data_A1AH6
# 
_chem_comp.id                                    A1AH6 
_chem_comp.name                                  "2-{(1R)-1-methyl-3-oxo-5-[(2S)-2-phenylpropoxy]-1,3-dihydro-2H-isoindol-2-yl}ethyl {[(3M)-3-(1H-imidazol-4-yl)phenyl]methyl}carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H32 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-12 
_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                        524.610 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AH6 
_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        9AX2 
_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 
A1AH6 C   C1  C 0 1 N N N N N N 24.634 1.870   -23.821 -6.393  -1.002 2.355  C   A1AH6 1  
A1AH6 C1  C2  C 0 1 N N S N N N 24.107 0.450   -23.604 -6.720  -0.626 0.908  C1  A1AH6 2  
A1AH6 C2  C3  C 0 1 N N N N N N 24.949 -0.265  -22.558 -5.425  -0.310 0.158  C2  A1AH6 3  
A1AH6 C4  C4  C 0 1 Y N N N N N 25.297 -3.893  -22.155 -3.011  2.393  0.668  C4  A1AH6 4  
A1AH6 C5  C5  C 0 1 Y N N N N N 25.880 -4.775  -21.247 -1.812  2.821  0.095  C5  A1AH6 5  
A1AH6 C8  C6  C 0 1 N N N N N N 28.767 -8.022  -20.028 2.351   4.424  0.486  C8  A1AH6 6  
A1AH6 N   N1  N 0 1 N N N N N N 26.773 -6.593  -20.231 0.137   3.951  -0.438 N   A1AH6 7  
A1AH6 O1  O1  O 0 1 N N N N N N 29.033 -8.669  -21.296 2.920   3.205  -0.061 O1  A1AH6 8  
A1AH6 O2  O2  O 0 1 N N N N N N 29.890 -6.787  -22.182 4.311   3.140  1.667  O2  A1AH6 9  
A1AH6 C3  C7  C 0 1 Y N N N N N 25.294 -2.542  -21.845 -3.650  1.272  0.168  C3  A1AH6 10 
A1AH6 N1  N2  N 0 1 N N N N N N 29.218 -8.524  -23.467 4.495   1.501  0.180  N1  A1AH6 11 
A1AH6 O   O3  O 0 1 N N N N N N 24.795 -1.672  -22.780 -4.818  0.853  0.723  O   A1AH6 12 
A1AH6 C7  C8  C 0 1 N N N N N N 27.261 -7.939  -19.929 1.233   4.922  -0.432 C7  A1AH6 13 
A1AH6 C9  C9  C 0 1 N N N N N N 29.422 -7.894  -22.305 3.922   2.634  0.633  C9  A1AH6 14 
A1AH6 N3  N3  N 0 1 Y N N N N N 28.930 -6.836  -29.885 4.213   -4.250 0.975  N3  A1AH6 15 
A1AH6 O3  O4  O 0 1 N N N N N N 25.673 -6.995  -22.185 -1.093  4.761  1.289  O3  A1AH6 16 
A1AH6 C10 C10 C 0 1 N N N N N N 28.895 -7.798  -24.683 5.586   0.879  0.935  C10 A1AH6 17 
A1AH6 C11 C11 C 0 1 Y N N N N N 29.011 -8.633  -25.933 6.046   -0.365 0.220  C11 A1AH6 18 
A1AH6 C12 C12 C 0 1 Y N N N N N 29.084 -10.017 -25.889 7.053   -0.286 -0.724 C12 A1AH6 19 
A1AH6 C13 C13 C 0 1 Y N N N N N 29.326 -10.745 -27.042 7.480   -1.425 -1.385 C13 A1AH6 20 
A1AH6 C14 C14 C 0 1 Y N N N N N 29.491 -10.094 -28.251 6.902   -2.646 -1.104 C14 A1AH6 21 
A1AH6 C15 C15 C 0 1 Y N N N N N 29.408 -8.715  -28.315 5.887   -2.731 -0.153 C15 A1AH6 22 
A1AH6 C16 C16 C 0 1 Y N N N N N 29.607 -8.007  -29.598 5.261   -4.042 0.153  C16 A1AH6 23 
A1AH6 C17 C17 C 0 1 Y N N N N N 30.454 -8.320  -30.622 5.642   -5.247 -0.345 C17 A1AH6 24 
A1AH6 C18 C18 C 0 1 Y N N N N N 29.395 -6.474  -31.079 3.937   -5.524 1.002  C18 A1AH6 25 
A1AH6 C19 C19 C 0 1 Y N N N N N 29.157 -7.992  -27.156 5.465   -1.583 0.513  C19 A1AH6 26 
A1AH6 C20 C20 C 0 1 N N R N N N 27.059 -5.470  -19.335 0.002   2.820  -1.363 C20 A1AH6 27 
A1AH6 C21 C21 C 0 1 N N N N N N 26.450 -5.646  -17.953 -0.085  3.326  -2.804 C21 A1AH6 28 
A1AH6 C22 C22 C 0 1 Y N N N N N 26.430 -4.327  -20.071 -1.275  2.113  -0.982 C22 A1AH6 29 
A1AH6 C23 C23 C 0 1 Y N N N N N 26.385 -2.978  -19.750 -1.920  1.002  -1.477 C23 A1AH6 30 
A1AH6 C24 C24 C 0 1 Y N N N N N 25.831 -2.083  -20.648 -3.103  0.574  -0.900 C24 A1AH6 31 
A1AH6 C25 C25 C 0 1 Y N N N N N 22.640 0.437   -23.202 -7.423  -1.778 0.237  C25 A1AH6 32 
A1AH6 C26 C26 C 0 1 Y N N N N N 21.703 -0.242  -23.964 -8.697  -1.608 -0.272 C26 A1AH6 33 
A1AH6 C27 C27 C 0 1 Y N N N N N 20.373 -0.282  -23.577 -9.341  -2.665 -0.888 C27 A1AH6 34 
A1AH6 C28 C28 C 0 1 Y N N N N N 19.962 0.360   -22.428 -8.711  -3.890 -0.996 C28 A1AH6 35 
A1AH6 C29 C29 C 0 1 Y N N N N N 20.877 1.039   -21.666 -7.436  -4.059 -0.489 C29 A1AH6 36 
A1AH6 C30 C30 C 0 1 Y N N N N N 22.210 1.077   -22.046 -6.790  -3.001 0.124  C30 A1AH6 37 
A1AH6 C6  C31 C 0 1 N N N N N N 26.073 -6.234  -21.337 -0.912  3.949  0.402  C6  A1AH6 38 
A1AH6 N2  N4  N 0 1 Y N N N N N 30.306 -7.326  -31.551 4.801   -6.179 0.196  N2  A1AH6 39 
A1AH6 H2  H1  H 0 1 N N N N N N 24.019 2.378   -24.578 -5.885  -0.168 2.841  H2  A1AH6 40 
A1AH6 H   H2  H 0 1 N N N N N N 24.585 2.428   -22.874 -7.316  -1.226 2.890  H   A1AH6 41 
A1AH6 H1  H3  H 0 1 N N N N N N 25.677 1.825   -24.166 -5.745  -1.878 2.365  H1  A1AH6 42 
A1AH6 H3  H4  H 0 1 N N N N N N 24.205 -0.097  -24.553 -7.369  0.251  0.898  H3  A1AH6 43 
A1AH6 H4  H5  H 0 1 N N N N N N 26.006 0.020   -22.666 -4.741  -1.155 0.243  H4  A1AH6 44 
A1AH6 H5  H6  H 0 1 N N N N N N 24.599 -0.002  -21.549 -5.649  -0.129 -0.893 H5  A1AH6 45 
A1AH6 H6  H7  H 0 1 N N N N N N 24.860 -4.252  -23.075 -3.436  2.933  1.502  H6  A1AH6 46 
A1AH6 H9  H8  H 0 1 N N N N N N 29.210 -7.015  -20.009 1.944   4.222  1.477  H9  A1AH6 47 
A1AH6 H10 H9  H 0 1 N N N N N N 29.175 -8.618  -19.198 3.127   5.186  0.561  H10 A1AH6 48 
A1AH6 H11 H10 H 0 1 N N N N N N 29.290 -9.521  -23.500 4.184   1.097  -0.645 H11 A1AH6 49 
A1AH6 H8  H11 H 0 1 N N N N N N 26.955 -8.208  -18.907 0.866   5.883  -0.070 H8  A1AH6 50 
A1AH6 H7  H12 H 0 1 N N N N N N 26.817 -8.648  -20.643 1.620   5.040  -1.444 H7  A1AH6 51 
A1AH6 H13 H14 H 0 1 N N N N N N 27.861 -7.431  -24.605 6.417   1.580  1.016  H13 A1AH6 52 
A1AH6 H12 H15 H 0 1 N N N N N N 29.582 -6.943  -24.771 5.234   0.616  1.932  H12 A1AH6 53 
A1AH6 H14 H16 H 0 1 N N N N N N 28.951 -10.531 -24.949 7.507   0.668  -0.948 H14 A1AH6 54 
A1AH6 H15 H17 H 0 1 N N N N N N 29.386 -11.822 -26.997 8.267   -1.357 -2.121 H15 A1AH6 55 
A1AH6 H16 H18 H 0 1 N N N N N N 29.685 -10.664 -29.148 7.236   -3.534 -1.620 H16 A1AH6 56 
A1AH6 H17 H19 H 0 1 N N N N N N 31.108 -9.177  -30.686 6.452   -5.433 -1.035 H17 A1AH6 57 
A1AH6 H19 H20 H 0 1 N N N N N N 29.071 -5.589  -31.606 3.145   -5.982 1.577  H19 A1AH6 58 
A1AH6 H20 H21 H 0 1 N N N N N N 29.074 -6.916  -27.207 4.678   -1.643 1.251  H20 A1AH6 59 
A1AH6 H21 H22 H 0 1 N N N N N N 28.144 -5.312  -19.247 0.851   2.144  -1.254 H21 A1AH6 60 
A1AH6 H24 H23 H 0 1 N N N N N N 26.698 -4.775  -17.329 0.819   3.882  -3.049 H24 A1AH6 61 
A1AH6 H23 H24 H 0 1 N N N N N N 25.357 -5.734  -18.042 -0.185  2.478  -3.481 H23 A1AH6 62 
A1AH6 H22 H25 H 0 1 N N N N N N 26.854 -6.557  -17.488 -0.952  3.978  -2.908 H22 A1AH6 63 
A1AH6 H25 H26 H 0 1 N N N N N N 26.779 -2.629  -18.807 -1.499  0.460  -2.311 H25 A1AH6 64 
A1AH6 H26 H27 H 0 1 N N N N N N 25.816 -1.028  -20.419 -3.605  -0.300 -1.288 H26 A1AH6 65 
A1AH6 H27 H28 H 0 1 N N N N N N 22.012 -0.745  -24.868 -9.189  -0.651 -0.187 H27 A1AH6 66 
A1AH6 H28 H29 H 0 1 N N N N N N 19.654 -0.819  -24.179 -10.337 -2.533 -1.285 H28 A1AH6 67 
A1AH6 H29 H30 H 0 1 N N N N N N 18.924 0.328   -22.130 -9.214  -4.716 -1.477 H29 A1AH6 68 
A1AH6 H30 H31 H 0 1 N N N N N N 20.559 1.546   -20.767 -6.944  -5.017 -0.573 H30 A1AH6 69 
A1AH6 H31 H32 H 0 1 N N N N N N 22.923 1.611   -21.436 -5.794  -3.133 0.520  H31 A1AH6 70 
A1AH6 H18 H33 H 0 1 N N N N N N 30.791 -7.252  -32.422 4.820   -7.134 0.031  H18 A1AH6 71 
# 
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 
A1AH6 C   C1  SING N N 1  
A1AH6 C1  C2  SING N N 2  
A1AH6 C2  O   SING N N 3  
A1AH6 O   C3  SING N N 4  
A1AH6 C3  C4  DOUB Y N 5  
A1AH6 C4  C5  SING Y N 6  
A1AH6 C5  C6  SING N N 7  
A1AH6 N   C6  SING N N 8  
A1AH6 C7  N   SING N N 9  
A1AH6 C8  C7  SING N N 10 
A1AH6 O1  C8  SING N N 11 
A1AH6 C9  O1  SING N N 12 
A1AH6 N1  C9  SING N N 13 
A1AH6 C10 N1  SING N N 14 
A1AH6 C11 C10 SING N N 15 
A1AH6 C11 C12 DOUB Y N 16 
A1AH6 C12 C13 SING Y N 17 
A1AH6 C13 C14 DOUB Y N 18 
A1AH6 C14 C15 SING Y N 19 
A1AH6 C16 C15 SING N N 20 
A1AH6 C16 C17 DOUB Y N 21 
A1AH6 C17 N2  SING Y N 22 
A1AH6 N2  C18 SING Y N 23 
A1AH6 C18 N3  DOUB Y N 24 
A1AH6 N3  C16 SING Y N 25 
A1AH6 C15 C19 DOUB Y N 26 
A1AH6 C19 C11 SING Y N 27 
A1AH6 O2  C9  DOUB N N 28 
A1AH6 C20 N   SING N N 29 
A1AH6 C21 C20 SING N N 30 
A1AH6 C6  O3  DOUB N N 31 
A1AH6 C5  C22 DOUB Y N 32 
A1AH6 C22 C20 SING N N 33 
A1AH6 C23 C22 SING Y N 34 
A1AH6 C24 C23 DOUB Y N 35 
A1AH6 C3  C24 SING Y N 36 
A1AH6 C25 C1  SING N N 37 
A1AH6 C25 C26 DOUB Y N 38 
A1AH6 C26 C27 SING Y N 39 
A1AH6 C27 C28 DOUB Y N 40 
A1AH6 C28 C29 SING Y N 41 
A1AH6 C29 C30 DOUB Y N 42 
A1AH6 C30 C25 SING Y N 43 
A1AH6 C   H2  SING N N 44 
A1AH6 C   H   SING N N 45 
A1AH6 C   H1  SING N N 46 
A1AH6 C1  H3  SING N N 47 
A1AH6 C2  H4  SING N N 48 
A1AH6 C2  H5  SING N N 49 
A1AH6 C4  H6  SING N N 50 
A1AH6 C8  H9  SING N N 51 
A1AH6 C8  H10 SING N N 52 
A1AH6 N1  H11 SING N N 53 
A1AH6 C7  H8  SING N N 54 
A1AH6 C7  H7  SING N N 55 
A1AH6 C10 H13 SING N N 56 
A1AH6 C10 H12 SING N N 57 
A1AH6 C12 H14 SING N N 58 
A1AH6 C13 H15 SING N N 59 
A1AH6 C14 H16 SING N N 60 
A1AH6 C17 H17 SING N N 61 
A1AH6 C18 H19 SING N N 62 
A1AH6 C19 H20 SING N N 63 
A1AH6 C20 H21 SING N N 64 
A1AH6 C21 H24 SING N N 65 
A1AH6 C21 H23 SING N N 66 
A1AH6 C21 H22 SING N N 67 
A1AH6 C23 H25 SING N N 68 
A1AH6 C24 H26 SING N N 69 
A1AH6 C26 H27 SING N N 70 
A1AH6 C27 H28 SING N N 71 
A1AH6 C28 H29 SING N N 72 
A1AH6 C29 H30 SING N N 73 
A1AH6 C30 H31 SING N N 74 
A1AH6 N2  H18 SING N N 75 
# 
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 
A1AH6 SMILES           ACDLabs              12.01 "CC(COc1cc2C(=O)N(CCOC(=O)NCc3cccc(c3)c3c[NH]cn3)C(C)c2cc1)c1ccccc1"                                                                                                                                                          
A1AH6 InChI            InChI                1.06  "InChI=1S/C31H32N4O4/c1-21(24-8-4-3-5-9-24)19-39-26-11-12-27-22(2)35(30(36)28(27)16-26)13-14-38-31(37)33-17-23-7-6-10-25(15-23)29-18-32-20-34-29/h3-12,15-16,18,20-22H,13-14,17,19H2,1-2H3,(H,32,34)(H,33,37)/t21-,22-/m1/s1" 
A1AH6 InChIKey         InChI                1.06  KJRRRXDHRVEMIE-FGZHOGPDSA-N                                                                                                                                                                                                   
A1AH6 SMILES_CANONICAL CACTVS               3.385 "C[C@H](COc1ccc2[C@@H](C)N(CCOC(=O)NCc3cccc(c3)c4c[nH]cn4)C(=O)c2c1)c5ccccc5"                                                                                                                                                 
A1AH6 SMILES           CACTVS               3.385 "C[CH](COc1ccc2[CH](C)N(CCOC(=O)NCc3cccc(c3)c4c[nH]cn4)C(=O)c2c1)c5ccccc5"                                                                                                                                                    
A1AH6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1c2ccc(cc2C(=O)N1CCOC(=O)NCc3cccc(c3)c4c[nH]cn4)OC[C@H](C)c5ccccc5"                                                                                                                                                   
A1AH6 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1c2ccc(cc2C(=O)N1CCOC(=O)NCc3cccc(c3)c4c[nH]cn4)OCC(C)c5ccccc5"                                                                                                                                                            
# 
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 
A1AH6 "SYSTEMATIC NAME" ACDLabs              12.01 "2-{(1R)-1-methyl-3-oxo-5-[(2S)-2-phenylpropoxy]-1,3-dihydro-2H-isoindol-2-yl}ethyl {[(3M)-3-(1H-imidazol-4-yl)phenyl]methyl}carbamate"           
A1AH6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(1~{R})-1-methyl-3-oxidanylidene-5-[(2~{R})-2-phenylpropoxy]-1~{H}-isoindol-2-yl]ethyl ~{N}-[[3-(1~{H}-imidazol-4-yl)phenyl]methyl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AH6 "Create component" 2024-03-12 RCSB 
A1AH6 "Initial release"  2024-12-18 RCSB 
# 
