data_A1JK6
# 
_chem_comp.id                                    A1JK6 
_chem_comp.name                                  "2-[[2-[(1~{R},5~{S})-7-phenyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1,3-thiazol-4-yl]methyl]-3,4-dihydro-1~{H}-isoquinoline-7-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H30 N4 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-21 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        474.618 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JK6 
_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        9S1O 
_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 
A1JK6 C1  C1  C 0 1 Y N N N N N -32.576 41.211 9.488  4.237  -1.448 0.116  C1  A1JK6 1  
A1JK6 C2  C2  C 0 1 Y N N N N N -32.937 42.085 8.469  5.458  -0.842 0.417  C2  A1JK6 2  
A1JK6 C3  C3  C 0 1 Y N N N N N -32.766 41.724 7.145  5.573  0.530  0.354  C3  A1JK6 3  
A1JK6 C7  C4  C 0 1 N N N N N N -30.961 36.514 5.793  1.122  3.757  -0.790 C7  A1JK6 4  
A1JK6 C8  C5  C 0 1 Y N N N N N -29.464 36.477 5.817  -0.132 3.348  -0.062 C8  A1JK6 5  
A1JK6 C9  C6  C 0 1 Y N N N N N -28.714 36.241 4.713  -0.566 3.972  1.033  C9  A1JK6 6  
A1JK6 C10 C7  C 0 1 Y N N N N N -27.461 36.589 6.763  -1.949 2.091  0.251  C10 A1JK6 7  
A1JK6 C11 C8  C 0 1 N N N N N N -26.885 37.381 9.024  -3.935 1.069  0.986  C11 A1JK6 8  
A1JK6 C12 C9  C 0 1 N N S N N N -26.413 38.825 9.226  -4.868 -0.118 0.734  C12 A1JK6 9  
A1JK6 C13 C10 C 0 1 N N N N N N -24.916 38.911 8.939  -5.464 0.007  -0.673 C13 A1JK6 10 
A1JK6 C14 C11 C 0 1 N N R N N N -24.672 38.477 7.493  -4.308 0.009  -1.681 C14 A1JK6 11 
A1JK6 C15 C12 C 0 1 N N N N N N -25.416 39.421 6.550  -3.524 -1.298 -1.541 C15 A1JK6 12 
A1JK6 C16 C13 C 0 1 N N N N N N -27.147 39.819 8.332  -4.072 -1.422 0.823  C16 A1JK6 13 
A1JK6 C19 C14 C 0 1 Y N N N N N -28.262 40.773 3.688  -1.671 -4.617 1.055  C19 A1JK6 14 
A1JK6 C20 C15 C 0 1 Y N N N N N -29.089 41.790 4.103  -0.599 -4.801 0.201  C20 A1JK6 15 
A1JK6 C21 C16 C 0 1 Y N N N N N -29.186 42.090 5.447  -0.321 -3.865 -0.777 C21 A1JK6 16 
A1JK6 C22 C17 C 0 1 Y N N N N N -28.459 41.370 6.381  -1.115 -2.742 -0.906 C22 A1JK6 17 
A1JK6 C24 C18 C 0 1 N N N N N N -31.304 38.221 7.517  2.068  1.532  -0.701 C24 A1JK6 18 
A1JK6 O1  O1  O 0 1 N N N N N N -32.064 41.051 11.781 3.036  -3.440 -0.080 O1  A1JK6 19 
A1JK6 C   C19 C 0 1 N N N N N N -32.760 41.558 10.921 4.100  -2.917 0.182  C   A1JK6 20 
A1JK6 O   O2  O 0 1 N N N N N N -33.761 42.357 11.204 5.155  -3.677 0.534  O   A1JK6 21 
A1JK6 C26 C20 C 0 1 Y N N N N N -32.067 39.965 9.154  3.146  -0.656 -0.242 C26 A1JK6 22 
A1JK6 C25 C21 C 0 1 Y N N N N N -31.866 39.591 7.827  3.274  0.720  -0.304 C25 A1JK6 23 
A1JK6 C4  C22 C 0 1 Y N N N N N -32.238 40.478 6.802  4.485  1.313  -0.008 C4  A1JK6 24 
A1JK6 N   N1  N 0 1 N N N N N N -31.566 37.807 6.131  2.248  2.937  -0.323 N   A1JK6 25 
A1JK6 C6  C23 C 0 1 N N N N N N -31.169 38.870 5.201  3.528  3.446  -0.854 C6  A1JK6 26 
A1JK6 C5  C24 C 0 1 N N N N N N -32.071 40.086 5.353  4.665  2.809  -0.056 C5  A1JK6 27 
A1JK6 N1  N2  N 0 1 Y N N N N N -28.747 36.656 7.001  -0.894 2.344  -0.461 N1  A1JK6 28 
A1JK6 S   S1  S 0 1 Y N N N N N -27.032 36.246 5.099  -2.051 3.185  1.560  S   A1JK6 29 
A1JK6 N2  N3  N 0 1 N N N N N N -26.509 36.839 7.711  -2.861 1.081  -0.014 N2  A1JK6 30 
A1JK6 C23 C25 C 0 1 N N N N N N -25.103 37.020 7.329  -3.387 1.193  -1.379 C23 A1JK6 31 
A1JK6 N3  N4  N 0 1 N N N N N N -26.826 39.630 6.909  -2.998 -1.419 -0.177 N3  A1JK6 32 
A1JK6 C17 C26 C 0 1 Y N N N N N -27.608 40.346 5.968  -2.193 -2.554 -0.050 C17 A1JK6 33 
A1JK6 C18 C27 C 0 1 Y N N N N N -27.514 40.055 4.608  -2.472 -3.499 0.928  C18 A1JK6 34 
A1JK6 H1  H1  H 0 1 N N N N N N -33.353 43.051 8.713  6.309  -1.445 0.699  H1  A1JK6 35 
A1JK6 H2  H2  H 0 1 N N N N N N -33.045 42.416 6.365  6.517  0.999  0.588  H2  A1JK6 36 
A1JK6 H7  H3  H 0 1 N N N N N N -31.330 35.769 6.513  0.985  3.609  -1.862 H7  A1JK6 37 
A1JK6 H8  H4  H 0 1 N N N N N N -31.291 36.240 4.780  1.331  4.808  -0.592 H8  A1JK6 38 
A1JK6 H9  H5  H 0 1 N N N N N N -29.115 36.072 3.725  -0.090 4.814  1.513  H9  A1JK6 39 
A1JK6 H10 H6  H 0 1 N N N N N N -27.981 37.353 9.115  -4.503 1.998  0.919  H10 A1JK6 40 
A1JK6 H11 H7  H 0 1 N N N N N N -26.436 36.751 9.806  -3.501 0.984  1.983  H11 A1JK6 41 
A1JK6 H12 H8  H 0 1 N N N N N N -26.585 39.105 10.276 -5.669 -0.123 1.474  H12 A1JK6 42 
A1JK6 H13 H9  H 0 1 N N N N N N -24.570 39.946 9.079  -6.123 -0.838 -0.871 H13 A1JK6 43 
A1JK6 H14 H10 H 0 1 N N N N N N -24.368 38.246 9.623  -6.024 0.938  -0.754 H14 A1JK6 44 
A1JK6 H15 H11 H 0 1 N N N N N N -23.595 38.549 7.283  -4.703 0.097  -2.694 H15 A1JK6 45 
A1JK6 H16 H12 H 0 1 N N N N N N -24.907 40.396 6.563  -4.183 -2.141 -1.752 H16 A1JK6 46 
A1JK6 H17 H13 H 0 1 N N N N N N -25.376 39.000 5.535  -2.696 -1.302 -2.251 H17 A1JK6 47 
A1JK6 H18 H14 H 0 1 N N N N N N -26.861 40.839 8.627  -3.639 -1.516 1.820  H18 A1JK6 48 
A1JK6 H19 H15 H 0 1 N N N N N N -28.230 39.688 8.471  -4.737 -2.267 0.638  H19 A1JK6 49 
A1JK6 H21 H16 H 0 1 N N N N N N -28.195 40.532 2.637  -1.885 -5.351 1.818  H21 A1JK6 50 
A1JK6 H22 H17 H 0 1 N N N N N N -29.661 42.352 3.380  0.023  -5.679 0.299  H22 A1JK6 51 
A1JK6 H23 H18 H 0 1 N N N N N N -29.833 42.891 5.772  0.517  -4.011 -1.442 H23 A1JK6 52 
A1JK6 H24 H19 H 0 1 N N N N N N -28.552 41.603 7.432  -0.898 -2.010 -1.670 H24 A1JK6 53 
A1JK6 H27 H20 H 0 1 N N N N N N -31.764 37.489 8.197  1.928  1.465  -1.780 H27 A1JK6 54 
A1JK6 H28 H21 H 0 1 N N N N N N -30.216 38.240 7.680  1.186  1.135  -0.198 H28 A1JK6 55 
A1JK6 H   H22 H 0 1 N N N N N N -33.831 42.456 12.146 5.017  -4.634 0.563  H   A1JK6 56 
A1JK6 H29 H23 H 0 1 N N N N N N -31.821 39.268 9.941  2.198  -1.120 -0.472 H29 A1JK6 57 
A1JK6 H5  H25 H 0 1 N N N N N N -31.242 38.493 4.170  3.619  3.180  -1.906 H5  A1JK6 58 
A1JK6 H6  H26 H 0 1 N N N N N N -30.130 39.163 5.411  3.563  4.530  -0.746 H6  A1JK6 59 
A1JK6 H3  H27 H 0 1 N N N N N N -33.059 39.852 4.930  4.663  3.207  0.959  H3  A1JK6 60 
A1JK6 H4  H28 H 0 1 N N N N N N -31.628 40.930 4.804  5.617  3.044  -0.532 H4  A1JK6 61 
A1JK6 H25 H29 H 0 1 N N N N N N -24.975 36.724 6.277  -2.558 1.198  -2.088 H25 A1JK6 62 
A1JK6 H26 H30 H 0 1 N N N N N N -24.472 36.385 7.968  -3.948 2.124  -1.476 H26 A1JK6 63 
A1JK6 H20 H31 H 0 1 N N N N N N -26.856 39.268 4.270  -3.310 -3.356 1.595  H20 A1JK6 64 
# 
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 
A1JK6 O   C   SING N N 1  
A1JK6 C   O1  DOUB N N 2  
A1JK6 C1  C   SING N N 3  
A1JK6 C1  C2  DOUB Y N 4  
A1JK6 C2  C3  SING Y N 5  
A1JK6 C3  C4  DOUB Y N 6  
A1JK6 C4  C5  SING N N 7  
A1JK6 C5  C6  SING N N 8  
A1JK6 C6  N   SING N N 9  
A1JK6 C7  N   SING N N 10 
A1JK6 C8  C7  SING N N 11 
A1JK6 C8  C9  DOUB Y N 12 
A1JK6 C9  S   SING Y N 13 
A1JK6 S   C10 SING Y N 14 
A1JK6 C10 N1  DOUB Y N 15 
A1JK6 N1  C8  SING Y N 16 
A1JK6 N2  C10 SING N N 17 
A1JK6 N2  C11 SING N N 18 
A1JK6 C11 C12 SING N N 19 
A1JK6 C12 C13 SING N N 20 
A1JK6 C13 C14 SING N N 21 
A1JK6 C15 C14 SING N N 22 
A1JK6 N3  C15 SING N N 23 
A1JK6 C16 N3  SING N N 24 
A1JK6 C12 C16 SING N N 25 
A1JK6 C17 N3  SING N N 26 
A1JK6 C17 C18 DOUB Y N 27 
A1JK6 C18 C19 SING Y N 28 
A1JK6 C19 C20 DOUB Y N 29 
A1JK6 C20 C21 SING Y N 30 
A1JK6 C21 C22 DOUB Y N 31 
A1JK6 C22 C17 SING Y N 32 
A1JK6 C14 C23 SING N N 33 
A1JK6 C23 N2  SING N N 34 
A1JK6 N   C24 SING N N 35 
A1JK6 C24 C25 SING N N 36 
A1JK6 C4  C25 SING Y N 37 
A1JK6 C25 C26 DOUB Y N 38 
A1JK6 C26 C1  SING Y N 39 
A1JK6 C2  H1  SING N N 40 
A1JK6 C3  H2  SING N N 41 
A1JK6 C7  H7  SING N N 42 
A1JK6 C7  H8  SING N N 43 
A1JK6 C9  H9  SING N N 44 
A1JK6 C11 H10 SING N N 45 
A1JK6 C11 H11 SING N N 46 
A1JK6 C12 H12 SING N N 47 
A1JK6 C13 H13 SING N N 48 
A1JK6 C13 H14 SING N N 49 
A1JK6 C14 H15 SING N N 50 
A1JK6 C15 H16 SING N N 51 
A1JK6 C15 H17 SING N N 52 
A1JK6 C16 H18 SING N N 53 
A1JK6 C16 H19 SING N N 54 
A1JK6 C19 H21 SING N N 55 
A1JK6 C20 H22 SING N N 56 
A1JK6 C21 H23 SING N N 57 
A1JK6 C22 H24 SING N N 58 
A1JK6 C24 H27 SING N N 59 
A1JK6 C24 H28 SING N N 60 
A1JK6 O   H   SING N N 61 
A1JK6 C26 H29 SING N N 62 
A1JK6 C6  H5  SING N N 63 
A1JK6 C6  H6  SING N N 64 
A1JK6 C5  H3  SING N N 65 
A1JK6 C5  H4  SING N N 66 
A1JK6 C23 H25 SING N N 67 
A1JK6 C23 H26 SING N N 68 
A1JK6 C18 H20 SING N N 69 
# 
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 
A1JK6 InChI            InChI                1.06  "InChI=1S/C27H30N4O2S/c32-26(33)22-7-6-21-8-9-29(16-23(21)11-22)17-24-18-34-27(28-24)31-14-19-10-20(15-31)13-30(12-19)25-4-2-1-3-5-25/h1-7,11,18-20H,8-10,12-17H2,(H,32,33)/t19-,20+" 
A1JK6 InChIKey         InChI                1.06  XGAITRPKSKWJAF-BGYRXZFFSA-N                                                                                                                                                           
A1JK6 SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc2CCN(Cc3csc(n3)N4C[C@H]5C[C@@H](C4)CN(C5)c6ccccc6)Cc2c1"                                                                                                                  
A1JK6 SMILES           CACTVS               3.385 "OC(=O)c1ccc2CCN(Cc3csc(n3)N4C[CH]5C[CH](C4)CN(C5)c6ccccc6)Cc2c1"                                                                                                                     
A1JK6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)N2C[C@H]3C[C@@H](C2)CN(C3)c4nc(cs4)CN5CCc6ccc(cc6C5)C(=O)O"                                                                                                                
A1JK6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)N2CC3CC(C2)CN(C3)c4nc(cs4)CN5CCc6ccc(cc6C5)C(=O)O"                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1JK6 
_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-[[2-[(1~{R},5~{S})-7-phenyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1,3-thiazol-4-yl]methyl]-3,4-dihydro-1~{H}-isoquinoline-7-carboxylic 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 
A1JK6 "Create component" 2025-07-21 PDBE 
A1JK6 "Initial release"  2025-12-24 RCSB 
# 
