data_A1A5H
# 
_chem_comp.id                                    A1A5H 
_chem_comp.name                                  "(3S)-3-(5-{[(4R)-6-ethyl-6-azaspiro[2.5]octan-4-yl]oxy}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H27 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-09 
_chem_comp.pdbx_modified_date                    2024-11-22 
_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                        397.467 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A5H 
_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        9DJT 
_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 
A1A5H C1  C1  C 0 1 Y N N N N N 19.318 16.864 -62.232 -1.082 -1.978 -1.708 C1  A1A5H 1  
A1A5H C2  C2  C 0 1 Y N N N N N 18.249 16.019 -62.538 -1.492 -1.170 -0.655 C2  A1A5H 2  
A1A5H C3  C3  C 0 1 Y N N N N N 17.089 16.059 -61.780 -0.547 -0.564 0.168  C3  A1A5H 3  
A1A5H C11 C4  C 0 1 N N R N N N 19.327 14.112 -63.257 -3.169 -0.227 0.741  C11 A1A5H 4  
A1A5H C13 C5  C 0 1 N N N N N N 20.029 13.738 -64.577 -4.500 -0.744 1.296  C13 A1A5H 5  
A1A5H C14 C6  C 0 1 N N N N N N 19.003 13.222 -65.594 -5.719 -0.453 0.413  C14 A1A5H 6  
A1A5H C15 C7  C 0 1 N N N N N N 18.183 12.092 -64.994 -5.729 1.041  0.071  C15 A1A5H 7  
A1A5H C17 C8  C 0 1 N N N N N N 18.728 12.820 -62.758 -3.330 1.253  0.379  C17 A1A5H 8  
A1A5H C18 C9  C 0 1 N N N N N N 21.257 14.437 -65.063 -4.486 -2.053 2.083  C18 A1A5H 9  
A1A5H C19 C10 C 0 1 N N N N N N 21.348 13.042 -64.493 -4.697 -0.723 2.810  C19 A1A5H 10 
A1A5H C20 C11 C 0 1 N N N N N N 16.858 11.352 -63.097 -4.505 2.774  -1.093 C20 A1A5H 11 
A1A5H C21 C12 C 0 1 N N N N N N 17.419 9.985  -63.329 -5.505 2.829  -2.249 C21 A1A5H 12 
A1A5H C22 C13 C 0 1 N N S N N N 15.699 18.819 -57.779 4.587  -0.650 0.186  C22 A1A5H 13 
A1A5H C23 C14 C 0 1 N N N N N N 14.325 19.339 -58.184 5.254  0.108  -0.966 C23 A1A5H 14 
A1A5H C24 C15 C 0 1 N N N N N N 13.570 19.825 -56.952 4.628  1.503  -1.060 C24 A1A5H 15 
A1A5H C25 C16 C 0 1 N N N N N N 13.476 18.774 -55.887 4.757  2.194  0.272  C25 A1A5H 16 
A1A5H C27 C17 C 0 1 N N N N N N 15.649 17.862 -56.600 4.717  0.157  1.450  C27 A1A5H 17 
A1A5H C4  C18 C 0 1 Y N N N N N 17.013 16.925 -60.695 0.791  -0.766 -0.063 C4  A1A5H 18 
A1A5H C5  C19 C 0 1 Y N N N N N 18.082 17.741 -60.370 1.212  -1.577 -1.122 C5  A1A5H 19 
A1A5H C6  C20 C 0 1 Y N N N N N 19.237 17.717 -61.144 0.259  -2.183 -1.944 C6  A1A5H 20 
A1A5H C7  C21 C 0 1 N N N N N N 15.877 17.176 -59.752 2.043  -0.272 0.619  C7  A1A5H 21 
A1A5H C9  C22 C 0 1 N N N N N N 17.716 18.548 -59.180 2.685  -1.607 -1.123 C9  A1A5H 22 
A1A5H N16 N1  N 0 1 N N N N N N 17.641 12.466 -63.670 -4.453 1.408  -0.554 N16 A1A5H 23 
A1A5H N26 N2  N 0 1 N N N N N N 14.532 17.906 -55.786 4.787  1.496  1.418  N26 A1A5H 24 
A1A5H N8  N3  N 0 1 N N N N N N 16.433 18.209 -58.869 3.168  -0.855 -0.120 N8  A1A5H 25 
A1A5H O10 O1  O 0 1 N N N N N N 18.390 19.364 -58.566 3.366  -2.224 -1.919 O10 A1A5H 26 
A1A5H O12 O2  O 0 1 N N N N N N 18.288 15.051 -63.527 -2.815 -0.971 -0.427 O12 A1A5H 27 
A1A5H O28 O3  O 0 1 N N N N N N 16.575 17.089 -56.373 4.760  -0.414 2.519  O28 A1A5H 28 
A1A5H O29 O4  O 0 1 N N N N N N 12.499 18.649 -55.154 4.834  3.403  0.310  O29 A1A5H 29 
A1A5H H30 H1  H 0 1 N N N N N N 20.208 16.852 -62.844 -1.819 -2.450 -2.342 H30 A1A5H 30 
A1A5H H31 H2  H 0 1 N N N N N N 16.252 15.424 -62.030 -0.866 0.064  0.986  H31 A1A5H 31 
A1A5H H35 H3  H 0 1 N N N N N N 20.058 14.505 -62.536 -2.390 -0.339 1.495  H35 A1A5H 32 
A1A5H H36 H4  H 0 1 N N N N N N 18.331 14.045 -65.880 -5.654 -1.038 -0.504 H36 A1A5H 33 
A1A5H H37 H5  H 0 1 N N N N N N 19.531 12.853 -66.486 -6.630 -0.711 0.952  H37 A1A5H 34 
A1A5H H39 H6  H 0 1 N N N N N N 17.348 11.857 -65.670 -6.546 1.249  -0.620 H39 A1A5H 35 
A1A5H H38 H7  H 0 1 N N N N N N 18.824 11.205 -64.881 -5.868 1.622  0.983  H38 A1A5H 36 
A1A5H H40 H8  H 0 1 N N N N N N 19.491 12.027 -62.755 -3.527 1.829  1.283  H40 A1A5H 37 
A1A5H H41 H9  H 0 1 N N N N N N 18.336 12.955 -61.739 -2.415 1.615  -0.090 H41 A1A5H 38 
A1A5H H43 H10 H 0 1 N N N N N N 21.407 14.603 -66.140 -5.347 -2.712 1.979  H43 A1A5H 39 
A1A5H H42 H11 H 0 1 N N N N N N 21.665 15.290 -64.500 -3.525 -2.551 2.213  H42 A1A5H 40 
A1A5H H45 H12 H 0 1 N N N N N N 21.822 12.877 -63.514 -3.875 -0.346 3.420  H45 A1A5H 41 
A1A5H H44 H13 H 0 1 N N N N N N 21.564 12.190 -65.154 -5.697 -0.507 3.185  H44 A1A5H 42 
A1A5H H47 H14 H 0 1 N N N N N N 16.789 11.510 -62.011 -3.517 3.060  -1.454 H47 A1A5H 43 
A1A5H H46 H15 H 0 1 N N N N N N 15.850 11.384 -63.537 -4.818 3.463  -0.308 H46 A1A5H 44 
A1A5H H50 H16 H 0 1 N N N N N N 16.763 9.235  -62.864 -5.192 2.141  -3.034 H50 A1A5H 45 
A1A5H H48 H17 H 0 1 N N N N N N 17.485 9.794  -64.410 -6.493 2.543  -1.888 H48 A1A5H 46 
A1A5H H49 H18 H 0 1 N N N N N N 18.423 9.920  -62.884 -5.544 3.842  -2.649 H49 A1A5H 47 
A1A5H H51 H19 H 0 1 N N N N N N 16.276 19.694 -57.446 5.075  -1.616 0.318  H51 A1A5H 48 
A1A5H H53 H20 H 0 1 N N N N N N 14.445 20.173 -58.891 6.323  0.199  -0.774 H53 A1A5H 49 
A1A5H H52 H21 H 0 1 N N N N N N 13.756 18.530 -58.665 5.093  -0.429 -1.901 H52 A1A5H 50 
A1A5H H55 H22 H 0 1 N N N N N N 14.094 20.700 -56.539 5.146  2.085  -1.823 H55 A1A5H 51 
A1A5H H54 H23 H 0 1 N N N N N N 12.552 20.115 -57.253 3.574  1.413  -1.323 H54 A1A5H 52 
A1A5H H32 H24 H 0 1 N N N N N N 20.068 18.361 -60.898 0.573  -2.812 -2.764 H32 A1A5H 53 
A1A5H H33 H25 H 0 1 N N N N N N 14.988 17.543 -60.286 2.089  0.816  0.575  H33 A1A5H 54 
A1A5H H34 H26 H 0 1 N N N N N N 15.617 16.267 -59.189 2.061  -0.607 1.656  H34 A1A5H 55 
A1A5H H56 H28 H 0 1 N N N N N N 14.490 17.234 -55.046 4.862  1.980  2.255  H56 A1A5H 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 
A1A5H C1  C2  DOUB Y N 1  
A1A5H C1  C6  SING Y N 2  
A1A5H C2  C3  SING Y N 3  
A1A5H C2  O12 SING N N 4  
A1A5H C3  C4  DOUB Y N 5  
A1A5H C4  C5  SING Y N 6  
A1A5H C4  C7  SING N N 7  
A1A5H C5  C6  DOUB Y N 8  
A1A5H C5  C9  SING N N 9  
A1A5H C7  N8  SING N N 10 
A1A5H N8  C9  SING N N 11 
A1A5H N8  C22 SING N N 12 
A1A5H C9  O10 DOUB N N 13 
A1A5H C11 O12 SING N N 14 
A1A5H C11 C13 SING N N 15 
A1A5H C11 C17 SING N N 16 
A1A5H C13 C14 SING N N 17 
A1A5H C13 C18 SING N N 18 
A1A5H C13 C19 SING N N 19 
A1A5H C14 C15 SING N N 20 
A1A5H C15 N16 SING N N 21 
A1A5H N16 C17 SING N N 22 
A1A5H N16 C20 SING N N 23 
A1A5H C18 C19 SING N N 24 
A1A5H C20 C21 SING N N 25 
A1A5H C22 C23 SING N N 26 
A1A5H C22 C27 SING N N 27 
A1A5H C23 C24 SING N N 28 
A1A5H C24 C25 SING N N 29 
A1A5H C25 N26 SING N N 30 
A1A5H C25 O29 DOUB N N 31 
A1A5H N26 C27 SING N N 32 
A1A5H C27 O28 DOUB N N 33 
A1A5H C1  H30 SING N N 34 
A1A5H C3  H31 SING N N 35 
A1A5H C11 H35 SING N N 36 
A1A5H C14 H36 SING N N 37 
A1A5H C14 H37 SING N N 38 
A1A5H C15 H39 SING N N 39 
A1A5H C15 H38 SING N N 40 
A1A5H C17 H40 SING N N 41 
A1A5H C17 H41 SING N N 42 
A1A5H C18 H43 SING N N 43 
A1A5H C18 H42 SING N N 44 
A1A5H C19 H45 SING N N 45 
A1A5H C19 H44 SING N N 46 
A1A5H C20 H47 SING N N 47 
A1A5H C20 H46 SING N N 48 
A1A5H C21 H50 SING N N 49 
A1A5H C21 H48 SING N N 50 
A1A5H C21 H49 SING N N 51 
A1A5H C22 H51 SING N N 52 
A1A5H C23 H53 SING N N 53 
A1A5H C23 H52 SING N N 54 
A1A5H C24 H55 SING N N 55 
A1A5H C24 H54 SING N N 56 
A1A5H C6  H32 SING N N 57 
A1A5H C7  H33 SING N N 58 
A1A5H C7  H34 SING N N 59 
A1A5H N26 H56 SING N N 60 
# 
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 
A1A5H SMILES           ACDLabs              14.52 "O=C1NC(=O)CCC1N1Cc2cc(ccc2C1=O)OC1CN(CC)CCC21CC2"                                                                                                                                
A1A5H InChI            InChI                1.06  "InChI=1S/C22H27N3O4/c1-2-24-10-9-22(7-8-22)18(13-24)29-15-3-4-16-14(11-15)12-25(21(16)28)17-5-6-19(26)23-20(17)27/h3-4,11,17-18H,2,5-10,12-13H2,1H3,(H,23,26,27)/t17-,18-/m0/s1" 
A1A5H InChIKey         InChI                1.06  SAKPRYFSUZZCOQ-ROUUACIJSA-N                                                                                                                                                       
A1A5H SMILES_CANONICAL CACTVS               3.385 "CCN1CCC2(CC2)[C@H](C1)Oc3ccc4C(=O)N(Cc4c3)[C@H]5CCC(=O)NC5=O"                                                                                                                    
A1A5H SMILES           CACTVS               3.385 "CCN1CCC2(CC2)[CH](C1)Oc3ccc4C(=O)N(Cc4c3)[CH]5CCC(=O)NC5=O"                                                                                                                      
A1A5H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN1CCC2(CC2)[C@H](C1)Oc3ccc4c(c3)CN(C4=O)[C@H]5CCC(=O)NC5=O"                                                                                                                    
A1A5H SMILES           "OpenEye OEToolkits" 2.0.7 "CCN1CCC2(CC2)C(C1)Oc3ccc4c(c3)CN(C4=O)C5CCC(=O)NC5=O"                                                                                                                            
# 
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 
A1A5H "SYSTEMATIC NAME" ACDLabs              14.52 "(3S)-3-(5-{[(4R)-6-ethyl-6-azaspiro[2.5]octan-4-yl]oxy}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione"        
A1A5H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-3-[6-[[(8~{R})-6-ethyl-6-azaspiro[2.5]octan-8-yl]oxy]-3-oxidanylidene-1~{H}-isoindol-2-yl]piperidine-2,6-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A5H "Create component" 2024-09-09 RCSB 
A1A5H "Initial release"  2024-11-27 RCSB 
# 
