data_A1A5I
# 
_chem_comp.id                                    A1A5I 
_chem_comp.name                                  "(3S)-3-(5-{[(3R,6S)-1-ethyl-6-methylpiperidin-3-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                               "C21 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                        385.457 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A5I 
_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        9DJX 
_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 
A1A5I C1  C1  C 0 1 Y N N N N N 19.531 16.824 -62.019 1.301  0.707  1.368  C1  A1A5I 1  
A1A5I C2  C2  C 0 1 Y N N N N N 18.547 15.890 -62.315 1.743  -0.130 0.351  C2  A1A5I 2  
A1A5I C3  C3  C 0 1 Y N N N N N 17.367 15.856 -61.590 0.824  -0.771 -0.473 C3  A1A5I 3  
A1A5I C12 C4  C 0 1 N N S N N N 15.691 18.582 -57.673 -4.308 -0.737 -0.617 C12 A1A5I 4  
A1A5I C13 C5  C 0 1 N N N N N N 14.337 19.134 -58.072 -5.030 -1.342 0.592  C13 A1A5I 5  
A1A5I C14 C6  C 0 1 N N N N N N 13.566 19.564 -56.836 -6.521 -1.467 0.258  C14 A1A5I 6  
A1A5I C15 C7  C 0 1 N N N N N N 13.446 18.458 -55.837 -7.051 -0.118 -0.149 C15 A1A5I 7  
A1A5I C17 C8  C 0 1 N N N N N N 15.591 17.541 -56.574 -4.959 0.572  -0.977 C17 A1A5I 8  
A1A5I C20 C9  C 0 1 N N R N N N 18.354 13.584 -63.035 3.957  0.280  1.110  C20 A1A5I 9  
A1A5I C21 C10 C 0 1 N N N N N N 19.627 12.820 -62.755 4.207  1.740  0.723  C21 A1A5I 10 
A1A5I C22 C11 C 0 1 N N N N N N 20.497 12.739 -64.004 4.892  1.786  -0.646 C22 A1A5I 11 
A1A5I C23 C12 C 0 1 N N S N N N 19.720 12.252 -65.218 6.196  0.988  -0.586 C23 A1A5I 12 
A1A5I C25 C13 C 0 1 N N N N N N 17.627 13.015 -64.233 5.288  -0.475 1.119  C25 A1A5I 13 
A1A5I C26 C14 C 0 1 N N N N N N 17.766 12.697 -66.629 7.114  -1.231 -0.280 C26 A1A5I 14 
A1A5I C27 C15 C 0 1 N N N N N N 16.323 13.121 -66.601 6.724  -2.709 -0.217 C27 A1A5I 15 
A1A5I C28 C16 C 0 1 N N N N N N 20.573 12.192 -66.470 6.873  1.015  -1.958 C28 A1A5I 16 
A1A5I C4  C17 C 0 1 Y N N N N N 17.178 16.763 -60.558 -0.521 -0.576 -0.281 C4  A1A5I 17 
A1A5I C5  C18 C 0 1 Y N N N N N 18.147 17.705 -60.267 -0.975 0.265  0.741  C5  A1A5I 18 
A1A5I C6  C19 C 0 1 Y N N N N N 19.334 17.732 -60.993 -0.047 0.907  1.566  C6  A1A5I 19 
A1A5I C7  C20 C 0 1 N N N N N N 16.042 16.895 -59.589 -1.751 -1.104 -0.976 C7  A1A5I 20 
A1A5I C9  C21 C 0 1 N N N N N N 17.655 18.566 -59.169 -2.448 0.280  0.706  C9  A1A5I 21 
A1A5I N16 N1  N 0 1 N N N N N N 14.471 17.558 -55.786 -6.259 0.795  -0.732 N16 A1A5I 22 
A1A5I N24 N2  N 0 1 N N N N N N 18.501 13.047 -65.409 5.903  -0.402 -0.212 N24 A1A5I 23 
A1A5I N8  N3  N 0 1 N N N N N N 16.457 18.048 -58.786 -2.900 -0.509 -0.284 N8  A1A5I 24 
A1A5I O10 O1  O 0 1 N N N N N N 18.713 14.959 -63.312 3.073  -0.322 0.162  O10 A1A5I 25 
A1A5I O11 O2  O 0 1 N N N N N N 18.161 19.568 -58.705 -3.154 0.915  1.465  O11 A1A5I 26 
A1A5I O18 O3  O 0 1 N N N N N N 16.496 16.739 -56.370 -4.295 1.443  -1.497 O18 A1A5I 27 
A1A5I O19 O4  O 0 1 N N N N N N 12.482 18.345 -55.089 -8.216 0.149  0.052  O19 A1A5I 28 
A1A5I H1  H1  H 0 1 N N N N N N 20.449 16.842 -62.588 2.017  1.200  2.010  H1  A1A5I 29 
A1A5I H2  H2  H 0 1 N N N N N N 16.602 15.131 -61.826 1.169  -1.421 -1.264 H2  A1A5I 30 
A1A5I H3  H3  H 0 1 N N N N N N 16.263 19.424 -57.256 -4.376 -1.422 -1.462 H3  A1A5I 31 
A1A5I H4  H4  H 0 1 N N N N N N 14.478 20.002 -58.733 -4.619 -2.328 0.808  H4  A1A5I 32 
A1A5I H5  H5  H 0 1 N N N N N N 13.769 18.356 -58.603 -4.903 -0.691 1.458  H5  A1A5I 33 
A1A5I H6  H6  H 0 1 N N N N N N 14.090 20.410 -56.367 -6.652 -2.173 -0.562 H6  A1A5I 34 
A1A5I H7  H7  H 0 1 N N N N N N 12.557 19.880 -57.139 -7.062 -1.821 1.135  H7  A1A5I 35 
A1A5I H8  H8  H 0 1 N N N N N N 17.698 13.533 -62.154 3.509  0.238  2.103  H8  A1A5I 36 
A1A5I H9  H9  H 0 1 N N N N N N 19.371 11.802 -62.427 3.256  2.271  0.673  H9  A1A5I 37 
A1A5I H10 H10 H 0 1 N N N N N N 20.187 13.332 -61.958 4.848  2.210  1.468  H10 A1A5I 38 
A1A5I H11 H11 H 0 1 N N N N N N 21.327 12.043 -63.813 4.233  1.352  -1.398 H11 A1A5I 39 
A1A5I H12 H12 H 0 1 N N N N N N 20.900 13.739 -64.220 5.110  2.822  -0.909 H12 A1A5I 40 
A1A5I H13 H13 H 0 1 N N N N N N 19.407 11.221 -64.999 6.860  1.431  0.156  H13 A1A5I 41 
A1A5I H14 H14 H 0 1 N N N N N N 16.726 13.615 -64.432 5.957  -0.025 1.853  H14 A1A5I 42 
A1A5I H15 H15 H 0 1 N N N N N N 17.336 11.975 -64.023 5.113  -1.519 1.380  H15 A1A5I 43 
A1A5I H16 H16 H 0 1 N N N N N N 17.806 11.605 -66.759 7.766  -0.991 0.560  H16 A1A5I 44 
A1A5I H17 H17 H 0 1 N N N N N N 18.256 13.186 -67.484 7.639  -1.033 -1.214 H17 A1A5I 45 
A1A5I H18 H18 H 0 1 N N N N N N 15.836 12.828 -67.543 7.623  -3.324 -0.267 H18 A1A5I 46 
A1A5I H19 H19 H 0 1 N N N N N N 15.814 12.632 -65.757 6.200  -2.907 0.718  H19 A1A5I 47 
A1A5I H20 H20 H 0 1 N N N N N N 16.264 14.213 -66.482 6.073  -2.949 -1.057 H20 A1A5I 48 
A1A5I H21 H21 H 0 1 N N N N N N 21.471 11.587 -66.274 6.962  2.046  -2.299 H21 A1A5I 49 
A1A5I H22 H22 H 0 1 N N N N N N 19.994 11.736 -67.286 7.866  0.571  -1.881 H22 A1A5I 50 
A1A5I H23 H23 H 0 1 N N N N N N 20.873 13.210 -66.758 6.275  0.446  -2.670 H23 A1A5I 51 
A1A5I H24 H24 H 0 1 N N N N N N 20.098 18.458 -60.757 -0.388 1.554  2.361  H24 A1A5I 52 
A1A5I H25 H25 H 0 1 N N N N N N 15.093 17.092 -60.110 -1.748 -0.802 -2.024 H25 A1A5I 53 
A1A5I H26 H26 H 0 1 N N N N N N 15.939 15.992 -58.969 -1.788 -2.190 -0.899 H26 A1A5I 54 
A1A5I H27 H27 H 0 1 N N N N N N 14.396 16.834 -55.100 -6.641 1.649  -0.987 H27 A1A5I 55 
# 
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 
A1A5I C26 C27 SING N N 1  
A1A5I C26 N24 SING N N 2  
A1A5I C28 C23 SING N N 3  
A1A5I N24 C23 SING N N 4  
A1A5I N24 C25 SING N N 5  
A1A5I C23 C22 SING N N 6  
A1A5I C25 C20 SING N N 7  
A1A5I C22 C21 SING N N 8  
A1A5I O10 C20 SING N N 9  
A1A5I O10 C2  SING N N 10 
A1A5I C20 C21 SING N N 11 
A1A5I C2  C1  DOUB Y N 12 
A1A5I C2  C3  SING Y N 13 
A1A5I C1  C6  SING Y N 14 
A1A5I C3  C4  DOUB Y N 15 
A1A5I C6  C5  DOUB Y N 16 
A1A5I C4  C5  SING Y N 17 
A1A5I C4  C7  SING N N 18 
A1A5I C5  C9  SING N N 19 
A1A5I C7  N8  SING N N 20 
A1A5I C9  N8  SING N N 21 
A1A5I C9  O11 DOUB N N 22 
A1A5I N8  C12 SING N N 23 
A1A5I C13 C12 SING N N 24 
A1A5I C13 C14 SING N N 25 
A1A5I C12 C17 SING N N 26 
A1A5I C14 C15 SING N N 27 
A1A5I C17 O18 DOUB N N 28 
A1A5I C17 N16 SING N N 29 
A1A5I C15 N16 SING N N 30 
A1A5I C15 O19 DOUB N N 31 
A1A5I C1  H1  SING N N 32 
A1A5I C3  H2  SING N N 33 
A1A5I C12 H3  SING N N 34 
A1A5I C13 H4  SING N N 35 
A1A5I C13 H5  SING N N 36 
A1A5I C14 H6  SING N N 37 
A1A5I C14 H7  SING N N 38 
A1A5I C20 H8  SING N N 39 
A1A5I C21 H9  SING N N 40 
A1A5I C21 H10 SING N N 41 
A1A5I C22 H11 SING N N 42 
A1A5I C22 H12 SING N N 43 
A1A5I C23 H13 SING N N 44 
A1A5I C25 H14 SING N N 45 
A1A5I C25 H15 SING N N 46 
A1A5I C26 H16 SING N N 47 
A1A5I C26 H17 SING N N 48 
A1A5I C27 H18 SING N N 49 
A1A5I C27 H19 SING N N 50 
A1A5I C27 H20 SING N N 51 
A1A5I C28 H21 SING N N 52 
A1A5I C28 H22 SING N N 53 
A1A5I C28 H23 SING N N 54 
A1A5I C6  H24 SING N N 55 
A1A5I C7  H25 SING N N 56 
A1A5I C7  H26 SING N N 57 
A1A5I N16 H27 SING N N 58 
# 
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 
A1A5I SMILES           ACDLabs              14.52 "CCN1CC(Oc2cc3CN(C4CCC(=O)NC4=O)C(=O)c3cc2)CCC1C"                                                                                                                                     
A1A5I InChI            InChI                1.06  "InChI=1S/C21H27N3O4/c1-3-23-12-16(5-4-13(23)2)28-15-6-7-17-14(10-15)11-24(21(17)27)18-8-9-19(25)22-20(18)26/h6-7,10,13,16,18H,3-5,8-9,11-12H2,1-2H3,(H,22,25,26)/t13-,16+,18-/m0/s1" 
A1A5I InChIKey         InChI                1.06  IHBGNCYMSRWSLK-XCRHUMRWSA-N                                                                                                                                                           
A1A5I SMILES_CANONICAL CACTVS               3.385 "CCN1C[C@@H](CC[C@@H]1C)Oc2ccc3C(=O)N(Cc3c2)[C@H]4CCC(=O)NC4=O"                                                                                                                       
A1A5I SMILES           CACTVS               3.385 "CCN1C[CH](CC[CH]1C)Oc2ccc3C(=O)N(Cc3c2)[CH]4CCC(=O)NC4=O"                                                                                                                            
A1A5I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN1C[C@@H](CC[C@@H]1C)Oc2ccc3c(c2)CN(C3=O)[C@H]4CCC(=O)NC4=O"                                                                                                                       
A1A5I SMILES           "OpenEye OEToolkits" 2.0.7 "CCN1CC(CCC1C)Oc2ccc3c(c2)CN(C3=O)C4CCC(=O)NC4=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 
A1A5I "SYSTEMATIC NAME" ACDLabs              14.52 "(3S)-3-(5-{[(3R,6S)-1-ethyl-6-methylpiperidin-3-yl]oxy}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione"          
A1A5I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-3-[6-[(3~{R},6~{S})-1-ethyl-6-methyl-piperidin-3-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 
A1A5I "Create component" 2024-09-09 RCSB 
A1A5I "Initial release"  2024-11-27 RCSB 
# 
