data_A1A1E
# 
_chem_comp.id                                    A1A1E 
_chem_comp.name                                  "4-(aminomethyl)-2-{6-[4-(propan-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                               "C19 H20 N6 O" 
_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                        348.402 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A1E 
_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        9CZT 
_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 
A1A1E C16 C1  C 0 1 Y N N N N N -12.712 -55.032 -34.276 -4.582 -2.453 0.171  C16 A1A1E 1  
A1A1E C5  C2  C 0 1 Y N N N N N -8.621  -52.868 -41.039 1.287  3.438  0.239  C5  A1A1E 2  
A1A1E C15 C3  C 0 1 Y N N N N N -11.569 -55.053 -35.064 -3.205 -2.374 0.175  C15 A1A1E 3  
A1A1E C17 C4  C 0 1 Y N N N N N -13.798 -54.247 -34.637 -5.349 -1.301 0.152  C17 A1A1E 4  
A1A1E C4  C5  C 0 1 Y N N N N N -9.422  -52.098 -41.867 2.478  2.737  0.150  C4  A1A1E 5  
A1A1E C1  C6  C 0 1 Y N N N N N -9.127  -53.352 -39.843 0.098  2.728  0.243  C1  A1A1E 6  
A1A1E C7  C7  C 0 1 Y N N N N N -13.248 -49.927 -43.191 5.170  -1.015 -0.186 C7  A1A1E 7  
A1A1E C14 C8  C 0 1 Y N N N N N -11.557 -54.309 -36.246 -2.582 -1.124 0.165  C14 A1A1E 8  
A1A1E C13 C9  C 0 1 Y N N N N N -12.651 -53.547 -36.626 -3.366 0.032  0.152  C13 A1A1E 9  
A1A1E C18 C10 C 0 1 Y N N N N N -13.785 -53.484 -35.805 -4.738 -0.059 0.142  C18 A1A1E 10 
A1A1E C3  C11 C 0 1 Y N N N N N -10.722 -51.816 -41.461 2.445  1.347  0.065  C3  A1A1E 11 
A1A1E C2  C12 C 0 1 Y N N N N N -10.456 -53.036 -39.531 0.133  1.340  0.151  C2  A1A1E 12 
A1A1E C6  C13 C 0 1 Y N N N N N -11.581 -51.004 -42.344 3.710  0.587  -0.030 C6  A1A1E 13 
A1A1E C11 C14 C 0 1 N N N N N N -10.527 -54.231 -37.308 -1.163 -0.721 0.166  C11 A1A1E 14 
A1A1E C12 C15 C 0 1 N N N N N N -12.442 -53.002 -38.011 -2.407 1.197  0.144  C12 A1A1E 15 
A1A1E C9  C16 C 0 1 N N N N N N -14.902 -50.276 -40.726 2.823  -2.554 -1.451 C9  A1A1E 16 
A1A1E C10 C17 C 0 1 N N N N N N -12.822 -49.068 -39.990 2.918  -2.719 1.040  C10 A1A1E 17 
A1A1E C19 C18 C 0 1 N N N N N N -14.938 -52.602 -36.205 -5.577 1.194  0.128  C19 A1A1E 18 
A1A1E C8  C19 C 0 1 N N N N N N -13.386 -50.316 -40.656 2.760  -1.762 -0.143 C8  A1A1E 19 
A1A1E N4  N1  N 0 1 Y N N N N N -12.372 -50.079 -44.143 5.784  0.138  -0.139 N4  A1A1E 20 
A1A1E N1  N2  N 0 1 Y N N N N N -11.252 -52.310 -40.332 1.286  0.697  0.071  N1  A1A1E 21 
A1A1E N5  N3  N 0 1 Y N N N N N -11.304 -50.783 -43.611 4.925  1.090  -0.047 N5  A1A1E 22 
A1A1E N3  N4  N 0 1 Y N N N N N -12.807 -50.478 -42.014 3.840  -0.773 -0.119 N3  A1A1E 23 
A1A1E N2  N5  N 0 1 N N N N N N -11.067 -53.419 -38.306 -1.059 0.619  0.154  N2  A1A1E 24 
A1A1E N6  N6  N 0 1 N N N N N N -16.057 -52.627 -35.223 -5.640 1.725  -1.240 N6  A1A1E 25 
A1A1E O1  O1  O 0 1 N N N N N N -9.455  -54.796 -37.375 -0.223 -1.491 0.177  O1  A1A1E 26 
A1A1E H1  H1  H 0 1 N N N N N N -12.756 -55.630 -33.378 -5.065 -3.420 0.179  H1  A1A1E 27 
A1A1E H2  H2  H 0 1 N N N N N N -7.604  -53.091 -41.325 1.285  4.516  0.310  H2  A1A1E 28 
A1A1E H3  H3  H 0 1 N N N N N N -10.707 -55.633 -34.769 -2.611 -3.275 0.186  H3  A1A1E 29 
A1A1E H4  H4  H 0 1 N N N N N N -14.671 -54.226 -34.001 -6.427 -1.372 0.144  H4  A1A1E 30 
A1A1E H5  H5  H 0 1 N N N N N N -9.045  -51.725 -42.808 3.422  3.262  0.145  H5  A1A1E 31 
A1A1E H6  H6  H 0 1 N N N N N N -8.521  -53.949 -39.178 -0.847 3.246  0.316  H6  A1A1E 32 
A1A1E H7  H7  H 0 1 N N N N N N -14.200 -49.431 -43.312 5.639  -1.985 -0.268 H7  A1A1E 33 
A1A1E H8  H8  H 0 1 N N N N N N -12.538 -51.906 -38.027 -2.552 1.795  -0.756 H8  A1A1E 34 
A1A1E H9  H9  H 0 1 N N N N N N -13.154 -53.443 -38.724 -2.559 1.813  1.031  H9  A1A1E 35 
A1A1E H10 H10 H 0 1 N N N N N N -15.313 -50.156 -39.713 3.784  -3.063 -1.521 H10 A1A1E 36 
A1A1E H11 H11 H 0 1 N N N N N N -15.218 -49.429 -41.353 2.020  -3.290 -1.469 H11 A1A1E 37 
A1A1E H12 H12 H 0 1 N N N N N N -15.274 -51.214 -41.164 2.711  -1.873 -2.294 H12 A1A1E 38 
A1A1E H13 H13 H 0 1 N N N N N N -13.258 -48.959 -38.986 3.879  -3.228 0.970  H13 A1A1E 39 
A1A1E H14 H14 H 0 1 N N N N N N -11.729 -49.159 -39.907 2.872  -2.155 1.972  H14 A1A1E 40 
A1A1E H15 H15 H 0 1 N N N N N N -13.072 -48.185 -40.596 2.114  -3.455 1.022  H15 A1A1E 41 
A1A1E H16 H16 H 0 1 N N N N N N -14.574 -51.568 -36.295 -6.584 0.960  0.473  H16 A1A1E 42 
A1A1E H17 H17 H 0 1 N N N N N N -15.319 -52.943 -37.179 -5.130 1.938  0.786  H17 A1A1E 43 
A1A1E H18 H18 H 0 1 N N N N N N -13.096 -51.186 -40.048 1.799  -1.253 -0.073 H18 A1A1E 44 
A1A1E H19 H19 H 0 1 N N N N N N -16.791 -52.026 -35.538 -5.991 1.030  -1.883 H19 A1A1E 45 
A1A1E H20 H20 H 0 1 N N N N N N -16.404 -53.561 -35.137 -6.197 2.565  -1.277 H20 A1A1E 46 
# 
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 
A1A1E N4  N5  SING Y N 1  
A1A1E N4  C7  DOUB Y N 2  
A1A1E N5  C6  DOUB Y N 3  
A1A1E C7  N3  SING Y N 4  
A1A1E C6  N3  SING Y N 5  
A1A1E C6  C3  SING N N 6  
A1A1E N3  C8  SING N N 7  
A1A1E C4  C3  DOUB Y N 8  
A1A1E C4  C5  SING Y N 9  
A1A1E C3  N1  SING Y N 10 
A1A1E C5  C1  DOUB Y N 11 
A1A1E C9  C8  SING N N 12 
A1A1E C8  C10 SING N N 13 
A1A1E N1  C2  DOUB Y N 14 
A1A1E C1  C2  SING Y N 15 
A1A1E C2  N2  SING N N 16 
A1A1E N2  C12 SING N N 17 
A1A1E N2  C11 SING N N 18 
A1A1E C12 C13 SING N N 19 
A1A1E O1  C11 DOUB N N 20 
A1A1E C11 C14 SING N N 21 
A1A1E C13 C14 DOUB Y N 22 
A1A1E C13 C18 SING Y N 23 
A1A1E C14 C15 SING Y N 24 
A1A1E C19 C18 SING N N 25 
A1A1E C19 N6  SING N N 26 
A1A1E C18 C17 DOUB Y N 27 
A1A1E C15 C16 DOUB Y N 28 
A1A1E C17 C16 SING Y N 29 
A1A1E C16 H1  SING N N 30 
A1A1E C5  H2  SING N N 31 
A1A1E C15 H3  SING N N 32 
A1A1E C17 H4  SING N N 33 
A1A1E C4  H5  SING N N 34 
A1A1E C1  H6  SING N N 35 
A1A1E C7  H7  SING N N 36 
A1A1E C12 H8  SING N N 37 
A1A1E C12 H9  SING N N 38 
A1A1E C9  H10 SING N N 39 
A1A1E C9  H11 SING N N 40 
A1A1E C9  H12 SING N N 41 
A1A1E C10 H13 SING N N 42 
A1A1E C10 H14 SING N N 43 
A1A1E C10 H15 SING N N 44 
A1A1E C19 H16 SING N N 45 
A1A1E C19 H17 SING N N 46 
A1A1E C8  H18 SING N N 47 
A1A1E N6  H19 SING N N 48 
A1A1E N6  H20 SING N N 49 
# 
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 
A1A1E SMILES           ACDLabs              12.01 "CC(C)n1cnnc1c1cccc(n1)N1Cc2c(cccc2CN)C1=O"                                                                                        
A1A1E InChI            InChI                1.06  "InChI=1S/C19H20N6O/c1-12(2)25-11-21-23-18(25)16-7-4-8-17(22-16)24-10-15-13(9-20)5-3-6-14(15)19(24)26/h3-8,11-12H,9-10,20H2,1-2H3" 
A1A1E InChIKey         InChI                1.06  BSNVVHMZMJKTCO-UHFFFAOYSA-N                                                                                                        
A1A1E SMILES_CANONICAL CACTVS               3.385 "CC(C)n1cnnc1c2cccc(n2)N3Cc4c(CN)cccc4C3=O"                                                                                        
A1A1E SMILES           CACTVS               3.385 "CC(C)n1cnnc1c2cccc(n2)N3Cc4c(CN)cccc4C3=O"                                                                                        
A1A1E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)n1cnnc1c2cccc(n2)N3Cc4c(cccc4C3=O)CN"                                                                                        
A1A1E SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)n1cnnc1c2cccc(n2)N3Cc4c(cccc4C3=O)CN"                                                                                        
# 
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 
A1A1E "SYSTEMATIC NAME" ACDLabs              12.01 "4-(aminomethyl)-2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one" 
A1A1E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-(aminomethyl)-2-[6-(4-propan-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 
A1A1E "Create component" 2024-08-07 RCSB 
A1A1E "Initial release"  2024-12-18 RCSB 
# 
