data_A1I1C
# 
_chem_comp.id                                    A1I1C 
_chem_comp.name                                  "[2-(4-cyclopentylpyridin-3-yl)-1,3-benzoxazol-6-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H30 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-06 
_chem_comp.pdbx_modified_date                    2025-12-05 
_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                        494.588 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I1C 
_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        9I9C 
_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 
A1I1C C4  C1  C 0 1 N N N N N N 31.642 21.096 -7.513  -3.314  -1.093 0.026  C4  A1I1C 1  
A1I1C C5  C2  C 0 1 N N N N N N 30.695 20.047 -8.133  -3.654  -0.875 -1.447 C5  A1I1C 2  
A1I1C C6  C3  C 0 1 N N N N N N 29.743 21.226 -8.443  -4.874  -1.783 -1.210 C6  A1I1C 3  
A1I1C C8  C4  C 0 1 Y N N N N N 27.552 21.193 -9.687  -6.400  -0.691 0.461  C8  A1I1C 4  
A1I1C C10 C5  C 0 1 Y N N N N N 28.295 20.567 -11.540 -7.984  -0.010 -0.842 C10 A1I1C 5  
A1I1C C13 C6  C 0 1 N N N N N N 28.069 18.731 -13.352 -10.576 0.084  -0.717 C13 A1I1C 6  
A1I1C C15 C7  C 0 1 N N N N N N 31.008 22.112 -8.492  -4.091  -2.407 -0.040 C15 A1I1C 7  
A1I1C C17 C8  C 0 1 Y N N N N N 35.107 20.696 -4.852  0.001   1.356  1.235  C17 A1I1C 8  
A1I1C C20 C9  C 0 1 Y N N N N N 37.836 20.183 -4.972  2.770   1.289  1.101  C20 A1I1C 9  
A1I1C C21 C10 C 0 1 Y N N N N N 37.021 19.311 -4.255  2.107   2.500  1.333  C21 A1I1C 10 
A1I1C C22 C11 C 0 1 Y N N N N N 35.660 19.575 -4.200  0.746   2.531  1.399  C22 A1I1C 11 
A1I1C C24 C12 C 0 1 Y N N N N N 39.358 21.260 -5.946  4.159   -0.339 0.759  C24 A1I1C 12 
A1I1C C26 C13 C 0 1 Y N N N N N 40.645 22.477 -7.647  5.646   -2.280 1.264  C26 A1I1C 13 
A1I1C C28 C14 C 0 1 Y N N N N N 42.908 22.721 -7.629  7.722   -2.517 0.292  C28 A1I1C 14 
A1I1C C1  C15 C 0 1 N N N N N N 33.648 20.976 -4.788  -1.472  1.403  1.309  C1  A1I1C 15 
A1I1C C11 C16 C 0 1 N N N N N N 28.338 20.160 -12.979 -9.270  0.632  -1.296 C11 A1I1C 16 
A1I1C C12 C17 C 0 1 N N N N N N 27.039 19.784 -13.626 -10.053 1.450  -0.267 C12 A1I1C 17 
A1I1C C16 C18 C 0 1 N N N N N N 33.162 20.904 -7.377  -3.634  -0.033 1.081  C16 A1I1C 18 
A1I1C C18 C19 C 0 1 Y N N N N N 35.932 21.558 -5.565  0.649   0.143  0.997  C18 A1I1C 19 
A1I1C C19 C20 C 0 1 Y N N N N N 37.266 21.273 -5.601  2.028   0.106  0.930  C19 A1I1C 20 
A1I1C C25 C21 C 0 1 Y N N N N N 40.646 21.723 -6.468  5.420   -1.087 0.574  C25 A1I1C 21 
A1I1C C29 C22 C 0 1 Y N N N N N 43.025 21.996 -6.461  7.571   -1.350 -0.434 C29 A1I1C 22 
A1I1C C3  C23 C 0 1 N N N N N N 31.517 21.302 -5.991  -1.868  -1.050 0.523  C3  A1I1C 23 
A1I1C C30 C24 C 0 1 Y N N N N N 41.883 21.483 -5.853  6.408   -0.612 -0.296 C30 A1I1C 24 
A1I1C C31 C25 C 0 1 N N N N N N 42.051 20.690 -4.563  6.211   0.670  -1.064 C31 A1I1C 25 
A1I1C C32 C26 C 0 1 N N N N N N 43.410 19.987 -4.445  7.362   1.647  -0.762 C32 A1I1C 26 
A1I1C C33 C27 C 0 1 N N N N N N 43.725 19.951 -2.951  8.066   1.927  -2.106 C33 A1I1C 27 
A1I1C C34 C28 C 0 1 N N N N N N 42.754 20.905 -2.256  6.984   1.623  -3.172 C34 A1I1C 28 
A1I1C C35 C29 C 0 1 N N N N N N 42.020 21.646 -3.352  6.257   0.391  -2.580 C35 A1I1C 29 
A1I1C N14 N1  N 0 1 Y N N N N N 29.373 20.621 -10.802 -7.113  -0.597 -1.619 N14 A1I1C 30 
A1I1C N2  N2  N 0 1 N N N N N N 32.965 21.078 -5.928  -2.196  0.302  1.022  N2  A1I1C 31 
A1I1C N23 N3  N 0 1 Y N N N N N 39.207 20.205 -5.219  4.076   0.949  0.985  N23 A1I1C 32 
A1I1C N27 N4  N 0 1 Y N N N N N 41.743 22.969 -8.229  6.771   -2.944 1.102  N27 A1I1C 33 
A1I1C N7  N5  N 0 1 Y N N N N N 28.871 21.030 -9.600  -6.074  -1.055 -0.791 N7  A1I1C 34 
A1I1C N9  N6  N 0 1 Y N N N N N 27.134 20.913 -10.898 -7.548  -0.065 0.416  N9  A1I1C 35 
A1I1C O36 O1  O 0 1 Y N N N N N 38.267 21.969 -6.234  2.928   -0.881 0.720  O36 A1I1C 36 
A1I1C O37 O2  O 0 1 N N N N N N 33.105 21.095 -3.699  -2.033  2.433  1.627  O37 A1I1C 37 
A1I1C H1  H1  H 0 1 N N N N N N 30.298 19.306 -7.424  -3.916  0.156  -1.688 H1  A1I1C 38 
A1I1C H2  H2  H 0 1 N N N N N N 31.094 19.530 -9.018  -2.919  -1.296 -2.133 H2  A1I1C 39 
A1I1C H3  H3  H 0 1 N N N N N N 29.154 21.471 -7.547  -5.065  -2.479 -2.027 H3  A1I1C 40 
A1I1C H4  H4  H 0 1 N N N N N N 26.916 21.511 -8.874  -5.818  -0.885 1.350  H4  A1I1C 41 
A1I1C H5  H5  H 0 1 N N N N N N 27.894 17.981 -12.567 -11.449 0.070  -1.370 H5  A1I1C 42 
A1I1C H6  H6  H 0 1 N N N N N N 28.617 18.268 -14.186 -10.506 -0.741 -0.009 H6  A1I1C 43 
A1I1C H7  H7  H 0 1 N N N N N N 31.494 22.170 -9.477  -3.481  -3.263 -0.329 H7  A1I1C 44 
A1I1C H8  H8  H 0 1 N N N N N N 30.878 23.126 -8.086  -4.702  -2.599 0.842  H8  A1I1C 45 
A1I1C H9  H9  H 0 1 N N N N N N 37.438 18.450 -3.754  2.675   3.409  1.465  H9  A1I1C 46 
A1I1C H10 H10 H 0 1 N N N N N N 35.013 18.910 -3.648  0.239   3.467  1.579  H10 A1I1C 47 
A1I1C H11 H11 H 0 1 N N N N N N 39.693 22.675 -8.118  4.893   -2.658 1.939  H11 A1I1C 48 
A1I1C H12 H12 H 0 1 N N N N N N 43.809 23.109 -8.082  8.628   -3.096 0.186  H12 A1I1C 49 
A1I1C H13 H13 H 0 1 N N N N N N 29.057 20.698 -13.614 -9.283  0.978  -2.329 H13 A1I1C 50 
A1I1C H14 H14 H 0 1 N N N N N N 26.831 20.093 -14.661 -10.582 2.334  -0.623 H14 A1I1C 51 
A1I1C H15 H15 H 0 1 N N N N N N 26.107 19.807 -13.042 -9.639  1.523  0.739  H15 A1I1C 52 
A1I1C H16 H16 H 0 1 N N N N N N 33.531 19.912 -7.678  -4.287  0.763  0.722  H16 A1I1C 53 
A1I1C H17 H17 H 0 1 N N N N N N 33.771 21.684 -7.858  -3.951  -0.446 2.039  H17 A1I1C 54 
A1I1C H18 H18 H 0 1 N N N N N N 35.531 22.423 -6.073  0.074   -0.762 0.867  H18 A1I1C 55 
A1I1C H19 H19 H 0 1 N N N N N N 43.997 21.828 -6.021  8.352   -1.019 -1.102 H19 A1I1C 56 
A1I1C H20 H20 H 0 1 N N N N N N 31.191 22.308 -5.686  -1.652  -1.770 1.312  H20 A1I1C 57 
A1I1C H21 H21 H 0 1 N N N N N N 30.910 20.547 -5.471  -1.127  -1.056 -0.276 H21 A1I1C 58 
A1I1C H22 H22 H 0 1 N N N N N N 41.242 19.951 -4.470  5.257   1.123  -0.795 H22 A1I1C 59 
A1I1C H23 H23 H 0 1 N N N N N N 43.351 18.966 -4.850  6.965   2.574  -0.348 H23 A1I1C 60 
A1I1C H24 H24 H 0 1 N N N N N N 44.183 20.552 -4.987  8.062   1.193  -0.061 H24 A1I1C 61 
A1I1C H25 H25 H 0 1 N N N N N N 43.592 18.930 -2.563  8.376   2.970  -2.164 H25 A1I1C 62 
A1I1C H26 H26 H 0 1 N N N N N N 44.761 20.277 -2.777  8.922   1.265  -2.233 H26 A1I1C 63 
A1I1C H27 H27 H 0 1 N N N N N N 43.307 21.614 -1.622  6.297   2.464  -3.276 H27 A1I1C 64 
A1I1C H28 H28 H 0 1 N N N N N N 42.042 20.339 -1.638  7.443   1.381  -4.130 H28 A1I1C 65 
A1I1C H29 H29 H 0 1 N N N N N N 42.531 22.590 -3.591  6.821   -0.519 -2.784 H29 A1I1C 66 
A1I1C H30 H30 H 0 1 N N N N N N 40.983 21.856 -3.051  5.247   0.313  -2.984 H30 A1I1C 67 
# 
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 
A1I1C C12 C13 SING N N 1  
A1I1C C12 C11 SING N N 2  
A1I1C C13 C11 SING N N 3  
A1I1C C11 C10 SING N N 4  
A1I1C C10 N9  SING Y N 5  
A1I1C C10 N14 DOUB Y N 6  
A1I1C N9  C8  DOUB Y N 7  
A1I1C N14 N7  SING Y N 8  
A1I1C C8  N7  SING Y N 9  
A1I1C N7  C6  SING N N 10 
A1I1C C15 C6  SING N N 11 
A1I1C C15 C4  SING N N 12 
A1I1C C6  C5  SING N N 13 
A1I1C N27 C26 DOUB Y N 14 
A1I1C N27 C28 SING Y N 15 
A1I1C C5  C4  SING N N 16 
A1I1C C26 C25 SING Y N 17 
A1I1C C28 C29 DOUB Y N 18 
A1I1C C4  C16 SING N N 19 
A1I1C C4  C3  SING N N 20 
A1I1C C16 N2  SING N N 21 
A1I1C C25 C24 SING N N 22 
A1I1C C25 C30 DOUB Y N 23 
A1I1C C29 C30 SING Y N 24 
A1I1C O36 C24 SING Y N 25 
A1I1C O36 C19 SING Y N 26 
A1I1C C3  N2  SING N N 27 
A1I1C C24 N23 DOUB Y N 28 
A1I1C N2  C1  SING N N 29 
A1I1C C30 C31 SING N N 30 
A1I1C C19 C18 DOUB Y N 31 
A1I1C C19 C20 SING Y N 32 
A1I1C C18 C17 SING Y N 33 
A1I1C N23 C20 SING Y N 34 
A1I1C C20 C21 DOUB Y N 35 
A1I1C C17 C1  SING N N 36 
A1I1C C17 C22 DOUB Y N 37 
A1I1C C1  O37 DOUB N N 38 
A1I1C C31 C32 SING N N 39 
A1I1C C31 C35 SING N N 40 
A1I1C C32 C33 SING N N 41 
A1I1C C21 C22 SING Y N 42 
A1I1C C35 C34 SING N N 43 
A1I1C C33 C34 SING N N 44 
A1I1C C5  H1  SING N N 45 
A1I1C C5  H2  SING N N 46 
A1I1C C6  H3  SING N N 47 
A1I1C C8  H4  SING N N 48 
A1I1C C13 H5  SING N N 49 
A1I1C C13 H6  SING N N 50 
A1I1C C15 H7  SING N N 51 
A1I1C C15 H8  SING N N 52 
A1I1C C21 H9  SING N N 53 
A1I1C C22 H10 SING N N 54 
A1I1C C26 H11 SING N N 55 
A1I1C C28 H12 SING N N 56 
A1I1C C11 H13 SING N N 57 
A1I1C C12 H14 SING N N 58 
A1I1C C12 H15 SING N N 59 
A1I1C C16 H16 SING N N 60 
A1I1C C16 H17 SING N N 61 
A1I1C C18 H18 SING N N 62 
A1I1C C29 H19 SING N N 63 
A1I1C C3  H20 SING N N 64 
A1I1C C3  H21 SING N N 65 
A1I1C C31 H22 SING N N 66 
A1I1C C32 H23 SING N N 67 
A1I1C C32 H24 SING N N 68 
A1I1C C33 H25 SING N N 69 
A1I1C C33 H26 SING N N 70 
A1I1C C34 H27 SING N N 71 
A1I1C C34 H28 SING N N 72 
A1I1C C35 H29 SING N N 73 
A1I1C C35 H30 SING N N 74 
# 
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 
A1I1C InChI            InChI                1.06  "InChI=1S/C29H30N6O2/c36-28(34-15-29(16-34)12-21(13-29)35-17-31-26(33-35)19-5-6-19)20-7-8-24-25(11-20)37-27(32-24)23-14-30-10-9-22(23)18-3-1-2-4-18/h7-11,14,17-19,21H,1-6,12-13,15-16H2" 
A1I1C InChIKey         InChI                1.06  NRSBFRBTSIBXDY-UHFFFAOYSA-N                                                                                                                                                               
A1I1C SMILES_CANONICAL CACTVS               3.385 "O=C(N1CC2(CC(C2)n3cnc(n3)C4CC4)C1)c5ccc6nc(oc6c5)c7cnccc7C8CCCC8"                                                                                                                        
A1I1C SMILES           CACTVS               3.385 "O=C(N1CC2(CC(C2)n3cnc(n3)C4CC4)C1)c5ccc6nc(oc6c5)c7cnccc7C8CCCC8"                                                                                                                        
A1I1C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(=O)N3CC4(C3)CC(C4)n5cnc(n5)C6CC6)oc(n2)c7cnccc7C8CCCC8"                                                                                                                      
A1I1C SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(=O)N3CC4(C3)CC(C4)n5cnc(n5)C6CC6)oc(n2)c7cnccc7C8CCCC8"                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1I1C 
_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        "[2-(4-cyclopentylpyridin-3-yl)-1,3-benzoxazol-6-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-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 
A1I1C "Create component" 2025-02-06 PDBE 
A1I1C "Initial release"  2025-12-10 RCSB 
# 
