data_A1AQM
# 
_chem_comp.id                                    A1AQM 
_chem_comp.name                                  "(2M,6P)-2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-4-(propan-2-yl)isoquinolin-1(2H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H21 Cl F2 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                        474.888 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AQM 
_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        9BKM 
_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 
A1AQM C1   C1  C  0 1 N N N N N N 34.078 -20.723 21.713 7.120  -2.143 0.417  C1   A1AQM 1  
A1AQM C2   C2  C  0 1 N N N N N N 33.601 -22.138 22.026 6.518  -1.001 1.237  C2   A1AQM 2  
A1AQM C4   C3  C  0 1 N N N N N N 31.104 -22.240 21.786 4.089  -0.848 0.643  C4   A1AQM 3  
A1AQM C8   C4  C  0 1 N N N N N N 31.863 -21.829 23.816 5.410  0.591  -0.383 C8   A1AQM 4  
A1AQM C11  C5  C  0 1 Y N N N N N 28.699 -22.196 22.375 1.959  -0.167 -0.361 C11  A1AQM 5  
A1AQM C12  C6  C  0 1 Y N N N N N 27.971 -22.979 23.255 1.108  0.498  0.505  C12  A1AQM 6  
A1AQM C15  C7  C  0 1 N N N N N N 24.472 -24.249 23.598 -2.537 0.954  0.977  C15  A1AQM 7  
A1AQM C17  C8  C  0 1 N N N N N N 24.503 -22.681 21.757 -2.234 -0.437 -0.927 C17  A1AQM 8  
A1AQM C19  C9  C  0 1 Y N N N N N 25.937 -22.464 22.004 -0.780 -0.362 -0.757 C19  A1AQM 9  
A1AQM C21  C10 C  0 1 Y N N N N N 28.050 -21.532 21.314 1.446  -0.920 -1.422 C21  A1AQM 10 
A1AQM C23  C11 C  0 1 Y N N N N N 22.512 -23.932 22.265 -4.422 0.134  -0.229 C23  A1AQM 11 
A1AQM C24  C12 C  0 1 Y N N N N N 22.245 -24.718 21.119 -5.082 1.076  -1.010 C24  A1AQM 12 
A1AQM C27  C13 C  0 1 Y N N N N N 19.902 -24.709 21.668 -7.166 -0.020 -0.566 C27  A1AQM 13 
A1AQM C31  C14 C  0 1 N N N N N N 26.411 -24.799 25.138 -0.723 1.911  2.359  C31  A1AQM 14 
A1AQM C32  C15 C  0 1 N N N N N N 25.746 -26.112 25.573 0.096  1.029  3.304  C32  A1AQM 15 
A1AQM C33  C16 C  0 1 N N N N N N 26.478 -23.840 26.313 0.157  3.046  1.831  C33  A1AQM 16 
A1AQM N3   N1  N  0 1 N N N N N N 32.226 -22.064 22.510 5.368  -0.440 0.523  N3   A1AQM 17 
A1AQM O5   O1  O  0 1 N N N N N N 31.062 -22.472 20.591 3.682  -1.742 1.364  O5   A1AQM 18 
A1AQM N6   N2  N  0 1 N N N N N N 30.056 -22.082 22.635 3.342  -0.081 -0.177 N6   A1AQM 19 
A1AQM N7   N3  N  0 1 N N N N N N 30.585 -21.830 23.898 4.209  0.820  -0.811 N7   A1AQM 20 
A1AQM C9   C17 C  0 1 N N N N N N 32.777 -21.636 24.996 6.649  1.336  -0.808 C9   A1AQM 21 
A1AQM O10  O2  O  0 1 N N N N N N 33.360 -20.351 24.970 6.297  2.340  -1.763 O10  A1AQM 22 
A1AQM C13  C18 C  0 1 Y N N N N N 26.579 -23.149 23.110 -0.269 0.407  0.316  C13  A1AQM 23 
A1AQM C14  C19 C  0 1 N N N N N N 25.770 -24.054 23.970 -1.219 1.082  1.203  C14  A1AQM 24 
A1AQM N16  N4  N  0 1 N N N N N N 23.854 -23.593 22.543 -3.033 0.212  -0.058 N16  A1AQM 25 
A1AQM O18  O3  O  0 1 N N N N N N 23.939 -22.136 20.809 -2.714 -1.087 -1.838 O18  A1AQM 26 
A1AQM C20  C20 C  0 1 Y N N N N N 26.711 -21.688 21.124 0.098  -1.019 -1.622 C20  A1AQM 27 
A1AQM F22  F1  F  0 1 N N N N N N 28.694 -20.743 20.447 2.294  -1.557 -2.259 F22  A1AQM 28 
A1AQM F25  F2  F  0 1 N N N N N N 23.238 -25.104 20.279 -4.386 2.069  -1.606 F25  A1AQM 29 
A1AQM C26  C21 C  0 1 Y N N N N N 20.940 -25.088 20.829 -6.453 0.996  -1.176 C26  A1AQM 30 
A1AQM C28  C22 C  0 1 Y N N N N N 20.152 -23.959 22.801 -6.514 -0.955 0.215  C28  A1AQM 31 
A1AQM C29  C23 C  0 1 Y N N N N N 21.447 -23.585 23.092 -5.143 -0.881 0.386  C29  A1AQM 32 
A1AQM CL30 CL1 CL 0 0 N N N N N N 21.701 -22.658 24.498 -4.326 -2.057 1.367  CL30 A1AQM 33 
A1AQM H1   H1  H  0 1 N N N N N N 35.114 -20.758 21.346 7.976  -2.560 0.948  H1   A1AQM 34 
A1AQM H2   H2  H  0 1 N N N N N N 33.431 -20.280 20.942 6.370  -2.920 0.270  H2   A1AQM 35 
A1AQM H3   H3  H  0 1 N N N N N N 34.033 -20.111 22.626 7.444  -1.763 -0.552 H3   A1AQM 36 
A1AQM H4   H4  H  0 1 N N N N N N 33.642 -22.754 21.115 6.194  -1.381 2.206  H4   A1AQM 37 
A1AQM H5   H5  H  0 1 N N N N N N 34.244 -22.584 22.799 7.269  -0.224 1.384  H5   A1AQM 38 
A1AQM H6   H6  H  0 1 N N N N N N 28.481 -23.470 24.070 1.509  1.082  1.321  H6   A1AQM 39 
A1AQM H7   H7  H  0 1 N N N N N N 23.887 -24.961 24.162 -3.229 1.456  1.637  H7   A1AQM 40 
A1AQM H8   H8  H  0 1 N N N N N N 18.890 -25.003 21.433 -8.236 -0.081 -0.698 H8   A1AQM 41 
A1AQM H9   H9  H  0 1 N N N N N N 27.445 -25.037 24.847 -1.573 2.330  2.897  H9   A1AQM 42 
A1AQM H10  H10 H  0 1 N N N N N N 26.303 -26.544 26.418 0.553  1.650  4.075  H10  A1AQM 43 
A1AQM H11  H11 H  0 1 N N N N N N 24.709 -25.913 25.881 -0.558 0.292  3.771  H11  A1AQM 44 
A1AQM H12  H12 H  0 1 N N N N N N 25.749 -26.821 24.732 0.876  0.518  2.740  H12  A1AQM 45 
A1AQM H13  H13 H  0 1 N N N N N N 26.936 -24.347 27.175 0.943  2.633  1.200  H13  A1AQM 46 
A1AQM H14  H14 H  0 1 N N N N N N 27.084 -22.965 26.037 -0.453 3.737  1.248  H14  A1AQM 47 
A1AQM H15  H15 H  0 1 N N N N N N 25.462 -23.513 26.578 0.606  3.578  2.670  H15  A1AQM 48 
A1AQM H16  H16 H  0 1 N N N N N N 32.198 -21.751 25.924 7.106  1.807  0.062  H16  A1AQM 49 
A1AQM H17  H17 H  0 1 N N N N N N 33.573 -22.394 24.964 7.356  0.639  -1.258 H17  A1AQM 50 
A1AQM H18  H18 H  0 1 N N N N N N 33.933 -20.247 25.721 7.048  2.860  -2.081 H18  A1AQM 51 
A1AQM H19  H19 H  0 1 N N N N N N 26.235 -21.207 20.282 -0.287 -1.603 -2.444 H19  A1AQM 52 
A1AQM H20  H20 H  0 1 N N N N N N 20.731 -25.674 19.946 -6.967 1.727  -1.783 H20  A1AQM 53 
A1AQM H21  H21 H  0 1 N N N N N N 19.341 -23.668 23.452 -7.075 -1.745 0.693  H21  A1AQM 54 
# 
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 
A1AQM F25 C24  SING N N 1  
A1AQM F22 C21  SING N N 2  
A1AQM O5  C4   DOUB N N 3  
A1AQM O18 C17  DOUB N N 4  
A1AQM C26 C24  DOUB Y N 5  
A1AQM C26 C27  SING Y N 6  
A1AQM C24 C23  SING Y N 7  
A1AQM C20 C21  DOUB Y N 8  
A1AQM C20 C19  SING Y N 9  
A1AQM C21 C11  SING Y N 10 
A1AQM C27 C28  DOUB Y N 11 
A1AQM C1  C2   SING N N 12 
A1AQM C17 C19  SING N N 13 
A1AQM C17 N16  SING N N 14 
A1AQM C4  N3   SING N N 15 
A1AQM C4  N6   SING N N 16 
A1AQM C19 C13  DOUB Y N 17 
A1AQM C2  N3   SING N N 18 
A1AQM C23 N16  SING N N 19 
A1AQM C23 C29  DOUB Y N 20 
A1AQM C11 N6   SING N N 21 
A1AQM C11 C12  DOUB Y N 22 
A1AQM N3  C8   SING N N 23 
A1AQM N16 C15  SING N N 24 
A1AQM N6  N7   SING N N 25 
A1AQM C28 C29  SING Y N 26 
A1AQM C29 CL30 SING N N 27 
A1AQM C13 C12  SING Y N 28 
A1AQM C13 C14  SING N N 29 
A1AQM C15 C14  DOUB N N 30 
A1AQM C8  N7   DOUB N N 31 
A1AQM C8  C9   SING N N 32 
A1AQM C14 C31  SING N N 33 
A1AQM O10 C9   SING N N 34 
A1AQM C31 C32  SING N N 35 
A1AQM C31 C33  SING N N 36 
A1AQM C1  H1   SING N N 37 
A1AQM C1  H2   SING N N 38 
A1AQM C1  H3   SING N N 39 
A1AQM C2  H4   SING N N 40 
A1AQM C2  H5   SING N N 41 
A1AQM C12 H6   SING N N 42 
A1AQM C15 H7   SING N N 43 
A1AQM C27 H8   SING N N 44 
A1AQM C31 H9   SING N N 45 
A1AQM C32 H10  SING N N 46 
A1AQM C32 H11  SING N N 47 
A1AQM C32 H12  SING N N 48 
A1AQM C33 H13  SING N N 49 
A1AQM C33 H14  SING N N 50 
A1AQM C33 H15  SING N N 51 
A1AQM C9  H16  SING N N 52 
A1AQM C9  H17  SING N N 53 
A1AQM O10 H18  SING N N 54 
A1AQM C20 H19  SING N N 55 
A1AQM C26 H20  SING N N 56 
A1AQM C28 H21  SING N N 57 
# 
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 
A1AQM SMILES           ACDLabs              12.01 "CC(C)C1=CN(c2c(F)cccc2Cl)C(=O)c2cc(F)c(cc21)N1N=C(CO)N(CC)C1=O"                                                                                           
A1AQM InChI            InChI                1.06  "InChI=1S/C23H21ClF2N4O3/c1-4-28-20(11-31)27-30(23(28)33)19-9-13-14(8-18(19)26)22(32)29(10-15(13)12(2)3)21-16(24)6-5-7-17(21)25/h5-10,12,31H,4,11H2,1-3H3" 
A1AQM InChIKey         InChI                1.06  JIAAFQOLGVGLEY-UHFFFAOYSA-N                                                                                                                                
A1AQM SMILES_CANONICAL CACTVS               3.385 "CCN1C(=NN(C1=O)c2cc3C(=CN(C(=O)c3cc2F)c4c(F)cccc4Cl)C(C)C)CO"                                                                                             
A1AQM SMILES           CACTVS               3.385 "CCN1C(=NN(C1=O)c2cc3C(=CN(C(=O)c3cc2F)c4c(F)cccc4Cl)C(C)C)CO"                                                                                             
A1AQM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(C=C3C(C)C)c4c(cccc4Cl)F)CO"                                                                                             
A1AQM SMILES           "OpenEye OEToolkits" 2.0.7 "CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(C=C3C(C)C)c4c(cccc4Cl)F)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 
A1AQM "SYSTEMATIC NAME" ACDLabs              12.01 "(2M,6P)-2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-4-(propan-2-yl)isoquinolin-1(2H)-one" 
A1AQM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(2-chloranyl-6-fluoranyl-phenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxidanylidene-1,2,4-triazol-1-yl]-7-fluoranyl-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 
A1AQM "Create component" 2024-04-30 RCSB 
A1AQM "Initial release"  2024-07-03 RCSB 
# 
