data_A1IHV
# 
_chem_comp.id                                    A1IHV 
_chem_comp.name                                  "[(1~{S},5~{R})-8-[(~{R})-(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                     A1IHV 
_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        9G0I 
_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 
A1IHV C4   C1  C 0 1 Y N N N N N -17.845 4.177 25.389 -5.585 -2.951 1.018  C4   A1IHV 1  
A1IHV C7   C2  C 0 1 Y N N N N N -16.705 6.660 25.415 -4.333 -4.291 -1.005 C7   A1IHV 2  
A1IHV C15  C3  C 0 1 Y N N N N N -23.042 4.394 30.925 -0.064 3.290  0.416  C15  A1IHV 3  
A1IHV C17  C4  C 0 1 Y N N N N N -22.572 4.156 33.283 0.440  5.521  1.126  C17  A1IHV 4  
A1IHV C21  C5  C 0 1 Y N N N N N -22.686 3.063 30.739 -0.459 3.771  -0.818 C21  A1IHV 5  
A1IHV C22  C6  C 0 1 Y N N N N N -24.880 5.105 29.423 1.085  1.138  0.088  C22  A1IHV 6  
A1IHV C26  C7  C 0 1 N N N N N N -28.229 4.001 26.806 4.629  -1.542 -0.288 C26  A1IHV 7  
A1IHV C2   C8  C 0 1 N N N N N N -20.158 5.115 25.115 -4.943 -0.741 0.052  C2   A1IHV 8  
A1IHV C3   C9  C 0 1 Y N N N N N -18.681 5.277 25.292 -4.942 -2.219 0.019  C3   A1IHV 9  
A1IHV N5   N1  N 0 1 Y N N N N N -16.510 4.265 25.494 -5.584 -4.268 0.988  N5   A1IHV 10 
A1IHV C11  C10 C 0 1 N N N N N N -20.418 4.501 27.527 -3.766 1.406  -0.057 C11  A1IHV 11 
A1IHV C14  C11 C 0 1 N N R N N N -23.444 5.256 29.762 -0.117 1.811  0.700  C14  A1IHV 12 
A1IHV C16  C12 C 0 1 Y N N N N N -22.978 4.929 32.211 0.386  4.165  1.388  C16  A1IHV 13 
A1IHV C19  C13 C 0 1 Y N N N N N -22.289 2.322 31.824 -0.405 5.129  -1.081 C19  A1IHV 14 
A1IHV C23  C14 C 0 1 Y N N N N N -25.565 4.011 28.988 2.313  1.012  0.644  C23  A1IHV 15 
A1IHV C25  C15 C 0 1 N N N N N N -27.947 3.658 28.260 4.474  -0.033 -0.090 C25  A1IHV 16 
A1IHV C12  C16 C 0 1 N N R N N N -21.150 5.335 28.555 -2.547 1.796  0.798  C12  A1IHV 17 
A1IHV C18  C17 C 0 1 Y N N N N N -22.219 2.829 33.094 0.045  6.004  -0.107 C18  A1IHV 18 
A1IHV C27  C18 C 0 1 Y N N N N N -27.032 3.915 25.890 6.077  -1.924 -0.118 C27  A1IHV 19 
A1IHV C34  C19 C 0 1 N N S N N N -23.035 5.552 27.179 -1.429 -0.217 0.382  C34  A1IHV 20 
A1IHV C35  C20 C 0 1 N N N N N N -22.477 6.966 27.309 -1.910 -0.310 1.873  C35  A1IHV 21 
A1IHV C36  C21 C 0 1 N N N N N N -21.208 6.819 28.180 -2.640 1.024  2.133  C36  A1IHV 22 
A1IHV C37  C22 C 0 1 N N N N N N -22.370 4.754 26.060 -2.557 -0.771 -0.506 C37  A1IHV 23 
A1IHV C6   C23 C 0 1 Y N N N N N -15.970 5.488 25.503 -4.988 -4.943 0.024  C6   A1IHV 24 
A1IHV C8   C24 C 0 1 N N N N N N -16.042 8.010 25.437 -3.658 -5.078 -2.098 C8   A1IHV 25 
A1IHV C9   C25 C 0 1 Y N N N N N -18.082 6.530 25.310 -4.295 -2.907 -1.014 C9   A1IHV 26 
A1IHV F20  F1  F 0 1 N N N N N N -22.015 1.009 31.639 -0.791 5.600  -2.287 F20  A1IHV 27 
A1IHV N10  N2  N 0 1 N N N N N N -20.915 4.812 26.190 -3.799 -0.061 -0.162 N10  A1IHV 28 
A1IHV N13  N3  N 0 1 N N N N N N -22.617 4.960 28.516 -1.342 1.244  0.121  N13  A1IHV 29 
A1IHV N24  N4  N 0 1 Y N N N N N -26.819 4.411 28.787 3.066  0.339  -0.256 N24  A1IHV 30 
A1IHV N32  N5  N 0 1 Y N N N N N -26.949 5.734 29.087 2.334  0.081  -1.283 N32  A1IHV 31 
A1IHV N33  N6  N 0 1 Y N N N N N -25.767 6.138 29.469 1.147  0.544  -1.109 N33  A1IHV 32 
A1IHV O1   O1  O 0 1 N N N N N N -20.645 5.243 24.014 -5.975 -0.139 0.273  O1   A1IHV 33 
A1IHV C28  C26 C 0 1 Y N N N N N -26.594 4.938 25.096 6.594  -2.269 1.063  C28  A1IHV 34 
A1IHV C30  C27 C 0 1 Y N N N N N -25.266 2.893 24.736 8.213  -2.311 -0.853 C30  A1IHV 35 
A1IHV C31  C28 C 0 1 Y N N N N N -26.259 2.731 25.681 6.970  -1.950 -1.175 C31  A1IHV 36 
A1IHV S29  S1  S 0 1 Y N N N N N -25.284 4.501 24.110 8.301  -2.647 0.871  S29  A1IHV 37 
A1IHV H4   H1  H 0 1 N N N N N N -18.292 3.194 25.380 -6.084 -2.434 1.824  H4   A1IHV 38 
A1IHV H17  H2  H 0 1 N N N N N N -22.530 4.588 34.272 0.791  6.203  1.886  H17  A1IHV 39 
A1IHV H21  H3  H 0 1 N N N N N N -22.721 2.619 29.755 -0.810 3.087  -1.577 H21  A1IHV 40 
A1IHV H26A H4  H 0 0 N N N N N N -28.617 5.030 26.766 4.025  -2.069 0.449  H26A A1IHV 41 
A1IHV H26B H5  H 0 0 N N N N N N -28.996 3.306 26.433 4.298  -1.813 -1.291 H26B A1IHV 42 
A1IHV H11A H6  H 0 0 N N N N N N -20.583 3.434 27.738 -4.679 1.762  0.421  H11A A1IHV 43 
A1IHV H11B H7  H 0 0 N N N N N N -19.342 4.723 27.577 -3.675 1.845  -1.050 H11B A1IHV 44 
A1IHV H14  H8  H 0 1 N N N N N N -23.265 6.305 30.040 -0.115 1.648  1.778  H14  A1IHV 45 
A1IHV H16  H9  H 0 1 N N N N N N -23.249 5.962 32.372 0.694  3.788  2.352  H16  A1IHV 46 
A1IHV H23  H10 H 0 1 N N N N N N -25.170 3.017 28.836 2.628  1.376  1.611  H23  A1IHV 47 
A1IHV H25B H11 H 0 0 N N N N N N -28.840 3.889 28.859 4.806  0.238  0.912  H25B A1IHV 48 
A1IHV H25A H12 H 0 0 N N N N N N -27.723 2.584 28.335 5.078  0.495  -0.828 H25A A1IHV 49 
A1IHV H12  H13 H 0 1 N N N N N N -20.727 5.196 29.561 -2.478 2.873  0.948  H12  A1IHV 50 
A1IHV H18  H14 H 0 1 N N N N N N -21.899 2.214 33.922 0.087  7.064  -0.311 H18  A1IHV 51 
A1IHV H34  H15 H 0 1 N N N N N N -24.129 5.562 27.068 -0.480 -0.729 0.223  H34  A1IHV 52 
A1IHV H35B H16 H 0 0 N N N N N N -22.221 7.373 26.320 -2.590 -1.153 2.000  H35B A1IHV 53 
A1IHV H35A H17 H 0 0 N N N N N N -23.208 7.626 27.799 -1.055 -0.408 2.542  H35A A1IHV 54 
A1IHV H36A H18 H 0 0 N N N N N N -20.313 7.108 27.610 -2.142 1.579  2.928  H36A A1IHV 55 
A1IHV H36B H19 H 0 0 N N N N N N -21.285 7.443 29.083 -3.682 0.841  2.394  H36B A1IHV 56 
A1IHV H37A H20 H 0 0 N N N N N N -22.665 5.177 25.088 -2.315 -0.604 -1.556 H37A A1IHV 57 
A1IHV H37B H21 H 0 0 N N N N N N -22.698 3.706 26.118 -2.680 -1.839 -0.322 H37B A1IHV 58 
A1IHV H6   H22 H 0 1 N N N N N N -14.896 5.568 25.584 -5.019 -6.023 0.034  H6   A1IHV 59 
A1IHV H8A  H23 H 0 1 N N N N N N -15.963 8.363 26.476 -4.365 -5.257 -2.908 H8A  A1IHV 60 
A1IHV H8B  H24 H 0 1 N N N N N N -15.036 7.932 24.999 -2.805 -4.515 -2.478 H8B  A1IHV 61 
A1IHV H8C  H25 H 0 1 N N N N N N -16.642 8.723 24.852 -3.314 -6.032 -1.699 H8C  A1IHV 62 
A1IHV H9   H26 H 0 1 N N N N N N -18.697 7.415 25.241 -3.788 -2.372 -1.803 H9   A1IHV 63 
A1IHV H28  H28 H 0 1 N N N N N N -27.036 5.923 25.096 6.048  -2.309 1.994  H28  A1IHV 64 
A1IHV H30  H29 H 0 1 N N N N N N -24.575 2.121 24.431 9.039  -2.387 -1.545 H30  A1IHV 65 
A1IHV H31  H30 H 0 1 N N N N N N -26.434 1.805 26.208 6.682  -1.696 -2.185 H31  A1IHV 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 
A1IHV O1  C2   DOUB N N 1  
A1IHV S29 C30  SING Y N 2  
A1IHV S29 C28  SING Y N 3  
A1IHV C30 C31  DOUB Y N 4  
A1IHV C28 C27  DOUB Y N 5  
A1IHV C2  C3   SING N N 6  
A1IHV C2  N10  SING N N 7  
A1IHV C3  C9   DOUB Y N 8  
A1IHV C3  C4   SING Y N 9  
A1IHV C9  C7   SING Y N 10 
A1IHV C4  N5   DOUB Y N 11 
A1IHV C7  C8   SING N N 12 
A1IHV C7  C6   DOUB Y N 13 
A1IHV N5  C6   SING Y N 14 
A1IHV C31 C27  SING Y N 15 
A1IHV C27 C26  SING N N 16 
A1IHV C37 N10  SING N N 17 
A1IHV C37 C34  SING N N 18 
A1IHV N10 C11  SING N N 19 
A1IHV C26 C25  SING N N 20 
A1IHV C34 C35  SING N N 21 
A1IHV C34 N13  SING N N 22 
A1IHV C35 C36  SING N N 23 
A1IHV C11 C12  SING N N 24 
A1IHV C36 C12  SING N N 25 
A1IHV C25 N24  SING N N 26 
A1IHV N13 C12  SING N N 27 
A1IHV N13 C14  SING N N 28 
A1IHV N24 C23  SING Y N 29 
A1IHV N24 N32  SING Y N 30 
A1IHV C23 C22  DOUB Y N 31 
A1IHV N32 N33  DOUB Y N 32 
A1IHV C22 N33  SING Y N 33 
A1IHV C22 C14  SING N N 34 
A1IHV C14 C15  SING N N 35 
A1IHV C21 C15  DOUB Y N 36 
A1IHV C21 C19  SING Y N 37 
A1IHV C15 C16  SING Y N 38 
A1IHV F20 C19  SING N N 39 
A1IHV C19 C18  DOUB Y N 40 
A1IHV C16 C17  DOUB Y N 41 
A1IHV C18 C17  SING Y N 42 
A1IHV C4  H4   SING N N 43 
A1IHV C17 H17  SING N N 44 
A1IHV C21 H21  SING N N 45 
A1IHV C26 H26A SING N N 46 
A1IHV C26 H26B SING N N 47 
A1IHV C11 H11A SING N N 48 
A1IHV C11 H11B SING N N 49 
A1IHV C14 H14  SING N N 50 
A1IHV C16 H16  SING N N 51 
A1IHV C23 H23  SING N N 52 
A1IHV C25 H25B SING N N 53 
A1IHV C25 H25A SING N N 54 
A1IHV C12 H12  SING N N 55 
A1IHV C18 H18  SING N N 56 
A1IHV C34 H34  SING N N 57 
A1IHV C35 H35B SING N N 58 
A1IHV C35 H35A SING N N 59 
A1IHV C36 H36A SING N N 60 
A1IHV C36 H36B SING N N 61 
A1IHV C37 H37A SING N N 62 
A1IHV C37 H37B SING N N 63 
A1IHV C6  H6   SING N N 64 
A1IHV C8  H8A  SING N N 65 
A1IHV C8  H8B  SING N N 66 
A1IHV C8  H8C  SING N N 67 
A1IHV C9  H9   SING N N 68 
A1IHV C28 H28  SING N N 69 
A1IHV C30 H30  SING N N 70 
A1IHV C31 H31  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 
A1IHV 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-/m1/s1" 
A1IHV InChIKey         InChI                1.06  SJCLQOKUUYZWNP-CMTIAEDTSA-N                                                                                                                                                                                       
A1IHV 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"                                                                                                                                     
A1IHV SMILES           CACTVS               3.385 "Cc1cncc(c1)C(=O)N2C[CH]3CC[CH](C2)N3[CH](c4cccc(F)c4)c5cn(CCc6cscc6)nn5"                                                                                                                                         
A1IHV 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"                                                                                                                                     
A1IHV 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           A1IHV 
_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-[(~{R})-(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 
A1IHV "Create component" 2024-07-09 PDBE 
A1IHV "Initial release"  2025-07-02 RCSB 
# 
