data_A1A8N
# 
_chem_comp.id                                    A1A8N 
_chem_comp.name                                  "(3S)-3-(1'-benzyl-6-oxo-6,8-dihydro-2H,7H-spiro[furo[2,3-e]isoindole-3,4'-piperidin]-7-yl)piperidine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 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                     2024-09-20 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        445.510 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A8N 
_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        9DOM 
_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 
A1A8N O3  O1  O 0 1 N N N N N N 17.527 7.311  40.080 5.782  3.556  0.000  O3  A1A8N 1  
A1A8N C25 C1  C 0 1 N N N N N N 16.995 7.197  38.960 5.738  2.357  -0.172 C25 A1A8N 2  
A1A8N N2  N1  N 0 1 N N N N N N 15.751 7.694  38.691 6.155  1.536  0.804  N2  A1A8N 3  
A1A8N C   C2  C 0 1 N N N N N N 15.192 7.667  37.482 6.145  0.201  0.678  C   A1A8N 4  
A1A8N O   O2  O 0 1 N N N N N N 14.074 8.102  37.355 6.544  -0.485 1.594  O   A1A8N 5  
A1A8N C3  C3  C 0 1 N N N N N N 17.713 6.465  37.859 5.212  1.817  -1.476 C3  A1A8N 6  
A1A8N C2  C4  C 0 1 N N N N N N 17.467 7.117  36.529 5.883  0.471  -1.771 C2  A1A8N 7  
A1A8N C1  C5  C 0 1 N N S N N N 15.973 7.077  36.285 5.647  -0.463 -0.579 C1  A1A8N 8  
A1A8N N   N2  N 0 1 N N N N N N 15.619 7.805  35.054 4.214  -0.736 -0.448 N   A1A8N 9  
A1A8N C5  C6  C 0 1 N N N N N N 15.908 9.240  34.984 3.221  0.168  0.144  C5  A1A8N 10 
A1A8N C6  C7  C 0 1 Y N N N N N 15.326 9.514  33.665 1.895  -0.545 0.054  C6  A1A8N 11 
A1A8N C11 C8  C 0 1 Y N N N N N 15.279 10.764 32.912 0.611  -0.197 0.440  C11 A1A8N 12 
A1A8N O2  O3  O 0 1 N N N N N N 15.770 12.024 33.206 0.153  0.942  1.032  O2  A1A8N 13 
A1A8N C12 C9  C 0 1 N N N N N N 15.796 12.790 31.981 -1.137 0.690  1.618  C12 A1A8N 14 
A1A8N C13 C10 C 0 1 N N N N N N 14.716 12.169 31.056 -1.684 -0.458 0.750  C13 A1A8N 15 
A1A8N C10 C11 C 0 1 Y N N N N N 14.634 10.760 31.600 -0.425 -1.101 0.219  C10 A1A8N 16 
A1A8N C9  C12 C 0 1 Y N N N N N 14.062 9.623  31.057 -0.185 -2.318 -0.384 C9  A1A8N 17 
A1A8N C8  C13 C 0 1 Y N N N N N 14.083 8.406  31.743 1.093  -2.664 -0.773 C8  A1A8N 18 
A1A8N C7  C14 C 0 1 Y N N N N N 14.709 8.364  32.989 2.147  -1.775 -0.554 C7  A1A8N 19 
A1A8N C4  C15 C 0 1 N N N N N N 14.925 7.338  34.002 3.590  -1.855 -0.856 C4  A1A8N 20 
A1A8N O1  O4  O 0 1 N N N N N N 14.541 6.104  33.825 4.136  -2.799 -1.393 O1  A1A8N 21 
A1A8N C16 C16 C 0 1 N N N N N N 13.395 12.891 31.234 -2.480 -1.439 1.600  C16 A1A8N 22 
A1A8N C17 C17 C 0 1 N N N N N N 13.397 14.329 30.721 -3.755 -0.757 2.106  C17 A1A8N 23 
A1A8N N1  N3  N 0 1 N N N N N N 13.807 14.393 29.311 -4.544 -0.284 0.962  N1  A1A8N 24 
A1A8N C15 C18 C 0 1 N N N N N N 15.103 13.720 29.158 -3.807 0.723  0.186  C15 A1A8N 25 
A1A8N C14 C19 C 0 1 N N N N N N 15.049 12.235 29.586 -2.534 0.092  -0.388 C14 A1A8N 26 
A1A8N C18 C20 C 0 1 N N N N N N 13.906 15.827 28.930 -5.845 0.237  1.399  C18 A1A8N 27 
A1A8N C19 C21 C 0 1 Y N N N N N 14.117 15.918 27.429 -6.718 0.483  0.195  C19 A1A8N 28 
A1A8N C24 C22 C 0 1 Y N N N N N 13.141 15.433 26.532 -7.540 -0.522 -0.279 C24 A1A8N 29 
A1A8N C23 C23 C 0 1 Y N N N N N 13.342 15.504 25.139 -8.340 -0.297 -1.384 C23 A1A8N 30 
A1A8N C22 C24 C 0 1 Y N N N N N 14.526 16.055 24.630 -8.319 0.933  -2.014 C22 A1A8N 31 
A1A8N C21 C25 C 0 1 Y N N N N N 15.506 16.531 25.525 -7.497 1.938  -1.539 C21 A1A8N 32 
A1A8N C20 C26 C 0 1 Y N N N N N 15.304 16.455 26.910 -6.701 1.715  -0.431 C20 A1A8N 33 
A1A8N H1  H1  H 0 1 N N N N N N 15.232 8.100  39.443 6.475  1.924  1.633  H1  A1A8N 34 
A1A8N H2  H2  H 0 1 N N N N N N 17.352 5.427  37.823 4.134  1.679  -1.405 H2  A1A8N 35 
A1A8N H3  H3  H 0 1 N N N N N N 18.793 6.471  38.068 5.437  2.520  -2.279 H3  A1A8N 36 
A1A8N H4  H4  H 0 1 N N N N N N 17.994 6.567  35.736 5.448  0.035  -2.670 H4  A1A8N 37 
A1A8N H5  H5  H 0 1 N N N N N N 17.819 8.159  36.548 6.953  0.620  -1.917 H5  A1A8N 38 
A1A8N H6  H6  H 0 1 N N N N N N 15.671 6.025  36.172 6.185  -1.398 -0.737 H6  A1A8N 39 
A1A8N H7  H7  H 0 1 N N N N N N 16.988 9.447  35.012 3.470  0.366  1.187  H7  A1A8N 40 
A1A8N H8  H8  H 0 1 N N N N N N 15.406 9.804  35.784 3.184  1.102  -0.416 H8  A1A8N 41 
A1A8N H9  H9  H 0 1 N N N N N N 16.787 12.720 31.509 -1.034 0.374  2.657  H9  A1A8N 42 
A1A8N H10 H10 H 0 1 N N N N N N 15.561 13.845 32.186 -1.773 1.571  1.546  H10 A1A8N 43 
A1A8N H11 H11 H 0 1 N N N N N N 13.591 9.677  30.086 -1.001 -3.004 -0.551 H11 A1A8N 44 
A1A8N H12 H12 H 0 1 N N N N N N 13.627 7.523  31.321 1.277  -3.618 -1.245 H12 A1A8N 45 
A1A8N H13 H13 H 0 1 N N N N N N 13.152 12.907 32.307 -2.747 -2.308 0.998  H13 A1A8N 46 
A1A8N H14 H14 H 0 1 N N N N N N 12.619 12.331 30.691 -1.876 -1.757 2.450  H14 A1A8N 47 
A1A8N H15 H15 H 0 1 N N N N N N 14.098 14.924 31.325 -4.343 -1.470 2.684  H15 A1A8N 48 
A1A8N H16 H16 H 0 1 N N N N N N 12.384 14.746 30.819 -3.487 0.090  2.738  H16 A1A8N 49 
A1A8N H18 H18 H 0 1 N N N N N N 15.406 13.773 28.102 -4.434 1.083  -0.629 H18 A1A8N 50 
A1A8N H19 H19 H 0 1 N N N N N N 15.847 14.240 29.779 -3.539 1.556  0.835  H19 A1A8N 51 
A1A8N H20 H20 H 0 1 N N N N N N 14.275 11.710 29.007 -1.968 0.848  -0.932 H20 A1A8N 52 
A1A8N H21 H21 H 0 1 N N N N N N 16.025 11.762 29.406 -2.804 -0.718 -1.065 H21 A1A8N 53 
A1A8N H22 H22 H 0 1 N N N N N N 14.756 16.291 29.452 -6.326 -0.489 2.054  H22 A1A8N 54 
A1A8N H23 H23 H 0 1 N N N N N N 12.977 16.348 29.206 -5.700 1.173  1.939  H23 A1A8N 55 
A1A8N H24 H24 H 0 1 N N N N N N 12.229 15.002 26.918 -7.557 -1.484 0.213  H24 A1A8N 56 
A1A8N H25 H25 H 0 1 N N N N N N 12.584 15.134 24.464 -8.982 -1.083 -1.755 H25 A1A8N 57 
A1A8N H26 H26 H 0 1 N N N N N N 14.686 16.114 23.564 -8.943 1.109  -2.877 H26 A1A8N 58 
A1A8N H27 H27 H 0 1 N N N N N N 16.420 16.958 25.140 -7.480 2.899  -2.032 H27 A1A8N 59 
A1A8N H28 H28 H 0 1 N N N N N N 16.069 16.813 27.583 -6.059 2.500  -0.060 H28 A1A8N 60 
# 
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 
A1A8N C22 C23 DOUB Y N 1  
A1A8N C22 C21 SING Y N 2  
A1A8N C23 C24 SING Y N 3  
A1A8N C21 C20 DOUB Y N 4  
A1A8N C24 C19 DOUB Y N 5  
A1A8N C20 C19 SING Y N 6  
A1A8N C19 C18 SING N N 7  
A1A8N C18 N1  SING N N 8  
A1A8N C15 N1  SING N N 9  
A1A8N C15 C14 SING N N 10 
A1A8N N1  C17 SING N N 11 
A1A8N C14 C13 SING N N 12 
A1A8N C17 C16 SING N N 13 
A1A8N C13 C16 SING N N 14 
A1A8N C13 C10 SING N N 15 
A1A8N C13 C12 SING N N 16 
A1A8N C9  C10 DOUB Y N 17 
A1A8N C9  C8  SING Y N 18 
A1A8N C10 C11 SING Y N 19 
A1A8N C8  C7  DOUB Y N 20 
A1A8N C12 O2  SING N N 21 
A1A8N C11 O2  SING N N 22 
A1A8N C11 C6  DOUB Y N 23 
A1A8N C7  C6  SING Y N 24 
A1A8N C7  C4  SING N N 25 
A1A8N C6  C5  SING N N 26 
A1A8N O1  C4  DOUB N N 27 
A1A8N C4  N   SING N N 28 
A1A8N C5  N   SING N N 29 
A1A8N N   C1  SING N N 30 
A1A8N C1  C2  SING N N 31 
A1A8N C1  C   SING N N 32 
A1A8N C2  C3  SING N N 33 
A1A8N O   C   DOUB N N 34 
A1A8N C   N2  SING N N 35 
A1A8N C3  C25 SING N N 36 
A1A8N N2  C25 SING N N 37 
A1A8N C25 O3  DOUB N N 38 
A1A8N N2  H1  SING N N 39 
A1A8N C3  H2  SING N N 40 
A1A8N C3  H3  SING N N 41 
A1A8N C2  H4  SING N N 42 
A1A8N C2  H5  SING N N 43 
A1A8N C1  H6  SING N N 44 
A1A8N C5  H7  SING N N 45 
A1A8N C5  H8  SING N N 46 
A1A8N C12 H9  SING N N 47 
A1A8N C12 H10 SING N N 48 
A1A8N C9  H11 SING N N 49 
A1A8N C8  H12 SING N N 50 
A1A8N C16 H13 SING N N 51 
A1A8N C16 H14 SING N N 52 
A1A8N C17 H15 SING N N 53 
A1A8N C17 H16 SING N N 54 
A1A8N C15 H18 SING N N 55 
A1A8N C15 H19 SING N N 56 
A1A8N C14 H20 SING N N 57 
A1A8N C14 H21 SING N N 58 
A1A8N C18 H22 SING N N 59 
A1A8N C18 H23 SING N N 60 
A1A8N C24 H24 SING N N 61 
A1A8N C23 H25 SING N N 62 
A1A8N C22 H26 SING N N 63 
A1A8N C21 H27 SING N N 64 
A1A8N C20 H28 SING N N 65 
# 
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 
A1A8N SMILES           ACDLabs              14.52 "O=C1NC(=O)CCC1N1Cc2c3OCC4(CCN(CC4)Cc4ccccc4)c3ccc2C1=O"                                                                                                                   
A1A8N InChI            InChI                1.06  "InChI=1S/C26H27N3O4/c30-22-9-8-21(24(31)27-22)29-15-19-18(25(29)32)6-7-20-23(19)33-16-26(20)10-12-28(13-11-26)14-17-4-2-1-3-5-17/h1-7,21H,8-16H2,(H,27,30,31)/t21-/m0/s1" 
A1A8N InChIKey         InChI                1.06  HZXUBAMXBADXJI-NRFANRHFSA-N                                                                                                                                                
A1A8N SMILES_CANONICAL CACTVS               3.385 "O=C1CC[C@H](N2Cc3c4OCC5(CCN(CC5)Cc6ccccc6)c4ccc3C2=O)C(=O)N1"                                                                                                             
A1A8N SMILES           CACTVS               3.385 "O=C1CC[CH](N2Cc3c4OCC5(CCN(CC5)Cc6ccccc6)c4ccc3C2=O)C(=O)N1"                                                                                                              
A1A8N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CN2CCC3(CC2)COc4c3ccc5c4CN(C5=O)[C@H]6CCC(=O)NC6=O"                                                                                                             
A1A8N SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CN2CCC3(CC2)COc4c3ccc5c4CN(C5=O)C6CCC(=O)NC6=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 
A1A8N "SYSTEMATIC NAME" ACDLabs              14.52 "(3S)-3-(1'-benzyl-6-oxo-6,8-dihydro-2H,7H-spiro[furo[2,3-e]isoindole-3,4'-piperidin]-7-yl)piperidine-2,6-dione"               
A1A8N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-3-[6-oxidanylidene-1'-(phenylmethyl)spiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-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 
A1A8N "Create component" 2024-09-20 RCSB 
A1A8N "Initial release"  2025-05-14 RCSB 
# 
