data_A1ABW
# 
_chem_comp.id                                    A1ABW 
_chem_comp.name                                  "benzyl (3aS,8aS)-1-oxooctahydropyrrolo[3,4-d]azepine-6(1H)-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H20 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-04 
_chem_comp.pdbx_modified_date                    2024-01-19 
_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                        288.342 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ABW 
_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        7GTL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1ABW N1  N1  N 0 1 N N N N N N -53.678 29.891 -7.368 -0.782 1.297  -0.668 N1  A1ABW 1  
A1ABW C4  C1  C 0 1 Y N N N N N -56.022 26.081 -7.034 4.595  0.377  -0.638 C4  A1ABW 2  
A1ABW C5  C2  C 0 1 Y N N N N N -55.546 24.931 -7.642 5.609  -0.530 -0.885 C5  A1ABW 3  
A1ABW C6  C3  C 0 1 Y N N N N N -54.242 24.535 -7.447 5.730  -1.662 -0.100 C6  A1ABW 4  
A1ABW C7  C4  C 0 1 Y N N N N N -53.407 25.282 -6.654 4.837  -1.887 0.930  C7  A1ABW 5  
A1ABW C8  C5  C 0 1 Y N N N N N -53.876 26.429 -6.038 3.822  -0.981 1.176  C8  A1ABW 6  
A1ABW C10 C6  C 0 1 N N N N N N -53.709 31.959 -8.748 -2.907 1.687  0.572  C10 A1ABW 7  
A1ABW C13 C7  C 0 1 N N N N N N -53.426 33.876 -5.560 -3.540 -1.878 0.008  C13 A1ABW 8  
A1ABW C15 C8  C 0 1 N N N N N N -53.452 31.352 -5.380 -2.277 -0.390 -1.632 C15 A1ABW 9  
A1ABW C1  C9  C 0 1 N N N N N N -54.751 29.102 -7.552 0.342  1.574  0.022  C1  A1ABW 10 
A1ABW C11 C10 C 0 1 N N S N N N -54.210 32.649 -7.477 -3.716 0.496  0.151  C11 A1ABW 11 
A1ABW C12 C11 C 0 1 N N N N N N -54.470 34.148 -7.626 -4.525 -0.180 1.264  C12 A1ABW 12 
A1ABW C14 C12 C 0 1 N N S N N N -53.247 32.561 -6.288 -2.715 -0.639 -0.191 C14 A1ABW 13 
A1ABW C16 C13 C 0 1 N N N N N N -53.054 30.067 -6.053 -0.826 0.109  -1.579 C16 A1ABW 14 
A1ABW C2  C14 C 0 1 N N N N N N -55.698 28.087 -5.580 2.599  1.142  0.665  C2  A1ABW 15 
A1ABW C3  C15 C 0 1 Y N N N N N -55.191 26.833 -6.221 3.701  0.151  0.392  C3  A1ABW 16 
A1ABW C9  C16 C 0 1 N N N N N N -53.077 30.605 -8.501 -1.948 2.146  -0.522 C9  A1ABW 17 
A1ABW N2  N2  N 0 1 N N N N N N -54.183 34.674 -6.296 -4.531 -1.609 0.889  N2  A1ABW 18 
A1ABW O1  O1  O 0 1 N N N N N N -54.961 28.469 -8.565 0.379  2.538  0.761  O1  A1ABW 19 
A1ABW O2  O2  O 0 1 N N N N N N -55.605 29.206 -6.506 1.424  0.784  -0.108 O2  A1ABW 20 
A1ABW O3  O3  O 0 1 N N N N N N -52.949 34.149 -4.442 -3.349 -2.947 -0.531 O3  A1ABW 21 
A1ABW H3  H1  H 0 1 N N N N N N -57.044 26.392 -7.195 4.503  1.263  -1.248 H3  A1ABW 22 
A1ABW H4  H2  H 0 1 N N N N N N -56.199 24.344 -8.270 6.307  -0.354 -1.690 H4  A1ABW 23 
A1ABW H5  H3  H 0 1 N N N N N N -53.875 23.635 -7.919 6.522  -2.370 -0.293 H5  A1ABW 24 
A1ABW H6  H4  H 0 1 N N N N N N -52.382 24.974 -6.511 4.931  -2.772 1.543  H6  A1ABW 25 
A1ABW H7  H5  H 0 1 N N N N N N -53.216 27.012 -5.413 3.124  -1.157 1.982  H7  A1ABW 26 
A1ABW H10 H6  H 0 1 N N N N N N -52.960 32.610 -9.223 -3.583 2.506  0.817  H10 A1ABW 27 
A1ABW H11 H7  H 0 1 N N N N N N -54.563 31.824 -9.429 -2.331 1.427  1.460  H11 A1ABW 28 
A1ABW H17 H8  H 0 1 N N N N N N -52.843 31.481 -4.473 -2.330 -1.318 -2.203 H17 A1ABW 29 
A1ABW H18 H9  H 0 1 N N N N N N -54.515 31.293 -5.102 -2.914 0.366  -2.091 H18 A1ABW 30 
A1ABW H12 H10 H 0 1 N N N N N N -55.155 32.169 -7.182 -4.340 0.735  -0.710 H12 A1ABW 31 
A1ABW H14 H11 H 0 1 N N N N N N -53.800 34.591 -8.378 -4.038 -0.041 2.229  H14 A1ABW 32 
A1ABW H13 H12 H 0 1 N N N N N N -55.516 34.340 -7.908 -5.542 0.212  1.288  H13 A1ABW 33 
A1ABW H16 H13 H 0 1 N N N N N N -52.221 32.522 -6.683 -1.860 -0.626 0.484  H16 A1ABW 34 
A1ABW H19 H14 H 0 1 N N N N N N -53.352 29.227 -5.408 -0.499 0.398  -2.578 H19 A1ABW 35 
A1ABW H20 H15 H 0 1 N N N N N N -51.961 30.062 -6.180 -0.179 -0.678 -1.191 H20 A1ABW 36 
A1ABW H1  H16 H 0 1 N N N N N N -55.096 28.306 -4.686 2.354  1.130  1.727  H1  A1ABW 37 
A1ABW H2  H17 H 0 1 N N N N N N -56.749 27.945 -5.288 2.931  2.141  0.380  H2  A1ABW 38 
A1ABW H8  H18 H 0 1 N N N N N N -53.197 29.991 -9.406 -1.616 3.158  -0.291 H8  A1ABW 39 
A1ABW H9  H19 H 0 1 N N N N N N -52.006 30.750 -8.296 -2.486 2.166  -1.470 H9  A1ABW 40 
A1ABW H15 H20 H 0 1 N N N N N N -54.526 35.555 -5.971 -5.164 -2.263 1.224  H15 A1ABW 41 
# 
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 
A1ABW C10 C9  SING N N 1  
A1ABW C10 C11 SING N N 2  
A1ABW O1  C1  DOUB N N 3  
A1ABW C9  N1  SING N N 4  
A1ABW C5  C6  DOUB Y N 5  
A1ABW C5  C4  SING Y N 6  
A1ABW C12 C11 SING N N 7  
A1ABW C12 N2  SING N N 8  
A1ABW C1  N1  SING N N 9  
A1ABW C1  O2  SING N N 10 
A1ABW C11 C14 SING N N 11 
A1ABW C6  C7  SING Y N 12 
A1ABW N1  C16 SING N N 13 
A1ABW C4  C3  DOUB Y N 14 
A1ABW C7  C8  DOUB Y N 15 
A1ABW O2  C2  SING N N 16 
A1ABW N2  C13 SING N N 17 
A1ABW C14 C13 SING N N 18 
A1ABW C14 C15 SING N N 19 
A1ABW C3  C8  SING Y N 20 
A1ABW C3  C2  SING N N 21 
A1ABW C16 C15 SING N N 22 
A1ABW C13 O3  DOUB N N 23 
A1ABW C4  H3  SING N N 24 
A1ABW C5  H4  SING N N 25 
A1ABW C6  H5  SING N N 26 
A1ABW C7  H6  SING N N 27 
A1ABW C8  H7  SING N N 28 
A1ABW C10 H10 SING N N 29 
A1ABW C10 H11 SING N N 30 
A1ABW C15 H17 SING N N 31 
A1ABW C15 H18 SING N N 32 
A1ABW C11 H12 SING N N 33 
A1ABW C12 H14 SING N N 34 
A1ABW C12 H13 SING N N 35 
A1ABW C14 H16 SING N N 36 
A1ABW C16 H19 SING N N 37 
A1ABW C16 H20 SING N N 38 
A1ABW C2  H1  SING N N 39 
A1ABW C2  H2  SING N N 40 
A1ABW C9  H8  SING N N 41 
A1ABW C9  H9  SING N N 42 
A1ABW N2  H15 SING N N 43 
# 
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 
A1ABW SMILES           ACDLabs              12.01 "O=C(OCc1ccccc1)N1CCC2CNC(=O)C2CC1"                                                                                               
A1ABW InChI            InChI                1.06  "InChI=1S/C16H20N2O3/c19-15-14-7-9-18(8-6-13(14)10-17-15)16(20)21-11-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,17,19)/t13-,14+/m1/s1" 
A1ABW InChIKey         InChI                1.06  YNKIXIFLPXUZOD-KGLIPLIRSA-N                                                                                                       
A1ABW SMILES_CANONICAL CACTVS               3.385 "O=C1NC[C@H]2CCN(CC[C@H]12)C(=O)OCc3ccccc3"                                                                                       
A1ABW SMILES           CACTVS               3.385 "O=C1NC[CH]2CCN(CC[CH]12)C(=O)OCc3ccccc3"                                                                                         
A1ABW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COC(=O)N2CC[C@@H]3CNC(=O)[C@H]3CC2"                                                                                    
A1ABW SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COC(=O)N2CCC3CNC(=O)C3CC2"                                                                                             
# 
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 
A1ABW "SYSTEMATIC NAME" ACDLabs              12.01 "benzyl (3aS,8aS)-1-oxooctahydropyrrolo[3,4-d]azepine-6(1H)-carboxylate"                                                    
A1ABW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(phenylmethyl) (3~{a}~{S},8~{a}~{S})-3-oxidanylidene-1,2,3~{a},4,5,7,8,8~{a}-octahydropyrrolo[3,4-d]azepine-6-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ABW "Create component" 2024-01-04 RCSB 
A1ABW "Initial release"  2024-01-24 RCSB 
# 
