data_A1AQK
# 
_chem_comp.id                                    A1AQK 
_chem_comp.name                                  "(2P,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(propan-2-yl)isoquinolin-1(2H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H25 F N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-30 
_chem_comp.pdbx_modified_date                    2024-06-28 
_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                        436.479 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AQK 
_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        9BKN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AQK C1  C1  C 0 1 N N N N N N 34.940 19.126 1.248  -6.838 0.988  1.773  C1  A1AQK 1  
A1AQK C2  C2  C 0 1 N N N N N N 35.917 18.005 1.607  -6.211 -0.361 1.419  C2  A1AQK 2  
A1AQK C4  C3  C 0 1 N N N N N N 34.826 15.795 1.380  -3.762 0.021  1.054  C4  A1AQK 3  
A1AQK C8  C4  C 0 1 N N N N N N 34.837 16.602 3.420  -4.991 -0.075 -0.776 C8  A1AQK 4  
A1AQK C11 C5  C 0 1 Y N N N N N 33.595 13.700 1.973  -1.578 0.395  0.006  C11 A1AQK 5  
A1AQK C12 C6  C 0 1 Y N N N N N 33.907 12.681 2.883  -0.724 -0.693 0.066  C12 A1AQK 6  
A1AQK C15 C7  C 0 1 N N N N N N 33.137 9.092  3.257  2.922  -1.329 0.185  C15 A1AQK 7  
A1AQK C17 C8  C 0 1 N N N N N N 31.764 9.921  1.465  2.614  1.026  0.077  C17 A1AQK 8  
A1AQK C19 C9  C 0 1 Y N N N N N 32.399 11.197 1.673  1.161  0.839  0.051  C19 A1AQK 9  
A1AQK C21 C10 C 0 1 Y N N N N N 32.690 13.443 0.963  -1.069 1.696  -0.037 C21 A1AQK 10 
A1AQK C23 C11 C 0 1 Y N N N N N 31.733 7.563  2.142  4.803  0.134  0.174  C23 A1AQK 11 
A1AQK C24 C12 C 0 1 Y N N N N N 31.058 6.968  3.200  5.463  0.286  1.386  C24 A1AQK 12 
A1AQK C27 C13 C 0 1 Y N N N N N 31.668 5.513  0.904  6.890  0.357  -0.986 C27 A1AQK 13 
A1AQK C30 C14 C 0 1 N N N N N N 34.703 10.451 4.724  1.113  -3.015 0.202  C30 A1AQK 14 
A1AQK C31 C15 C 0 1 N N N N N N 35.419 9.162  5.163  0.232  -3.212 1.438  C31 A1AQK 15 
A1AQK C32 C16 C 0 1 N N N N N N 33.994 11.078 5.930  0.298  -3.310 -1.058 C32 A1AQK 16 
A1AQK N3  N1  N 0 1 N N N N N N 35.212 16.851 2.118  -5.019 -0.144 0.595  N3  A1AQK 17 
A1AQK O5  O1  O 0 1 N N N N N N 34.996 15.615 0.148  -3.414 0.013  2.221  O5  A1AQK 18 
A1AQK N6  N2  N 0 1 N N N N N N 34.161 14.936 2.219  -2.960 0.191  -0.018 N6  A1AQK 19 
A1AQK N7  N3  N 0 1 N N N N N N 34.210 15.470 3.495  -3.771 0.124  -1.160 N7  A1AQK 20 
A1AQK C9  C17 C 0 1 N N N N N N 35.110 17.477 4.620  -6.185 -0.210 -1.686 C9  A1AQK 21 
A1AQK O10 O2  O 0 1 N N N N N N 34.445 18.723 4.508  -5.765 -0.083 -3.046 O10 A1AQK 22 
A1AQK C13 C18 C 0 1 Y N N N N N 33.318 11.423 2.747  0.653  -0.481 0.089  C13 A1AQK 23 
A1AQK C14 C19 C 0 1 N N N N N N 33.681 10.275 3.611  1.606  -1.591 0.159  C14 A1AQK 24 
A1AQK N16 N4  N 0 1 N N N N N N 32.202 8.886  2.265  3.416  -0.054 0.149  N16 A1AQK 25 
A1AQK O18 O3  O 0 1 N N N N N N 30.923 9.724  0.598  3.091  2.146  0.046  O18 A1AQK 26 
A1AQK C20 C20 C 0 1 Y N N N N N 32.116 12.236 0.791  0.279  1.921  -0.015 C20 A1AQK 27 
A1AQK F22 F1  F 0 1 N N N N N N 32.380 14.454 0.121  -1.919 2.744  -0.102 F22 A1AQK 28 
A1AQK C25 C21 C 0 1 Y N N N N N 30.675 5.634  3.098  6.831  0.473  1.407  C25 A1AQK 29 
A1AQK C26 C22 C 0 1 Y N N N N N 30.974 4.914  1.957  7.544  0.508  0.223  C26 A1AQK 30 
A1AQK C28 C23 C 0 1 Y N N N N N 32.065 6.821  0.995  5.521  0.176  -1.014 C28 A1AQK 31 
A1AQK C29 C24 C 0 1 N N N N N N 32.814 7.443  -0.174 4.809  0.011  -2.332 C29 A1AQK 32 
A1AQK H1  H1  H 0 1 N N N N N N 35.499 19.991 0.862  -6.118 1.590  2.328  H1  A1AQK 33 
A1AQK H2  H2  H 0 1 N N N N N N 34.240 18.769 0.478  -7.119 1.510  0.858  H2  A1AQK 34 
A1AQK H3  H3  H 0 1 N N N N N N 34.378 19.424 2.145  -7.725 0.827  2.386  H3  A1AQK 35 
A1AQK H4  H4  H 0 1 N N N N N N 36.479 17.715 0.707  -5.931 -0.883 2.334  H4  A1AQK 36 
A1AQK H5  H5  H 0 1 N N N N N N 36.616 18.369 2.374  -6.931 -0.962 0.864  H5  A1AQK 37 
A1AQK H6  H6  H 0 1 N N N N N N 34.602 12.869 3.688  -1.122 -1.697 0.095  H6  A1AQK 38 
A1AQK H7  H7  H 0 1 N N N N N N 33.466 8.221  3.804  3.617  -2.155 0.237  H7  A1AQK 39 
A1AQK H8  H8  H 0 1 N N N N N N 30.833 7.534  4.092  4.907  0.259  2.312  H8  A1AQK 40 
A1AQK H9  H9  H 0 1 N N N N N N 31.893 4.943  0.015  7.449  0.390  -1.910 H9  A1AQK 41 
A1AQK H10 H10 H 0 1 N N N N N N 35.468 11.160 4.375  1.965  -3.693 0.251  H10 A1AQK 42 
A1AQK H11 H11 H 0 1 N N N N N N 36.133 9.394  5.967  -0.219 -4.204 1.407  H11 A1AQK 43 
A1AQK H12 H12 H 0 1 N N N N N N 34.677 8.437  5.530  0.841  -3.117 2.337  H12 A1AQK 44 
A1AQK H13 H13 H 0 1 N N N N N N 35.959 8.733  4.306  -0.553 -2.456 1.449  H13 A1AQK 45 
A1AQK H14 H14 H 0 1 N N N N N N 34.715 11.215 6.749  0.952  -3.279 -1.930 H14 A1AQK 46 
A1AQK H15 H15 H 0 1 N N N N N N 33.576 12.054 5.643  -0.151 -4.300 -0.977 H15 A1AQK 47 
A1AQK H16 H16 H 0 1 N N N N N N 33.182 10.415 6.263  -0.488 -2.562 -1.166 H16 A1AQK 48 
A1AQK H17 H17 H 0 1 N N N N N N 34.758 16.963 5.526  -6.646 -1.186 -1.538 H17 A1AQK 49 
A1AQK H18 H18 H 0 1 N N N N N N 36.193 17.654 4.696  -6.908 0.572  -1.455 H18 A1AQK 50 
A1AQK H19 H19 H 0 1 N N N N N N 34.633 19.253 5.274  -6.483 -0.160 -3.688 H19 A1AQK 51 
A1AQK H20 H20 H 0 1 N N N N N N 31.436 12.075 -0.032 0.661  2.930  -0.049 H20 A1AQK 52 
A1AQK H21 H21 H 0 1 N N N N N N 30.144 5.161  3.911  7.345  0.591  2.350  H21 A1AQK 53 
A1AQK H22 H22 H 0 1 N N N N N N 30.669 3.881  1.879  8.615  0.650  0.242  H22 A1AQK 54 
A1AQK H23 H23 H 0 1 N N N N N N 32.093 7.880  -0.881 4.771  -1.046 -2.595 H23 A1AQK 55 
A1AQK H24 H24 H 0 1 N N N N N N 33.485 8.231  0.198  3.795  0.401  -2.248 H24 A1AQK 56 
A1AQK H25 H25 H 0 1 N N N N N N 33.405 6.668  -0.684 5.346  0.559  -3.106 H25 A1AQK 57 
# 
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 
A1AQK C29 C28 SING N N 1  
A1AQK F22 C21 SING N N 2  
A1AQK O5  C4  DOUB N N 3  
A1AQK O18 C17 DOUB N N 4  
A1AQK C20 C21 DOUB Y N 5  
A1AQK C20 C19 SING Y N 6  
A1AQK C27 C28 DOUB Y N 7  
A1AQK C27 C26 SING Y N 8  
A1AQK C21 C11 SING Y N 9  
A1AQK C28 C23 SING Y N 10 
A1AQK C1  C2  SING N N 11 
A1AQK C4  N3  SING N N 12 
A1AQK C4  N6  SING N N 13 
A1AQK C17 C19 SING N N 14 
A1AQK C17 N16 SING N N 15 
A1AQK C2  N3  SING N N 16 
A1AQK C19 C13 DOUB Y N 17 
A1AQK C26 C25 DOUB Y N 18 
A1AQK C11 N6  SING N N 19 
A1AQK C11 C12 DOUB Y N 20 
A1AQK N3  C8  SING N N 21 
A1AQK C23 N16 SING N N 22 
A1AQK C23 C24 DOUB Y N 23 
A1AQK N6  N7  SING N N 24 
A1AQK N16 C15 SING N N 25 
A1AQK C13 C12 SING Y N 26 
A1AQK C13 C14 SING N N 27 
A1AQK C25 C24 SING Y N 28 
A1AQK C15 C14 DOUB N N 29 
A1AQK C8  N7  DOUB N N 30 
A1AQK C8  C9  SING N N 31 
A1AQK C14 C30 SING N N 32 
A1AQK O10 C9  SING N N 33 
A1AQK C30 C31 SING N N 34 
A1AQK C30 C32 SING N N 35 
A1AQK C1  H1  SING N N 36 
A1AQK C1  H2  SING N N 37 
A1AQK C1  H3  SING N N 38 
A1AQK C2  H4  SING N N 39 
A1AQK C2  H5  SING N N 40 
A1AQK C12 H6  SING N N 41 
A1AQK C15 H7  SING N N 42 
A1AQK C24 H8  SING N N 43 
A1AQK C27 H9  SING N N 44 
A1AQK C30 H10 SING N N 45 
A1AQK C31 H11 SING N N 46 
A1AQK C31 H12 SING N N 47 
A1AQK C31 H13 SING N N 48 
A1AQK C32 H14 SING N N 49 
A1AQK C32 H15 SING N N 50 
A1AQK C32 H16 SING N N 51 
A1AQK C9  H17 SING N N 52 
A1AQK C9  H18 SING N N 53 
A1AQK O10 H19 SING N N 54 
A1AQK C20 H20 SING N N 55 
A1AQK C25 H21 SING N N 56 
A1AQK C26 H22 SING N N 57 
A1AQK C29 H23 SING N N 58 
A1AQK C29 H24 SING N N 59 
A1AQK C29 H25 SING N N 60 
# 
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 
A1AQK SMILES           ACDLabs              12.01 "CC(C)C1=CN(c2ccccc2C)C(=O)c2cc(F)c(cc21)N1N=C(CO)N(CC)C1=O"                                                                                         
A1AQK InChI            InChI                1.06  "InChI=1S/C24H25FN4O3/c1-5-27-22(13-30)26-29(24(27)32)21-11-16-17(10-19(21)25)23(31)28(12-18(16)14(2)3)20-9-7-6-8-15(20)4/h6-12,14,30H,5,13H2,1-4H3" 
A1AQK InChIKey         InChI                1.06  BZKHQYHQHLKJNX-UHFFFAOYSA-N                                                                                                                          
A1AQK SMILES_CANONICAL CACTVS               3.385 "CCN1C(=O)N(N=C1CO)c2cc3C(=CN(C(=O)c3cc2F)c4ccccc4C)C(C)C"                                                                                           
A1AQK SMILES           CACTVS               3.385 "CCN1C(=O)N(N=C1CO)c2cc3C(=CN(C(=O)c3cc2F)c4ccccc4C)C(C)C"                                                                                           
A1AQK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(C=C3C(C)C)c4ccccc4C)CO"                                                                                           
A1AQK SMILES           "OpenEye OEToolkits" 2.0.7 "CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(C=C3C(C)C)c4ccccc4C)CO"                                                                                           
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1AQK "SYSTEMATIC NAME" ACDLabs              12.01 "(2P,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(propan-2-yl)isoquinolin-1(2H)-one" 
A1AQK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-[4-ethyl-3-(hydroxymethyl)-5-oxidanylidene-1,2,4-triazol-1-yl]-7-fluoranyl-2-(2-methylphenyl)-4-propan-2-yl-isoquinolin-1-one"                
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AQK "Create component" 2024-04-30 RCSB 
A1AQK "Initial release"  2024-07-03 RCSB 
# 
