data_A1JKT
# 
_chem_comp.id                                    A1JKT 
_chem_comp.name                                  "2-[[2-[methyl-[2-(4-phenylphenyl)ethyl]amino]-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                               "C29 H29 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-17 
_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                        483.624 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JKT 
_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        9S0O 
_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 
A1JKT C1  C1  C 0 1 N N N N N N 11.457 22.899 3.039  1.758  0.173  -0.804 C1  A1JKT 1  
A1JKT C2  C2  C 0 1 N N N N N N 11.379 24.247 3.792  2.801  -0.719 -1.482 C2  A1JKT 2  
A1JKT C3  C3  C 0 1 Y N N N N N 9.945  24.413 4.212  4.175  -0.356 -0.980 C3  A1JKT 3  
A1JKT C7  C4  C 0 1 Y N N N N N 8.158  24.049 5.787  6.170  0.953  -1.178 C7  A1JKT 4  
A1JKT C8  C5  C 0 1 Y N N N N N 9.486  23.907 5.420  4.911  0.617  -1.632 C8  A1JKT 5  
A1JKT C9  C6  C 0 1 Y N N N N N 5.815  24.820 5.313  8.052  0.669  0.435  C9  A1JKT 6  
A1JKT C10 C7  C 0 1 Y N N N N N 5.380  25.252 6.558  8.580  0.027  1.553  C10 A1JKT 7  
A1JKT C11 C8  C 0 1 Y N N N N N 4.027  25.318 6.846  9.839  0.364  2.008  C11 A1JKT 8  
A1JKT C12 C9  C 0 1 Y N N N N N 3.089  24.943 5.906  10.576 1.336  1.355  C12 A1JKT 9  
A1JKT C13 C10 C 0 1 Y N N N N N 3.502  24.497 4.669  10.056 1.976  0.245  C13 A1JKT 10 
A1JKT C14 C11 C 0 1 Y N N N N N 4.854  24.429 4.374  8.800  1.644  -0.222 C14 A1JKT 11 
A1JKT C15 C12 C 0 1 Y N N N N N 9.260  22.098 2.150  -0.320 -1.151 -0.637 C15 A1JKT 12 
A1JKT C16 C13 C 0 1 Y N N N N N 7.741  20.710 3.013  -2.069 -2.479 -0.248 C16 A1JKT 13 
A1JKT C19 C14 C 0 1 N N N N N N 5.694  21.402 6.920  -6.706 -2.041 1.015  C19 A1JKT 14 
A1JKT C20 C15 C 0 1 Y N N N N N 6.894  21.418 7.837  -6.626 -0.556 0.766  C20 A1JKT 15 
A1JKT C21 C16 C 0 1 Y N N N N N 6.792  21.954 9.122  -7.628 0.253  1.283  C21 A1JKT 16 
A1JKT C22 C17 C 0 1 Y N N N N N 7.883  21.973 9.974  -7.598 1.616  1.086  C22 A1JKT 17 
A1JKT C24 C18 C 0 1 Y N N N N N 9.216  20.927 8.284  -5.546 1.370  -0.156 C24 A1JKT 18 
A1JKT C27 C19 C 0 1 N N N N N N 10.275 21.482 10.489 -6.506 3.648  0.145  C27 A1JKT 19 
A1JKT O   O1  O 0 1 N N N N N N 10.105 21.513 11.716 -5.592 4.141  -0.486 O   A1JKT 20 
A1JKT O1  O2  O 0 1 N N N N N N 11.454 21.452 9.934  -7.479 4.433  0.646  O1  A1JKT 21 
A1JKT C23 C20 C 0 1 Y N N N N N 9.106  21.466 9.561  -6.550 2.188  0.362  C23 A1JKT 22 
A1JKT C25 C21 C 0 1 Y N N N N N 8.129  20.891 7.412  -5.588 0.001  0.047  C25 A1JKT 23 
A1JKT C18 C22 C 0 1 N N N N N N 6.095  21.162 5.473  -5.786 -2.783 0.045  C18 A1JKT 24 
A1JKT C26 C23 C 0 1 N N N N N N 8.311  20.311 6.025  -4.485 -0.841 -0.540 C26 A1JKT 25 
A1JKT N2  N1  N 0 1 N N N N N N 7.031  20.031 5.353  -4.453 -2.161 0.096  N2  A1JKT 26 
A1JKT C17 C24 C 0 1 N N N N N N 7.224  19.656 3.948  -3.445 -3.025 -0.533 C17 A1JKT 27 
A1JKT N1  N2  N 0 1 Y N N N N N 9.049  21.196 3.086  -1.508 -1.537 -0.985 N1  A1JKT 28 
A1JKT C28 C25 C 0 1 Y N N N N N 6.977  21.249 2.035  -1.320 -2.908 0.768  C28 A1JKT 29 
A1JKT S   S1  S 0 1 Y N N N N N 7.872  22.413 1.131  0.200  -2.017 0.742  S   A1JKT 30 
A1JKT N   N3  N 0 1 N N N N N N 10.452 22.768 1.977  0.423  -0.181 -1.292 N   A1JKT 31 
A1JKT C   C26 C 0 1 N N N N N N 10.782 23.417 0.710  -0.128 0.492  -2.471 C   A1JKT 32 
A1JKT C6  C27 C 0 1 Y N N N N N 7.248  24.703 4.957  6.699  0.312  -0.059 C6  A1JKT 33 
A1JKT C5  C28 C 0 1 Y N N N N N 7.714  25.184 3.737  5.950  -0.663 0.597  C5  A1JKT 34 
A1JKT C4  C29 C 0 1 Y N N N N N 9.040  25.049 3.379  4.692  -0.992 0.133  C4  A1JKT 35 
A1JKT H3  H1  H 0 1 N N N N N N 11.307 22.085 3.764  1.801  0.026  0.275  H3  A1JKT 36 
A1JKT H4  H2  H 0 1 N N N N N N 12.456 22.809 2.587  1.966  1.217  -1.038 H4  A1JKT 37 
A1JKT H5  H3  H 0 1 N N N N N N 12.035 24.229 4.675  2.593  -1.763 -1.249 H5  A1JKT 38 
A1JKT H6  H4  H 0 1 N N N N N N 11.680 25.072 3.129  2.757  -0.572 -2.561 H6  A1JKT 39 
A1JKT H9  H5  H 0 1 N N N N N N 7.822  23.647 6.731  6.745  1.712  -1.688 H9  A1JKT 40 
A1JKT H10 H6  H 0 1 N N N N N N 10.171 23.397 6.081  4.501  1.114  -2.499 H10 A1JKT 41 
A1JKT H11 H7  H 0 1 N N N N N N 6.102  25.539 7.308  8.005  -0.731 2.063  H11 A1JKT 42 
A1JKT H12 H8  H 0 1 N N N N N N 3.703  25.666 7.816  10.249 -0.133 2.875  H12 A1JKT 43 
A1JKT H13 H9  H 0 1 N N N N N N 2.036  24.999 6.139  11.560 1.596  1.715  H13 A1JKT 44 
A1JKT H14 H10 H 0 1 N N N N N N 2.772  24.201 3.930  10.636 2.734  -0.260 H14 A1JKT 45 
A1JKT H15 H11 H 0 1 N N N N N N 5.171  24.069 3.406  8.396  2.144  -1.089 H15 A1JKT 46 
A1JKT H20 H12 H 0 1 N N N N N N 5.178  22.371 6.991  -6.399 -2.254 2.039  H20 A1JKT 47 
A1JKT H21 H13 H 0 1 N N N N N N 5.012  20.600 7.239  -7.732 -2.378 0.867  H21 A1JKT 48 
A1JKT H22 H14 H 0 1 N N N N N N 5.849  22.360 9.456  -8.438 -0.190 1.843  H22 A1JKT 49 
A1JKT H23 H15 H 0 1 N N N N N N 7.781  22.385 10.967 -8.382 2.240  1.490  H23 A1JKT 50 
A1JKT H24 H16 H 0 1 N N N N N N 10.166 20.527 7.960  -4.733 1.806  -0.716 H24 A1JKT 51 
A1JKT H27 H17 H 0 1 N N N N N N 12.122 21.458 10.609 -7.406 5.383  0.478  H27 A1JKT 52 
A1JKT H18 H18 H 0 1 N N N N N N 6.578  22.069 5.081  -5.713 -3.831 0.339  H18 A1JKT 53 
A1JKT H19 H19 H 0 1 N N N N N N 5.192  20.943 4.884  -6.187 -2.714 -0.966 H19 A1JKT 54 
A1JKT H25 H20 H 0 1 N N N N N N 8.879  21.029 5.415  -4.655 -0.961 -1.610 H25 A1JKT 55 
A1JKT H26 H21 H 0 1 N N N N N N 8.878  19.372 6.108  -3.529 -0.343 -0.382 H26 A1JKT 56 
A1JKT H16 H23 H 0 1 N N N N N N 6.251  19.320 3.560  -3.610 -3.051 -1.610 H16 A1JKT 57 
A1JKT H17 H24 H 0 1 N N N N N N 7.936  18.818 3.926  -3.527 -4.034 -0.128 H17 A1JKT 58 
A1JKT H28 H25 H 0 1 N N N N N N 5.947  20.986 1.846  -1.596 -3.670 1.482  H28 A1JKT 59 
A1JKT H   H26 H 0 1 N N N N N N 9.965  23.256 -0.009 0.147  -0.064 -3.368 H   A1JKT 60 
A1JKT H1  H27 H 0 1 N N N N N N 10.918 24.496 0.875  -1.214 0.536  -2.390 H1  A1JKT 61 
A1JKT H2  H28 H 0 1 N N N N N N 11.712 22.988 0.310  0.274  1.503  -2.534 H2  A1JKT 62 
A1JKT H8  H29 H 0 1 N N N N N N 7.027  25.670 3.060  6.352  -1.160 1.467  H8  A1JKT 63 
A1JKT H7  H30 H 0 1 N N N N N N 9.378  25.446 2.433  4.111  -1.747 0.641  H7  A1JKT 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 
A1JKT C   N   SING N N 1  
A1JKT C1  N   SING N N 2  
A1JKT C2  C1  SING N N 3  
A1JKT C3  C2  SING N N 4  
A1JKT C3  C4  DOUB Y N 5  
A1JKT C4  C5  SING Y N 6  
A1JKT C5  C6  DOUB Y N 7  
A1JKT C6  C7  SING Y N 8  
A1JKT C7  C8  DOUB Y N 9  
A1JKT C8  C3  SING Y N 10 
A1JKT C9  C6  SING N N 11 
A1JKT C9  C10 DOUB Y N 12 
A1JKT C10 C11 SING Y N 13 
A1JKT C11 C12 DOUB Y N 14 
A1JKT C12 C13 SING Y N 15 
A1JKT C13 C14 DOUB Y N 16 
A1JKT C14 C9  SING Y N 17 
A1JKT N   C15 SING N N 18 
A1JKT C15 N1  DOUB Y N 19 
A1JKT N1  C16 SING Y N 20 
A1JKT C16 C17 SING N N 21 
A1JKT C17 N2  SING N N 22 
A1JKT N2  C18 SING N N 23 
A1JKT C18 C19 SING N N 24 
A1JKT C19 C20 SING N N 25 
A1JKT C20 C21 DOUB Y N 26 
A1JKT C21 C22 SING Y N 27 
A1JKT C22 C23 DOUB Y N 28 
A1JKT C24 C23 SING Y N 29 
A1JKT C25 C24 DOUB Y N 30 
A1JKT C20 C25 SING Y N 31 
A1JKT C26 C25 SING N N 32 
A1JKT N2  C26 SING N N 33 
A1JKT C23 C27 SING N N 34 
A1JKT C27 O   DOUB N N 35 
A1JKT O1  C27 SING N N 36 
A1JKT C28 C16 DOUB Y N 37 
A1JKT S   C28 SING Y N 38 
A1JKT C15 S   SING Y N 39 
A1JKT C1  H3  SING N N 40 
A1JKT C1  H4  SING N N 41 
A1JKT C2  H5  SING N N 42 
A1JKT C2  H6  SING N N 43 
A1JKT C7  H9  SING N N 44 
A1JKT C8  H10 SING N N 45 
A1JKT C10 H11 SING N N 46 
A1JKT C11 H12 SING N N 47 
A1JKT C12 H13 SING N N 48 
A1JKT C13 H14 SING N N 49 
A1JKT C14 H15 SING N N 50 
A1JKT C19 H20 SING N N 51 
A1JKT C19 H21 SING N N 52 
A1JKT C21 H22 SING N N 53 
A1JKT C22 H23 SING N N 54 
A1JKT C24 H24 SING N N 55 
A1JKT O1  H27 SING N N 56 
A1JKT C18 H18 SING N N 57 
A1JKT C18 H19 SING N N 58 
A1JKT C26 H25 SING N N 59 
A1JKT C26 H26 SING N N 60 
A1JKT C17 H16 SING N N 61 
A1JKT C17 H17 SING N N 62 
A1JKT C28 H28 SING N N 63 
A1JKT C   H   SING N N 64 
A1JKT C   H1  SING N N 65 
A1JKT C   H2  SING N N 66 
A1JKT C5  H8  SING N N 67 
A1JKT C4  H7  SING N N 68 
# 
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 
A1JKT InChI            InChI                1.06  "InChI=1S/C29H29N3O2S/c1-31(15-13-21-7-9-23(10-8-21)22-5-3-2-4-6-22)29-30-27(20-35-29)19-32-16-14-24-11-12-25(28(33)34)17-26(24)18-32/h2-12,17,20H,13-16,18-19H2,1H3,(H,33,34)" 
A1JKT InChIKey         InChI                1.06  PZAXAHOHIQYROI-UHFFFAOYSA-N                                                                                                                                                     
A1JKT SMILES_CANONICAL CACTVS               3.385 "CN(CCc1ccc(cc1)c2ccccc2)c3scc(CN4CCc5ccc(cc5C4)C(O)=O)n3"                                                                                                                      
A1JKT SMILES           CACTVS               3.385 "CN(CCc1ccc(cc1)c2ccccc2)c3scc(CN4CCc5ccc(cc5C4)C(O)=O)n3"                                                                                                                      
A1JKT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(CCc1ccc(cc1)c2ccccc2)c3nc(cs3)CN4CCc5ccc(cc5C4)C(=O)O"                                                                                                                      
A1JKT SMILES           "OpenEye OEToolkits" 2.0.7 "CN(CCc1ccc(cc1)c2ccccc2)c3nc(cs3)CN4CCc5ccc(cc5C4)C(=O)O"                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1JKT 
_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-[methyl-[2-(4-phenylphenyl)ethyl]amino]-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 
A1JKT "Create component" 2025-07-17 PDBE 
A1JKT "Initial release"  2025-12-24 RCSB 
# 
