data_A1JE9
# 
_chem_comp.id                                    A1JE9 
_chem_comp.name                                  "[(3~{S},3~{a}~{R},6~{R},6~{a}~{S})-3-azanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-6-yl] ~{N}-phenylcarbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-03 
_chem_comp.pdbx_modified_date                    2025-12-26 
_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                        264.277 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JE9 
_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        9RDZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JE9 N   N1  N 0 1 N N N N N N -0.633 1.029  -28.036 5.893  0.380  -0.052 N   A1JE9 1  
A1JE9 C   C1  C 0 1 N N S N N N 0.424  0.268  -27.351 4.512  0.468  0.441  C   A1JE9 2  
A1JE9 O   O1  O 0 1 N N N N N N 2.343  0.736  -28.577 2.465  1.365  -0.340 O   A1JE9 3  
A1JE9 C1  C2  C 0 1 N N N N N N 1.431  -0.343 -28.320 3.832  1.751  -0.084 C1  A1JE9 4  
A1JE9 C10 C3  C 0 1 Y N N N N N 6.171  -4.496 -31.454 -5.974 -0.036 -0.168 C10 A1JE9 5  
A1JE9 C11 C4  C 0 1 Y N N N N N 6.737  -3.276 -31.135 -5.095 -1.102 -0.130 C11 A1JE9 6  
A1JE9 C12 C5  C 0 1 Y N N N N N 6.165  -2.467 -30.165 -3.753 -0.885 0.110  C12 A1JE9 7  
A1JE9 C2  C6  C 0 1 N N R N N N 2.587  1.383  -27.326 2.538  0.051  -0.933 C2  A1JE9 8  
A1JE9 C3  C7  C 0 1 N N S N N N 3.718  0.730  -26.522 1.255  -0.727 -0.570 C3  A1JE9 9  
A1JE9 C4  C8  C 0 1 N N N N N N 3.144  0.727  -25.116 1.745  -1.845 0.376  C4  A1JE9 10 
A1JE9 C5  C9  C 0 1 N N R N N N 1.328  1.146  -26.480 3.658  -0.679 -0.138 C5  A1JE9 11 
A1JE9 C6  C10 C 0 1 N N N N N N 4.683  -0.899 -28.011 -0.997 -0.135 -0.048 C6  A1JE9 12 
A1JE9 C7  C11 C 0 1 Y N N N N N 5.014  -2.885 -29.502 -3.286 0.407  0.315  C7  A1JE9 13 
A1JE9 C8  C12 C 0 1 Y N N N N N 4.447  -4.112 -29.831 -4.171 1.476  0.276  C8  A1JE9 14 
A1JE9 C9  C13 C 0 1 Y N N N N N 5.030  -4.911 -30.802 -5.511 1.253  0.030  C9  A1JE9 15 
A1JE9 N1  N2  N 0 1 N N N N N N 4.373  -2.143 -28.472 -1.926 0.630  0.559  N1  A1JE9 16 
A1JE9 O1  O2  O 0 1 N N N N N N 1.752  0.428  -25.318 2.969  -1.336 0.946  O1  A1JE9 17 
A1JE9 O2  O3  O 0 1 N N N N N N 3.971  -0.663 -26.886 0.311  0.139  0.114  O2  A1JE9 18 
A1JE9 O3  O4  O 0 1 N N N N N N 5.450  -0.104 -28.511 -1.341 -1.072 -0.741 O3  A1JE9 19 
A1JE9 H5  H1  H 0 1 N N N N N N -1.264 1.407  -27.359 6.444  1.161  0.273  H5  A1JE9 20 
A1JE9 H16 H2  H 0 1 N N N N N N -0.221 1.774  -28.560 6.317  -0.497 0.213  H16 A1JE9 21 
A1JE9 H   H4  H 0 1 N N N N N N -0.019 -0.527 -26.733 4.495  0.446  1.531  H   A1JE9 22 
A1JE9 H7  H5  H 0 1 N N N N N N 1.951  -1.197 -27.861 3.869  2.537  0.670  H7  A1JE9 23 
A1JE9 H6  H6  H 0 1 N N N N N N 0.937  -0.670 -29.247 4.310  2.084  -1.005 H6  A1JE9 24 
A1JE9 H13 H7  H 0 1 N N N N N N 6.621  -5.121 -32.211 -7.023 -0.208 -0.356 H13 A1JE9 25 
A1JE9 H14 H8  H 0 1 N N N N N N 7.632  -2.950 -31.645 -5.459 -2.107 -0.289 H14 A1JE9 26 
A1JE9 H15 H9  H 0 1 N N N N N N 6.612  -1.514 -29.924 -3.067 -1.719 0.140  H15 A1JE9 27 
A1JE9 H1  H10 H 0 1 N N N N N N 2.772  2.460  -27.447 2.720  0.084  -2.007 H1  A1JE9 28 
A1JE9 H2  H11 H 0 1 N N N N N N 4.633  1.338  -26.572 0.802  -1.153 -1.465 H2  A1JE9 29 
A1JE9 H9  H12 H 0 1 N N N N N N 3.625  -0.045 -24.497 1.010  -2.030 1.159  H9  A1JE9 30 
A1JE9 H8  H13 H 0 1 N N N N N N 3.269  1.710  -24.639 1.938  -2.760 -0.186 H8  A1JE9 31 
A1JE9 H3  H14 H 0 1 N N N N N N 0.835  2.098  -26.233 4.237  -1.365 -0.757 H3  A1JE9 32 
A1JE9 H11 H15 H 0 1 N N N N N N 3.550  -4.443 -29.328 -3.810 2.482  0.435  H11 A1JE9 33 
A1JE9 H12 H16 H 0 1 N N N N N N 4.587  -5.865 -31.049 -6.200 2.084  0.000  H12 A1JE9 34 
A1JE9 H10 H17 H 0 1 N N N N N N 3.596  -2.591 -28.030 -1.652 1.336  1.166  H10 A1JE9 35 
# 
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 
A1JE9 N   C   SING N N 1  
A1JE9 C   C1  SING N N 2  
A1JE9 C1  O   SING N N 3  
A1JE9 O   C2  SING N N 4  
A1JE9 C2  C3  SING N N 5  
A1JE9 C4  C3  SING N N 6  
A1JE9 O1  C4  SING N N 7  
A1JE9 C5  O1  SING N N 8  
A1JE9 C   C5  SING N N 9  
A1JE9 C2  C5  SING N N 10 
A1JE9 C3  O2  SING N N 11 
A1JE9 O2  C6  SING N N 12 
A1JE9 C6  O3  DOUB N N 13 
A1JE9 N1  C6  SING N N 14 
A1JE9 C7  N1  SING N N 15 
A1JE9 C7  C8  DOUB Y N 16 
A1JE9 C8  C9  SING Y N 17 
A1JE9 C9  C10 DOUB Y N 18 
A1JE9 C10 C11 SING Y N 19 
A1JE9 C11 C12 DOUB Y N 20 
A1JE9 C12 C7  SING Y N 21 
A1JE9 N   H5  SING N N 22 
A1JE9 N   H16 SING N N 23 
A1JE9 C   H   SING N N 24 
A1JE9 C1  H7  SING N N 25 
A1JE9 C1  H6  SING N N 26 
A1JE9 C10 H13 SING N N 27 
A1JE9 C11 H14 SING N N 28 
A1JE9 C12 H15 SING N N 29 
A1JE9 C2  H1  SING N N 30 
A1JE9 C3  H2  SING N N 31 
A1JE9 C4  H9  SING N N 32 
A1JE9 C4  H8  SING N N 33 
A1JE9 C5  H3  SING N N 34 
A1JE9 C8  H11 SING N N 35 
A1JE9 C9  H12 SING N N 36 
A1JE9 N1  H10 SING N N 37 
# 
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 
A1JE9 InChI            InChI                1.06  "InChI=1S/C13H16N2O4/c14-9-6-17-12-10(7-18-11(9)12)19-13(16)15-8-4-2-1-3-5-8/h1-5,9-12H,6-7,14H2,(H,15,16)/t9-,10+,11+,12?/m0/s1" 
A1JE9 InChIKey         InChI                1.06  KCHJVZDXMMIWQG-YZTHKRDXSA-N                                                                                                       
A1JE9 SMILES_CANONICAL CACTVS               3.385 "N[C@H]1CO[C@H]2[C@H](CO[C@H]12)OC(=O)Nc3ccccc3"                                                                                  
A1JE9 SMILES           CACTVS               3.385 "N[CH]1CO[CH]2[CH](CO[CH]12)OC(=O)Nc3ccccc3"                                                                                      
A1JE9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3N"                                                                               
A1JE9 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC(=O)OC2COC3C2OCC3N"                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1JE9 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "[(3~{S},3~{a}~{R},6~{R},6~{a}~{S})-3-azanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-6-yl] ~{N}-phenylcarbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JE9 "Create component" 2025-06-03 PDBE 
A1JE9 "Initial release"  2025-12-31 RCSB 
# 
