33  SING Y N 33 
A1IHT C14 C15  SING N N 34 
A1IHT N32 N33  DOUB Y N 35 
A1IHT C15 C21  DOUB Y N 36 
A1IHT C15 C16  SING Y N 37 
A1IHT C21 C19  SING Y N 38 
A1IHT C16 C17  DOUB Y N 39 
A1IHT C19 F20  SING N N 40 
A1IHT C19 C18  DOUB Y N 41 
A1IHT C17 C18  SING Y N 42 
A1IHT C11 H11A SING N N 43 
A1IHT C11 H11B SING N N 44 
A1IHT C12 H12  SING N N 45 
A1IHT C14 H14  SING N N 46 
A1IHT C16 H16  SING N N 47 
A1IHT C17 H17  SING N N 48 
A1IHT C18 H18  SING N N 49 
A1IHT C21 H21  SING N N 50 
A1IHT C23 H23  SING N N 51 
A1IHT C25 H25B SING N N 52 
A1IHT C25 H25A SING N N 53 
A1IHT C26 H26A SING N N 54 
A1IHT C26 H26B SING N N 55 
A1IHT C28 H28  SING N N 56 
A1IHT C30 H30  SING N N 57 
A1IHT C31 H31  SING N N 58 
A1IHT C34 H34  SING N N 59 
A1IHT C35 H35B SING N N 60 
A1IHT C35 H35A SING N N 61 
A1IHT C36 H36A SING N N 62 
A1IHT C36 H36B SING N N 63 
A1IHT C37 H37A SING N N 64 
A1IHT C37 H37B SING N N 65 
A1IHT C4  H4   SING N N 66 
A1IHT C6  H6   SING N N 67 
A1IHT C8  H8C  SING N N 68 
A1IHT C8  H8A  SING N N 69 
A1IHT C8  H8B  SING N N 70 
A1IHT C9  H9   SING N N 71 
# 
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 
A1IHT InChI            InChI                1.06  "InChI=1S/C28H29FN6OS/c1-19-11-22(14-30-13-19)28(36)33-15-24-5-6-25(16-33)35(24)27(21-3-2-4-23(29)12-21)26-17-34(32-31-26)9-7-20-8-10-37-18-20/h2-4,8,10-14,17-18,24-25,27H,5-7,9,15-16H2,1H3/t24-,25+,27-/m0/s1" 
A1IHT InChIKey         InChI                1.06  SJCLQOKUUYZWNP-WEWMWRJBSA-N                                                                                                                                                                                       
A1IHT SMILES_CANONICAL CACTVS               3.385 "Cc1cncc(c1)C(=O)N2C[C@@H]3CC[C@H](C2)N3[C@@H](c4cccc(F)c4)c5cn(CCc6cscc6)nn5"                                                                                                                                    
A1IHT SMILES           CACTVS               3.385 "Cc1cncc(c1)C(=O)N2C[CH]3CC[CH](C2)N3[CH](c4cccc(F)c4)c5cn(CCc6cscc6)nn5"                                                                                                                                         
A1IHT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cnc1)C(=O)N2C[C@H]3CC[C@@H](C2)N3[C@@H](c4cccc(c4)F)c5cn(nn5)CCc6ccsc6"                                                                                                                                    
A1IHT SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(cnc1)C(=O)N2CC3CCC(C2)N3C(c4cccc(c4)F)c5cn(nn5)CCc6ccsc6"                                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1IHT 
_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        "[(1~{S},5~{R})-8-[(~{S})-(3-fluorophenyl)-[1-(2-thiophen-3-ylethyl)-1,2,3-triazol-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-(5-methylpyridin-3-yl)methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IHT "Create component" 2024-07-09 PDBE 
A1IHT "Initial release"  2025-07-02 RCSB 
# 
