data_A1CAV
# 
_chem_comp.id                                    A1CAV 
_chem_comp.name                                  "(3S)-3-(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                               "C19 H21 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-28 
_chem_comp.pdbx_modified_date                    2025-05-23 
_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                        355.388 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CAV 
_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        9ODR 
_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 
A1CAV N1  N1  N 0 1 N N N N N N -50.134 5.519 34.876 6.418  0.659  -0.254 N1  A1CAV 1  
A1CAV N3  N2  N 0 1 N N N N N N -44.937 7.196 24.709 -4.368 1.447  -0.806 N3  A1CAV 2  
A1CAV C4  C1  C 0 1 N N N N N N -48.303 5.108 32.651 3.593  0.237  0.039  C4  A1CAV 3  
A1CAV C5  C2  C 0 1 N N N N N N -49.211 6.341 32.787 4.270  0.171  -1.324 C5  A1CAV 4  
A1CAV C6  C3  C 0 1 N N N N N N -48.871 4.223 31.533 2.997  1.636  0.279  C6  A1CAV 5  
A1CAV C7  C4  C 0 1 Y N N N N N -47.117 5.231 30.626 1.264  0.178  -0.032 C7  A1CAV 6  
A1CAV C8  C5  C 0 1 Y N N N N N -46.996 5.446 31.981 2.375  -0.655 0.080  C8  A1CAV 7  
A1CAV C10 C6  C 0 1 Y N N N N N -44.840 5.904 30.268 -0.162 -1.765 0.133  C10 A1CAV 8  
A1CAV C13 C7  C 0 1 N N N N N N -45.943 5.348 28.276 -1.387 0.201  -0.085 C13 A1CAV 9  
A1CAV C15 C8  C 0 1 N N S N N N -44.096 6.012 26.691 -3.780 -0.837 -0.031 C15 A1CAV 10 
A1CAV C17 C9  C 0 1 N N N N N N -44.445 6.241 23.832 -4.203 1.944  0.429  C17 A1CAV 11 
A1CAV C1  C10 C 0 1 N N N N N N -50.498 6.049 33.537 5.504  1.079  -1.323 C1  A1CAV 12 
A1CAV C2  C11 C 0 1 N N N N N N -49.323 4.267 34.822 5.793  0.794  1.068  C2  A1CAV 13 
A1CAV C3  C12 C 0 1 N N N N N N -48.049 4.459 34.018 4.570  -0.125 1.150  C3  A1CAV 14 
A1CAV O1  O1  O 0 1 N N N N N N -48.376 4.797 30.292 1.638  1.482  -0.168 O1  A1CAV 15 
A1CAV C9  C13 C 0 1 Y N N N N N -46.054 5.463 29.761 -0.001 -0.387 0.001  C9  A1CAV 16 
A1CAV C11 C14 C 0 1 Y N N N N N -44.698 6.126 31.632 0.964  -2.584 0.236  C11 A1CAV 17 
A1CAV C12 C15 C 0 1 Y N N N N N -45.793 5.874 32.512 2.223  -2.020 0.209  C12 A1CAV 18 
A1CAV N2  N3  N 0 1 N N N N N N -44.601 5.844 28.030 -2.318 -0.929 0.007  N2  A1CAV 19 
A1CAV C14 C16 C 0 1 N N N N N N -43.891 6.137 29.154 -1.608 -2.064 0.134  C14 A1CAV 20 
A1CAV C16 C17 C 0 1 N N N N N N -44.727 7.245 26.063 -4.194 0.148  -1.092 C16 A1CAV 21 
A1CAV C18 C18 C 0 1 N N N N N N -43.782 5.043 24.423 -3.795 1.061  1.579  C18 A1CAV 22 
A1CAV C19 C19 C 0 1 N N N N N N -44.283 4.761 25.828 -4.311 -0.361 1.329  C19 A1CAV 23 
A1CAV O2  O2  O 0 1 N N N N N N -44.638 6.340 22.637 -4.385 3.126  0.624  O2  A1CAV 24 
A1CAV O3  O3  O 0 1 N N N N N N -45.061 8.210 26.711 -4.374 -0.240 -2.226 O3  A1CAV 25 
A1CAV O4  O4  O 0 1 N N N N N N -42.740 6.617 29.172 -2.087 -3.176 0.234  O4  A1CAV 26 
A1CAV H1  H1  H 0 1 N N N N N N -49.606 6.217 35.360 6.743  -0.285 -0.405 H1  A1CAV 27 
A1CAV H3  H3  H 0 1 N N N N N N -45.501 7.921 24.314 -4.628 2.051  -1.520 H3  A1CAV 28 
A1CAV H4  H4  H 0 1 N N N N N N -48.660 7.124 33.328 4.574  -0.855 -1.530 H4  A1CAV 29 
A1CAV H5  H5  H 0 1 N N N N N N -49.466 6.701 31.780 3.573  0.506  -2.093 H5  A1CAV 30 
A1CAV H6  H6  H 0 1 N N N N N N -49.971 4.239 31.552 3.029  1.893  1.338  H6  A1CAV 31 
A1CAV H7  H7  H 0 1 N N N N N N -48.517 3.188 31.645 3.520  2.386  -0.315 H7  A1CAV 32 
A1CAV H8  H8  H 0 1 N N N N N N -46.697 5.969 27.770 -1.553 0.892  0.742  H8  A1CAV 33 
A1CAV H9  H9  H 0 1 N N N N N N -46.049 4.303 27.948 -1.517 0.718  -1.036 H9  A1CAV 34 
A1CAV H10 H10 H 0 1 N N N N N N -43.014 6.199 26.755 -4.201 -1.816 -0.259 H10 A1CAV 35 
A1CAV H11 H11 H 0 1 N N N N N N -51.085 6.973 33.647 5.196  2.111  -1.153 H11 A1CAV 36 
A1CAV H12 H12 H 0 1 N N N N N N -51.090 5.302 32.987 6.010  1.005  -2.285 H12 A1CAV 37 
A1CAV H13 H13 H 0 1 N N N N N N -49.924 3.473 34.355 6.510  0.515  1.840  H13 A1CAV 38 
A1CAV H14 H14 H 0 1 N N N N N N -49.057 3.970 35.847 5.482  1.828  1.219  H14 A1CAV 39 
A1CAV H15 H15 H 0 1 N N N N N N -47.582 3.476 33.859 4.084  0.002  2.117  H15 A1CAV 40 
A1CAV H16 H16 H 0 1 N N N N N N -47.365 5.102 34.591 4.886  -1.161 1.034  H16 A1CAV 41 
A1CAV H17 H17 H 0 1 N N N N N N -43.760 6.489 32.026 0.851  -3.654 0.336  H17 A1CAV 42 
A1CAV H18 H18 H 0 1 N N N N N N -45.684 6.016 33.577 3.096  -2.651 0.289  H18 A1CAV 43 
A1CAV H19 H19 H 0 1 N N N N N N -43.991 4.170 23.788 -2.708 1.045  1.658  H19 A1CAV 44 
A1CAV H20 H20 H 0 1 N N N N N N -42.697 5.218 24.460 -4.223 1.446  2.504  H20 A1CAV 45 
A1CAV H21 H21 H 0 1 N N N N N N -45.350 4.496 25.792 -5.400 -0.359 1.319  H21 A1CAV 46 
A1CAV H22 H22 H 0 1 N N N N N N -43.712 3.927 26.261 -3.950 -1.025 2.114  H22 A1CAV 47 
# 
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 
A1CAV O2  C17 DOUB N N 1  
A1CAV C17 C18 SING N N 2  
A1CAV C17 N3  SING N N 3  
A1CAV C18 C19 SING N N 4  
A1CAV N3  C16 SING N N 5  
A1CAV C19 C15 SING N N 6  
A1CAV C16 C15 SING N N 7  
A1CAV C16 O3  DOUB N N 8  
A1CAV C15 N2  SING N N 9  
A1CAV N2  C13 SING N N 10 
A1CAV N2  C14 SING N N 11 
A1CAV C13 C9  SING N N 12 
A1CAV C14 O4  DOUB N N 13 
A1CAV C14 C10 SING N N 14 
A1CAV C9  C10 DOUB Y N 15 
A1CAV C9  C7  SING Y N 16 
A1CAV C10 C11 SING Y N 17 
A1CAV O1  C7  SING N N 18 
A1CAV O1  C6  SING N N 19 
A1CAV C7  C8  DOUB Y N 20 
A1CAV C6  C4  SING N N 21 
A1CAV C11 C12 DOUB Y N 22 
A1CAV C8  C12 SING Y N 23 
A1CAV C8  C4  SING N N 24 
A1CAV C4  C5  SING N N 25 
A1CAV C4  C3  SING N N 26 
A1CAV C5  C1  SING N N 27 
A1CAV C1  N1  SING N N 28 
A1CAV C3  C2  SING N N 29 
A1CAV C2  N1  SING N N 30 
A1CAV N1  H1  SING N N 31 
A1CAV N3  H3  SING N N 32 
A1CAV C5  H4  SING N N 33 
A1CAV C5  H5  SING N N 34 
A1CAV C6  H6  SING N N 35 
A1CAV C6  H7  SING N N 36 
A1CAV C13 H8  SING N N 37 
A1CAV C13 H9  SING N N 38 
A1CAV C15 H10 SING N N 39 
A1CAV C1  H11 SING N N 40 
A1CAV C1  H12 SING N N 41 
A1CAV C2  H13 SING N N 42 
A1CAV C2  H14 SING N N 43 
A1CAV C3  H15 SING N N 44 
A1CAV C3  H16 SING N N 45 
A1CAV C11 H17 SING N N 46 
A1CAV C12 H18 SING N N 47 
A1CAV C18 H19 SING N N 48 
A1CAV C18 H20 SING N N 49 
A1CAV C19 H21 SING N N 50 
A1CAV C19 H22 SING N N 51 
# 
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 
A1CAV SMILES           ACDLabs              14.52   "O=C1NC(=O)CCC1N1Cc2c3OCC4(CCNCC4)c3ccc2C1=O"                                                                                                         
A1CAV InChI            InChI                1.06    "InChI=1S/C19H21N3O4/c23-15-4-3-14(17(24)21-15)22-9-12-11(18(22)25)1-2-13-16(12)26-10-19(13)5-7-20-8-6-19/h1-2,14,20H,3-10H2,(H,21,23,24)/t14-/m0/s1" 
A1CAV InChIKey         InChI                1.06    PMZFUWXTXQRRQU-AWEZNQCLSA-N                                                                                                                           
A1CAV SMILES_CANONICAL CACTVS               3.385   "O=C1CC[C@H](N2Cc3c4OCC5(CCNCC5)c4ccc3C2=O)C(=O)N1"                                                                                                   
A1CAV SMILES           CACTVS               3.385   "O=C1CC[CH](N2Cc3c4OCC5(CCNCC5)c4ccc3C2=O)C(=O)N1"                                                                                                    
A1CAV SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(c3c1C(=O)N(C3)[C@H]4CCC(=O)NC4=O)OCC25CCNCC5"                                                                                                 
A1CAV SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(c3c1C(=O)N(C3)C4CCC(=O)NC4=O)OCC25CCNCC5"                                                                                                     
# 
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 
A1CAV "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-3-(6-oxo-6,8-dihydro-2H,7H-spiro[furo[2,3-e]isoindole-3,4'-piperidin]-7-yl)piperidine-2,6-dione"       
A1CAV "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-3-(6-oxidanylidenespiro[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 
A1CAV "Create component" 2025-04-28 RCSB 
A1CAV "Initial release"  2025-05-28 RCSB 
# 
