data_A1A1D
# 
_chem_comp.id                                    A1A1D 
_chem_comp.name                                  "6-methoxy-4-[(methylamino)methyl]-2-(6-{4-[(2S)-4,4,4-trifluorobutan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)-2,3-dihydro-1H-isoindol-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H23 F3 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-07 
_chem_comp.pdbx_modified_date                    2024-12-13 
_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                        460.452 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A1D 
_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        9CZU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1A1D C5  C1  C 0 1 Y N N N N N -12.422 39.842 -16.929 1.352  3.787  0.693  C5  A1A1D 1  
A1A1D C4  C2  C 0 1 Y N N N N N -12.838 39.610 -18.225 2.519  3.178  0.260  C4  A1A1D 2  
A1A1D C1  C3  C 0 1 Y N N N N N -12.213 41.139 -16.491 0.172  3.063  0.653  C1  A1A1D 3  
A1A1D C15 C4  C 0 1 Y N N N N N -11.583 46.520 -15.033 -3.115 -1.954 -0.307 C15 A1A1D 4  
A1A1D C17 C5  C 0 1 Y N N N N N -11.781 48.179 -16.779 -5.259 -0.955 0.121  C17 A1A1D 5  
A1A1D C7  C6  C 0 1 Y N N N N N -13.962 40.633 -22.541 5.147  -0.269 -1.364 C7  A1A1D 6  
A1A1D C14 C7  C 0 1 Y N N N N N -11.848 45.532 -15.979 -2.502 -0.718 -0.098 C14 A1A1D 7  
A1A1D C13 C8  C 0 1 Y N N N N N -12.116 45.852 -17.302 -3.287 0.393  0.221  C13 A1A1D 8  
A1A1D C18 C9  C 0 1 Y N N N N N -12.068 47.187 -17.722 -4.653 0.272  0.329  C18 A1A1D 9  
A1A1D C16 C10 C 0 1 Y N N N N N -11.556 47.845 -15.447 -4.491 -2.066 -0.201 C16 A1A1D 10 
A1A1D C3  C11 C 0 1 Y N N N N N -13.052 40.700 -19.062 2.470  1.864  -0.201 C3  A1A1D 11 
A1A1D C2  C12 C 0 1 Y N N N N N -12.461 42.184 -17.405 0.191  1.756  0.176  C2  A1A1D 12 
A1A1D C6  C13 C 0 1 Y N N N N N -13.506 40.449 -20.441 3.710  1.202  -0.661 C6  A1A1D 13 
A1A1D C11 C14 C 0 1 N N N N N N -11.932 44.064 -15.814 -1.091 -0.290 -0.144 C11 A1A1D 14 
A1A1D C12 C15 C 0 1 N N N N N N -12.404 44.601 -18.086 -2.338 1.554  0.380  C12 A1A1D 15 
A1A1D C9  C16 C 0 1 N N N N N N -11.405 42.695 -21.965 2.669  -1.731 -2.420 C9  A1A1D 16 
A1A1D C21 C17 C 0 1 N N N N N N -12.783 49.267 -20.851 -6.509 3.478  -0.234 C21 A1A1D 17 
A1A1D C20 C18 C 0 1 N N N N N N -10.994 48.650 -13.242 -4.242 -4.370 -0.732 C20 A1A1D 18 
A1A1D C19 C19 C 0 1 N N N N N N -12.345 47.481 -19.171 -5.491 1.477  0.673  C19 A1A1D 19 
A1A1D C10 C20 C 0 1 N N N N N N -13.689 43.554 -22.531 3.183  -2.252 -0.031 C10 A1A1D 20 
A1A1D C8  C21 C 0 1 N N S N N N -12.871 42.705 -21.557 2.805  -1.142 -1.014 C8  A1A1D 21 
A1A1D C22 C22 C 0 1 N N N N N N -13.997 44.922 -22.045 3.180  -1.693 1.394  C22 A1A1D 22 
A1A1D N4  N1  N 0 1 Y N N N N N -14.326 39.440 -22.180 5.735  0.889  -1.224 N4  A1A1D 23 
A1A1D N1  N2  N 0 1 Y N N N N N -12.878 41.969 -18.665 1.320  1.199  -0.227 N1  A1A1D 24 
A1A1D N5  N3  N 0 1 Y N N N N N -14.046 39.314 -20.827 4.889  1.764  -0.808 N5  A1A1D 25 
A1A1D N3  N4  N 0 1 Y N N N N N -13.413 41.328 -21.494 3.848  -0.114 -1.014 N3  A1A1D 26 
A1A1D N2  N5  N 0 1 N N N N N N -12.289 43.555 -17.061 -0.993 1.022  0.132  N2  A1A1D 27 
A1A1D N6  N6  N 0 1 N N N N N N -12.277 48.933 -19.496 -5.695 2.292  -0.532 N6  A1A1D 28 
A1A1D O1  O1  O 0 1 N N N N N N -11.778 43.400 -14.805 -0.151 -1.019 -0.394 O1  A1A1D 29 
A1A1D O2  O2  O 0 1 N N N N N N -11.278 48.906 -14.620 -5.091 -3.269 -0.403 O2  A1A1D 30 
A1A1D F1  F1  F 0 1 N N N N N N -14.799 45.556 -22.849 3.395  -2.735 2.303  F1  A1A1D 31 
A1A1D F2  F2  F 0 1 N N N N N N -14.620 44.920 -20.872 4.199  -0.743 1.524  F2  A1A1D 32 
A1A1D F3  F3  F 0 1 N N N N N N -12.898 45.667 -21.913 1.945  -1.092 1.657  F3  A1A1D 33 
A1A1D H3  H1  H 0 1 N N N N N N -12.260 39.012 -16.257 1.364  4.803  1.060  H3  A1A1D 34 
A1A1D H2  H2  H 0 1 N N N N N N -12.994 38.603 -18.582 3.456  3.716  0.279  H2  A1A1D 35 
A1A1D H1  H3  H 0 1 N N N N N N -11.873 41.343 -15.486 -0.753 3.508  0.988  H1  A1A1D 36 
A1A1D H13 H4  H 0 1 N N N N N N -11.403 46.261 -14.000 -2.519 -2.820 -0.553 H13 A1A1D 37 
A1A1D H14 H5  H 0 1 N N N N N N -11.734 49.213 -17.087 -6.332 -1.047 0.202  H14 A1A1D 38 
A1A1D H4  H6  H 0 1 N N N N N N -14.077 41.028 -23.540 5.611  -1.184 -1.703 H4  A1A1D 39 
A1A1D H12 H7  H 0 1 N N N N N N -13.415 44.626 -18.518 -2.573 2.332  -0.347 H12 A1A1D 40 
A1A1D H11 H8  H 0 1 N N N N N N -11.666 44.455 -18.888 -2.402 1.954  1.392  H11 A1A1D 41 
A1A1D H8  H9  H 0 1 N N N N N N -10.831 42.081 -21.256 3.588  -2.253 -2.685 H8  A1A1D 42 
A1A1D H6  H10 H 0 1 N N N N N N -11.309 42.273 -22.976 1.834  -2.431 -2.441 H6  A1A1D 43 
A1A1D H7  H11 H 0 1 N N N N N N -11.016 43.724 -21.958 2.488  -0.928 -3.134 H7  A1A1D 44 
A1A1D H22 H12 H 0 1 N N N N N N -12.701 50.351 -21.017 -7.482 3.164  0.145  H22 A1A1D 45 
A1A1D H21 H13 H 0 1 N N N N N N -12.187 48.735 -21.607 -6.005 4.085  0.518  H21 A1A1D 46 
A1A1D H23 H14 H 0 1 N N N N N N -13.837 48.962 -20.934 -6.645 4.063  -1.143 H23 A1A1D 47 
A1A1D H18 H15 H 0 1 N N N N N N -10.795 49.601 -12.725 -3.705 -4.152 -1.655 H18 A1A1D 48 
A1A1D H19 H16 H 0 1 N N N N N N -11.858 48.153 -12.776 -3.527 -4.531 0.075  H19 A1A1D 49 
A1A1D H20 H17 H 0 1 N N N N N N -10.111 47.999 -13.165 -4.846 -5.267 -0.867 H20 A1A1D 50 
A1A1D H15 H18 H 0 1 N N N N N N -13.353 47.114 -19.416 -6.457 1.150  1.058  H15 A1A1D 51 
A1A1D H16 H19 H 0 1 N N N N N N -11.602 46.950 -19.784 -4.979 2.070  1.431  H16 A1A1D 52 
A1A1D H9  H20 H 0 1 N N N N N N -14.640 43.036 -22.724 2.459  -3.064 -0.104 H9  A1A1D 53 
A1A1D H10 H21 H 0 1 N N N N N N -13.122 43.642 -23.470 4.177  -2.628 -0.272 H10 A1A1D 54 
A1A1D H5  H22 H 0 1 N N N N N N -12.947 43.161 -20.559 1.856  -0.697 -0.713 H5  A1A1D 55 
A1A1D H17 H23 H 0 1 N N N N N N -11.323 49.226 -19.435 -6.109 1.745  -1.272 H17 A1A1D 56 
# 
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 
A1A1D F1  C22 SING N N 1  
A1A1D C7  N4  DOUB Y N 2  
A1A1D C7  N3  SING Y N 3  
A1A1D C10 C22 SING N N 4  
A1A1D C10 C8  SING N N 5  
A1A1D N4  N5  SING Y N 6  
A1A1D C22 F3  SING N N 7  
A1A1D C22 F2  SING N N 8  
A1A1D C9  C8  SING N N 9  
A1A1D C8  N3  SING N N 10 
A1A1D N3  C6  SING Y N 11 
A1A1D C21 N6  SING N N 12 
A1A1D N5  C6  DOUB Y N 13 
A1A1D C6  C3  SING N N 14 
A1A1D N6  C19 SING N N 15 
A1A1D C19 C18 SING N N 16 
A1A1D C3  N1  DOUB Y N 17 
A1A1D C3  C4  SING Y N 18 
A1A1D N1  C2  SING Y N 19 
A1A1D C4  C5  DOUB Y N 20 
A1A1D C12 C13 SING N N 21 
A1A1D C12 N2  SING N N 22 
A1A1D C18 C13 DOUB Y N 23 
A1A1D C18 C17 SING Y N 24 
A1A1D C2  N2  SING N N 25 
A1A1D C2  C1  DOUB Y N 26 
A1A1D C13 C14 SING Y N 27 
A1A1D N2  C11 SING N N 28 
A1A1D C5  C1  SING Y N 29 
A1A1D C17 C16 DOUB Y N 30 
A1A1D C14 C11 SING N N 31 
A1A1D C14 C15 DOUB Y N 32 
A1A1D C11 O1  DOUB N N 33 
A1A1D C16 C15 SING Y N 34 
A1A1D C16 O2  SING N N 35 
A1A1D O2  C20 SING N N 36 
A1A1D C5  H3  SING N N 37 
A1A1D C4  H2  SING N N 38 
A1A1D C1  H1  SING N N 39 
A1A1D C15 H13 SING N N 40 
A1A1D C17 H14 SING N N 41 
A1A1D C7  H4  SING N N 42 
A1A1D C12 H12 SING N N 43 
A1A1D C12 H11 SING N N 44 
A1A1D C9  H8  SING N N 45 
A1A1D C9  H6  SING N N 46 
A1A1D C9  H7  SING N N 47 
A1A1D C21 H22 SING N N 48 
A1A1D C21 H21 SING N N 49 
A1A1D C21 H23 SING N N 50 
A1A1D C20 H18 SING N N 51 
A1A1D C20 H19 SING N N 52 
A1A1D C20 H20 SING N N 53 
A1A1D C19 H15 SING N N 54 
A1A1D C19 H16 SING N N 55 
A1A1D C10 H9  SING N N 56 
A1A1D C10 H10 SING N N 57 
A1A1D C8  H5  SING N N 58 
A1A1D N6  H17 SING N N 59 
# 
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 
A1A1D SMILES           ACDLabs              12.01 "FC(F)(F)CC(C)n1cnnc1c1cccc(n1)N1Cc2c(cc(cc2CNC)OC)C1=O"                                                                                                              
A1A1D InChI            InChI                1.06  "InChI=1S/C22H23F3N6O2/c1-13(9-22(23,24)25)31-12-27-29-20(31)18-5-4-6-19(28-18)30-11-17-14(10-26-2)7-15(33-3)8-16(17)21(30)32/h4-8,12-13,26H,9-11H2,1-3H3/t13-/m0/s1" 
A1A1D InChIKey         InChI                1.06  DVPICGLUATZNJY-ZDUSSCGKSA-N                                                                                                                                           
A1A1D SMILES_CANONICAL CACTVS               3.385 "CNCc1cc(OC)cc2C(=O)N(Cc12)c3cccc(n3)c4nncn4[C@@H](C)CC(F)(F)F"                                                                                                       
A1A1D SMILES           CACTVS               3.385 "CNCc1cc(OC)cc2C(=O)N(Cc12)c3cccc(n3)c4nncn4[CH](C)CC(F)(F)F"                                                                                                         
A1A1D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](CC(F)(F)F)n1cnnc1c2cccc(n2)N3Cc4c(cc(cc4C3=O)OC)CNC"                                                                                                         
A1A1D SMILES           "OpenEye OEToolkits" 2.0.7 "CC(CC(F)(F)F)n1cnnc1c2cccc(n2)N3Cc4c(cc(cc4C3=O)OC)CNC"                                                                                                              
# 
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 
A1A1D "SYSTEMATIC NAME" ACDLabs              12.01 "6-methoxy-4-[(methylamino)methyl]-2-(6-{4-[(2S)-4,4,4-trifluorobutan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)-2,3-dihydro-1H-isoindol-1-one" 
A1A1D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-methoxy-4-(methylaminomethyl)-2-[6-[4-[(2~{S})-4,4,4-tris(fluoranyl)butan-2-yl]-1,2,4-triazol-3-yl]pyridin-2-yl]-3~{H}-isoindol-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 
A1A1D "Create component" 2024-08-07 RCSB 
A1A1D "Initial release"  2024-12-18 RCSB 
# 
