data_A1ABI
# 
_chem_comp.id                                    A1ABI 
_chem_comp.name                                  "ethyl (3R,3aS,8bS)-1-acetyl-5-methyl-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrole-3-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H19 N O4" 
_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                        289.326 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ABI 
_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        7GT3 
_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 
A1ABI C10  C1  C 0 1 N N S N N N -54.555 30.867 -3.969 -0.021 -1.235 0.381  C10  A1ABI 1  
A1ABI C13  C2  C 0 1 Y N N N N N -52.645 33.036 -6.354 -3.586 -1.183 -0.323 C13  A1ABI 2  
A1ABI C15  C3  C 0 1 Y N N N N N -52.525 32.795 -7.765 -4.552 -0.302 0.098  C15  A1ABI 3  
A1ABI C17  C4  C 0 1 Y N N N N N -53.613 30.613 -7.658 -2.859 1.120  1.013  C17  A1ABI 4  
A1ABI C21  C5  C 0 1 N N N N N N -54.997 27.536 -7.095 0.858  3.192  -1.434 C21  A1ABI 5  
A1ABI C01  C6  C 0 1 N N N N N N -58.778 31.015 -0.095 6.084  -0.459 -0.283 C01  A1ABI 6  
A1ABI C02  C7  C 0 1 N N N N N N -58.197 30.486 -1.462 4.827  -0.621 0.574  C02  A1ABI 7  
A1ABI C04  C8  C 0 1 N N N N N N -56.508 31.852 -2.649 2.477  -0.918 0.310  C04  A1ABI 8  
A1ABI C06  C9  C 0 1 N N R N N N -55.972 31.405 -4.035 1.229  -1.073 -0.521 C06  A1ABI 9  
A1ABI C07  C10 C 0 1 N N N N N N -56.691 30.095 -4.531 0.905  0.236  -1.282 C07  A1ABI 10 
A1ABI C09  C11 C 0 1 N N S N N N -54.401 29.895 -5.187 -0.383 0.237  0.734  C09  A1ABI 11 
A1ABI C12  C12 C 0 1 Y N N N N N -53.298 31.961 -5.615 -2.238 -0.927 -0.086 C12  A1ABI 12 
A1ABI C14  C13 C 0 1 N N N N N N -52.118 34.324 -5.748 -3.995 -2.434 -1.057 C14  A1ABI 13 
A1ABI C16  C14 C 0 1 Y N N N N N -52.991 31.631 -8.418 -4.194 0.854  0.766  C16  A1ABI 14 
A1ABI C18  C15 C 0 1 Y N N N N N -53.780 30.766 -6.267 -1.891 0.233  0.594  C18  A1ABI 15 
A1ABI C19  C16 C 0 1 N N N N N N -56.152 28.230 -6.244 0.182  2.438  -0.318 C19  A1ABI 16 
A1ABI N08  N1  N 0 1 N N N N N N -55.718 29.318 -5.419 0.229  1.091  -0.290 N08  A1ABI 17 
A1ABI O03  O1  O 0 1 N N N N N N -57.922 31.573 -2.440 3.668  -0.765 -0.289 O03  A1ABI 18 
A1ABI O05  O2  O 0 1 N N N N N N -55.859 32.366 -1.813 2.405  -0.932 1.516  O05  A1ABI 19 
A1ABI O11  O3  O 0 1 N N N N N N -53.578 31.893 -4.185 -1.120 -1.664 -0.440 O11  A1ABI 20 
A1ABI O20  O4  O 0 1 N N N N N N -57.256 27.841 -6.339 -0.405 3.042  0.554  O20  A1ABI 21 
A1ABI H101 H1  H 0 0 N N N N N N -54.385 30.325 -3.027 0.147  -1.869 1.251  H101 A1ABI 22 
A1ABI H151 H2  H 0 0 N N N N N N -52.047 33.554 -8.367 -5.593 -0.512 -0.097 H151 A1ABI 23 
A1ABI H171 H3  H 0 0 N N N N N N -53.961 29.715 -8.146 -2.575 2.022  1.534  H171 A1ABI 24 
A1ABI H211 H4  H 0 0 N N N N N N -55.425 26.725 -7.702 0.155  3.332  -2.256 H211 A1ABI 25 
A1ABI H212 H5  H 0 0 N N N N N N -54.530 28.281 -7.756 1.186  4.165  -1.068 H212 A1ABI 26 
A1ABI H213 H6  H 0 0 N N N N N N -54.238 27.123 -6.414 1.720  2.626  -1.786 H213 A1ABI 27 
A1ABI H011 H7  H 0 0 N N N N N N -58.958 30.166 0.580  5.985  0.428  -0.909 H011 A1ABI 28 
A1ABI H012 H8  H 0 0 N N N N N N -58.056 31.704 0.368  6.954  -0.351 0.365  H012 A1ABI 29 
A1ABI H013 H9  H 0 0 N N N N N N -59.724 31.544 -0.279 6.209  -1.338 -0.915 H013 A1ABI 30 
A1ABI H022 H10 H 0 0 N N N N N N -58.925 29.792 -1.906 4.926  -1.508 1.199  H022 A1ABI 31 
A1ABI H021 H11 H 0 0 N N N N N N -57.257 29.952 -1.259 4.702  0.257  1.206  H021 A1ABI 32 
A1ABI H061 H12 H 0 0 N N N N N N -56.068 32.211 -4.778 1.324  -1.912 -1.211 H061 A1ABI 33 
A1ABI H071 H13 H 0 0 N N N N N N -57.590 30.360 -5.107 1.823  0.711  -1.630 H071 A1ABI 34 
A1ABI H072 H14 H 0 0 N N N N N N -56.978 29.479 -3.666 0.243  0.032  -2.124 H072 A1ABI 35 
A1ABI H091 H15 H 0 0 N N N N N N -53.689 29.103 -4.912 -0.064 0.509  1.740  H091 A1ABI 36 
A1ABI H141 H16 H 0 0 N N N N N N -52.911 35.086 -5.758 -4.155 -3.240 -0.340 H141 A1ABI 37 
A1ABI H142 H17 H 0 0 N N N N N N -51.801 34.138 -4.711 -4.918 -2.248 -1.607 H142 A1ABI 38 
A1ABI H143 H18 H 0 0 N N N N N N -51.260 34.681 -6.336 -3.208 -2.720 -1.754 H143 A1ABI 39 
A1ABI H161 H19 H 0 0 N N N N N N -52.873 31.520 -9.486 -4.954 1.548  1.094  H161 A1ABI 40 
# 
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 
A1ABI C16 C15  DOUB Y N 1  
A1ABI C16 C17  SING Y N 2  
A1ABI C15 C13  SING Y N 3  
A1ABI C17 C18  DOUB Y N 4  
A1ABI C21 C19  SING N N 5  
A1ABI C13 C14  SING N N 6  
A1ABI C13 C12  DOUB Y N 7  
A1ABI O20 C19  DOUB N N 8  
A1ABI C18 C12  SING Y N 9  
A1ABI C18 C09  SING N N 10 
A1ABI C19 N08  SING N N 11 
A1ABI C12 O11  SING N N 12 
A1ABI N08 C09  SING N N 13 
A1ABI N08 C07  SING N N 14 
A1ABI C09 C10  SING N N 15 
A1ABI C07 C06  SING N N 16 
A1ABI O11 C10  SING N N 17 
A1ABI C06 C10  SING N N 18 
A1ABI C06 C04  SING N N 19 
A1ABI C04 O03  SING N N 20 
A1ABI C04 O05  DOUB N N 21 
A1ABI O03 C02  SING N N 22 
A1ABI C02 C01  SING N N 23 
A1ABI C10 H101 SING N N 24 
A1ABI C15 H151 SING N N 25 
A1ABI C17 H171 SING N N 26 
A1ABI C21 H211 SING N N 27 
A1ABI C21 H212 SING N N 28 
A1ABI C21 H213 SING N N 29 
A1ABI C01 H011 SING N N 30 
A1ABI C01 H012 SING N N 31 
A1ABI C01 H013 SING N N 32 
A1ABI C02 H022 SING N N 33 
A1ABI C02 H021 SING N N 34 
A1ABI C06 H061 SING N N 35 
A1ABI C07 H071 SING N N 36 
A1ABI C07 H072 SING N N 37 
A1ABI C09 H091 SING N N 38 
A1ABI C14 H141 SING N N 39 
A1ABI C14 H142 SING N N 40 
A1ABI C14 H143 SING N N 41 
A1ABI C16 H161 SING N N 42 
# 
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 
A1ABI SMILES           ACDLabs              12.01 "O=C(OCC)C1CN(C2c3cccc(C)c3OC12)C(C)=O"                                                                                            
A1ABI InChI            InChI                1.06  "InChI=1S/C16H19NO4/c1-4-20-16(19)12-8-17(10(3)18)13-11-7-5-6-9(2)14(11)21-15(12)13/h5-7,12-13,15H,4,8H2,1-3H3/t12-,13+,15+/m1/s1" 
A1ABI InChIKey         InChI                1.06  ZKBHRRUVLLYBJN-IPYPFGDCSA-N                                                                                                        
A1ABI SMILES_CANONICAL CACTVS               3.385 "CCOC(=O)[C@@H]1CN([C@@H]2[C@H]1Oc3c(C)cccc23)C(C)=O"                                                                              
A1ABI SMILES           CACTVS               3.385 "CCOC(=O)[CH]1CN([CH]2[CH]1Oc3c(C)cccc23)C(C)=O"                                                                                   
A1ABI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOC(=O)[C@@H]1CN([C@@H]2[C@H]1Oc3c2cccc3C)C(=O)C"                                                                                
A1ABI SMILES           "OpenEye OEToolkits" 2.0.7 "CCOC(=O)C1CN(C2C1Oc3c2cccc3C)C(=O)C"                                                                                              
# 
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 
A1ABI "SYSTEMATIC NAME" ACDLabs              12.01 "ethyl (3R,3aS,8bS)-1-acetyl-5-methyl-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrole-3-carboxylate"                     
A1ABI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "ethyl (3~{R},3~{a}~{S},8~{b}~{S})-1-ethanoyl-5-methyl-2,3,3~{a},8~{b}-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-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 
A1ABI "Create component" 2024-01-04 RCSB 
A1ABI "Initial release"  2024-01-24 RCSB 
# 
