data_A1A1A
# 
_chem_comp.id                                    A1A1A 
_chem_comp.name                                  "4-[(1R)-1-aminopropyl]-6-methoxy-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                               "C22 H26 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                        406.481 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A1A 
_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        9D00 
_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 
A1A1A C11 C1  C 0 1 Y N N N N N 93.839 60.868 120.284 2.250  3.520  0.393  C11 A1A1A 1  
A1A1A C14 C2  C 0 1 Y N N N N N 93.306 61.039 119.004 3.413  2.778  0.264  C14 A1A1A 2  
A1A1A C12 C3  C 0 1 Y N N N N N 94.429 59.647 120.632 1.034  2.856  0.371  C12 A1A1A 3  
A1A1A C1  C4  C 0 1 Y N N N N N 96.873 54.791 121.698 -2.463 -2.105 0.093  C1  A1A1A 4  
A1A1A C3  C5  C 0 1 Y N N N N N 96.820 53.064 119.971 -4.569 -0.947 0.136  C3  A1A1A 5  
A1A1A C16 C6  C 0 1 Y N N N N N 92.433 59.883 114.685 5.956  -1.058 -0.242 C16 A1A1A 6  
A1A1A C6  C7  C 0 1 Y N N N N N 96.154 55.572 120.814 -1.794 -0.882 0.135  C6  A1A1A 7  
A1A1A C5  C8  C 0 1 Y N N N N N 95.734 55.151 119.549 -2.532 0.304  0.178  C5  A1A1A 8  
A1A1A C4  C9  C 0 1 Y N N N N N 96.072 53.874 119.088 -3.908 0.268  0.179  C4  A1A1A 9  
A1A1A C2  C10 C 0 1 Y N N N N N 97.200 53.501 121.254 -3.848 -2.132 0.088  C2  A1A1A 10 
A1A1A C13 C11 C 0 1 Y N N N N N 93.423 59.994 118.098 3.325  1.395  0.117  C13 A1A1A 11 
A1A1A C10 C12 C 0 1 Y N N N N N 94.506 58.651 119.641 1.015  1.474  0.216  C10 A1A1A 12 
A1A1A C15 C13 C 0 1 Y N N N N N 92.974 60.147 116.745 4.560  0.592  -0.015 C15 A1A1A 13 
A1A1A C9  C14 C 0 1 N N N N N N 95.731 56.952 121.032 -0.360 -0.535 0.146  C9  A1A1A 14 
A1A1A C8  C15 C 0 1 N N N N N N 94.992 56.282 118.899 -1.529 1.429  0.217  C8  A1A1A 15 
A1A1A C22 C16 C 0 1 N N N N N N 96.715 55.123 116.304 -5.544 3.469  -1.134 C22 A1A1A 16 
A1A1A C18 C17 C 0 1 N N N N N N 93.122 57.098 114.451 3.548  -2.458 -1.553 C18 A1A1A 17 
A1A1A C19 C18 C 0 1 N N N N N N 91.777 57.094 116.434 3.643  -2.718 0.930  C19 A1A1A 18 
A1A1A C7  C19 C 0 1 N N N N N N 98.141 52.911 123.338 -3.699 -4.503 -0.001 C7  A1A1A 19 
A1A1A C21 C20 C 0 1 N N N N N N 96.651 53.642 116.579 -4.855 2.104  -1.193 C21 A1A1A 20 
A1A1A C20 C21 C 0 1 N N R N N N 95.710 53.358 117.733 -4.694 1.553  0.226  C20 A1A1A 21 
A1A1A C17 C22 C 0 1 N N N N N N 93.017 57.724 115.830 3.519  -1.713 -0.216 C17 A1A1A 22 
A1A1A N5  N1  N 0 1 Y N N N N N 92.308 61.169 114.943 6.614  0.067  -0.150 N5  A1A1A 23 
A1A1A N2  N2  N 0 1 Y N N N N N 94.031 58.823 118.394 2.142  0.791  0.100  N2  A1A1A 24 
A1A1A N3  N3  N 0 1 Y N N N N N 92.657 61.331 116.258 5.793  1.047  -0.016 N3  A1A1A 25 
A1A1A N4  N4  N 0 1 Y N N N N N 92.860 59.186 115.772 4.636  -0.767 -0.160 N4  A1A1A 26 
A1A1A N1  N5  N 0 1 N N N N N N 95.048 57.375 119.880 -0.204 0.800  0.193  N1  A1A1A 27 
A1A1A N6  N6  N 0 1 N N N N N N 95.710 51.889 117.636 -6.020 1.295  0.804  N6  A1A1A 28 
A1A1A O2  O1  O 0 1 N N N N N N 96.045 57.568 122.043 0.550  -1.340 0.117  O2  A1A1A 29 
A1A1A O1  O2  O 0 1 N N N N N N 97.919 52.552 121.963 -4.503 -3.322 0.047  O1  A1A1A 30 
A1A1A H8  H1  H 0 1 N N N N N N 93.796 61.674 121.002 2.290  4.592  0.513  H8  A1A1A 31 
A1A1A H10 H2  H 0 1 N N N N N N 92.816 61.960 118.727 4.376  3.266  0.277  H10 A1A1A 32 
A1A1A H9  H3  H 0 1 N N N N N N 94.812 59.475 121.627 0.110  3.406  0.474  H9  A1A1A 33 
A1A1A H1  H4  H 0 1 N N N N N N 97.166 55.152 122.673 -1.904 -3.029 0.060  H1  A1A1A 34 
A1A1A H2  H5  H 0 1 N N N N N N 97.111 52.074 119.650 -5.649 -0.973 0.133  H2  A1A1A 35 
A1A1A H11 H6  H 0 1 N N N N N N 92.222 59.436 113.725 6.386  -2.041 -0.365 H11 A1A1A 36 
A1A1A H7  H7  H 0 1 N N N N N N 95.481 56.578 117.959 -1.654 2.072  -0.654 H7  A1A1A 37 
A1A1A H6  H8  H 0 1 N N N N N N 93.950 55.996 118.695 -1.651 2.009  1.132  H6  A1A1A 38 
A1A1A H26 H9  H 0 1 N N N N N N 97.401 55.311 115.465 -5.658 3.862  -2.145 H26 A1A1A 39 
A1A1A H24 H10 H 0 1 N N N N N N 95.711 55.492 116.046 -6.525 3.361  -0.673 H24 A1A1A 40 
A1A1A H25 H11 H 0 1 N N N N N N 97.079 55.647 117.200 -4.938 4.156  -0.544 H25 A1A1A 41 
A1A1A H15 H12 H 0 1 N N N N N N 93.237 56.009 114.550 2.716  -3.162 -1.594 H15 A1A1A 42 
A1A1A H13 H13 H 0 1 N N N N N N 92.210 57.319 113.878 3.459  -1.742 -2.370 H13 A1A1A 43 
A1A1A H14 H14 H 0 1 N N N N N N 93.995 57.513 113.926 4.488  -3.001 -1.646 H14 A1A1A 44 
A1A1A H18 H15 H 0 1 N N N N N N 91.619 57.493 117.447 2.812  -3.422 0.889  H18 A1A1A 45 
A1A1A H16 H16 H 0 1 N N N N N N 90.904 57.329 115.807 4.584  -3.261 0.837  H16 A1A1A 46 
A1A1A H17 H17 H 0 1 N N N N N N 91.908 56.003 116.486 3.622  -2.187 1.882  H17 A1A1A 47 
A1A1A H3  H18 H 0 1 N N N N N N 98.715 52.116 123.837 -3.075 -4.482 -0.894 H3  A1A1A 48 
A1A1A H4  H19 H 0 1 N N N N N N 98.705 53.854 123.384 -3.065 -4.548 0.884  H4  A1A1A 49 
A1A1A H5  H20 H 0 1 N N N N N N 97.173 53.038 123.845 -4.345 -5.381 -0.030 H5  A1A1A 50 
A1A1A H21 H21 H 0 1 N N N N N N 96.289 53.122 115.680 -5.460 1.416  -1.783 H21 A1A1A 51 
A1A1A H20 H22 H 0 1 N N N N N N 97.657 53.277 116.834 -3.873 2.212  -1.654 H20 A1A1A 52 
A1A1A H19 H23 H 0 1 N N N N N N 94.711 53.734 117.468 -4.165 2.281  0.840  H19 A1A1A 53 
A1A1A H12 H24 H 0 1 N N N N N N 93.900 57.456 116.429 2.578  -1.170 -0.124 H12 A1A1A 54 
A1A1A H58 H25 H 0 1 N N N N N N 95.119 51.508 118.347 -6.543 2.151  0.905  H58 A1A1A 55 
A1A1A H23 H26 H 0 1 N N N N N N 95.369 51.614 116.737 -6.530 0.623  0.251  H23 A1A1A 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 
A1A1A C18 C17 SING N N 1  
A1A1A C16 N5  DOUB Y N 2  
A1A1A C16 N4  SING Y N 3  
A1A1A N5  N3  SING Y N 4  
A1A1A N4  C17 SING N N 5  
A1A1A N4  C15 SING Y N 6  
A1A1A C17 C19 SING N N 7  
A1A1A N3  C15 DOUB Y N 8  
A1A1A C22 C21 SING N N 9  
A1A1A C21 C20 SING N N 10 
A1A1A C15 C13 SING N N 11 
A1A1A N6  C20 SING N N 12 
A1A1A C20 C4  SING N N 13 
A1A1A C13 N2  DOUB Y N 14 
A1A1A C13 C14 SING Y N 15 
A1A1A N2  C10 SING Y N 16 
A1A1A C8  C5  SING N N 17 
A1A1A C8  N1  SING N N 18 
A1A1A C14 C11 DOUB Y N 19 
A1A1A C4  C5  DOUB Y N 20 
A1A1A C4  C3  SING Y N 21 
A1A1A C5  C6  SING Y N 22 
A1A1A C10 N1  SING N N 23 
A1A1A C10 C12 DOUB Y N 24 
A1A1A N1  C9  SING N N 25 
A1A1A C3  C2  DOUB Y N 26 
A1A1A C11 C12 SING Y N 27 
A1A1A C6  C9  SING N N 28 
A1A1A C6  C1  DOUB Y N 29 
A1A1A C9  O2  DOUB N N 30 
A1A1A C2  C1  SING Y N 31 
A1A1A C2  O1  SING N N 32 
A1A1A O1  C7  SING N N 33 
A1A1A C11 H8  SING N N 34 
A1A1A C14 H10 SING N N 35 
A1A1A C12 H9  SING N N 36 
A1A1A C1  H1  SING N N 37 
A1A1A C3  H2  SING N N 38 
A1A1A C16 H11 SING N N 39 
A1A1A C8  H7  SING N N 40 
A1A1A C8  H6  SING N N 41 
A1A1A C22 H26 SING N N 42 
A1A1A C22 H24 SING N N 43 
A1A1A C22 H25 SING N N 44 
A1A1A C18 H15 SING N N 45 
A1A1A C18 H13 SING N N 46 
A1A1A C18 H14 SING N N 47 
A1A1A C19 H18 SING N N 48 
A1A1A C19 H16 SING N N 49 
A1A1A C19 H17 SING N N 50 
A1A1A C7  H3  SING N N 51 
A1A1A C7  H4  SING N N 52 
A1A1A C7  H5  SING N N 53 
A1A1A C21 H21 SING N N 54 
A1A1A C21 H20 SING N N 55 
A1A1A C20 H19 SING N N 56 
A1A1A C17 H12 SING N N 57 
A1A1A N6  H58 SING N N 58 
A1A1A N6  H23 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 
A1A1A SMILES           ACDLabs              12.01 "CC(C)n1cnnc1c1cccc(n1)N1Cc2c(cc(cc2C(N)CC)OC)C1=O"                                                                                                            
A1A1A InChI            InChI                1.06  "InChI=1S/C22H26N6O2/c1-5-18(23)15-9-14(30-4)10-16-17(15)11-27(22(16)29)20-8-6-7-19(25-20)21-26-24-12-28(21)13(2)3/h6-10,12-13,18H,5,11,23H2,1-4H3/t18-/m1/s1" 
A1A1A InChIKey         InChI                1.06  RZQJOYYOKXRGDK-GOSISDBHSA-N                                                                                                                                    
A1A1A SMILES_CANONICAL CACTVS               3.385 "CC[C@@H](N)c1cc(OC)cc2C(=O)N(Cc12)c3cccc(n3)c4nncn4C(C)C"                                                                                                     
A1A1A SMILES           CACTVS               3.385 "CC[CH](N)c1cc(OC)cc2C(=O)N(Cc12)c3cccc(n3)c4nncn4C(C)C"                                                                                                       
A1A1A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H](c1cc(cc2c1CN(C2=O)c3cccc(n3)c4nncn4C(C)C)OC)N"                                                                                                        
A1A1A SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(c1cc(cc2c1CN(C2=O)c3cccc(n3)c4nncn4C(C)C)OC)N"                                                                                                            
# 
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 
A1A1A "SYSTEMATIC NAME" ACDLabs              12.01 "4-[(1R)-1-aminopropyl]-6-methoxy-2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one" 
A1A1A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[(1~{R})-1-azanylpropyl]-6-methoxy-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 
A1A1A "Create component" 2024-08-07 RCSB 
A1A1A "Initial release"  2024-12-18 RCSB 
# 
