data_A1JE3
# 
_chem_comp.id                                    A1JE3 
_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}-(3-fluorophenyl)carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 F 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                        282.268 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JE3 
_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        9RE0 
_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 
A1JE3 C10 C1  C 0 1 Y N N N N N -14.494 2.808  -19.697 4.035  1.059  -0.079 C10 A1JE3 1  
A1JE3 C01 C2  C 0 1 N N R N N N -7.516  0.141  -18.367 -4.083 -0.561 0.540  C01 A1JE3 2  
A1JE3 C02 C3  C 0 1 N N N N N N -8.642  1.668  -16.978 -2.246 -1.371 -0.680 C02 A1JE3 3  
A1JE3 C04 C4  C 0 1 N N N N N N -11.723 2.238  -18.729 0.654  -0.096 -0.018 C04 A1JE3 4  
A1JE3 C05 C5  C 0 1 Y N N N N N -13.558 3.766  -19.399 3.005  0.152  -0.288 C05 A1JE3 5  
A1JE3 C06 C6  C 0 1 Y N N N N N -13.891 5.083  -19.577 3.274  -1.211 -0.290 C06 A1JE3 6  
A1JE3 C07 C7  C 0 1 Y N N N N N -15.122 5.429  -20.037 4.564  -1.661 -0.085 C07 A1JE3 7  
A1JE3 C08 C8  C 0 1 Y N N N N N -16.035 4.471  -20.350 5.588  -0.756 0.123  C08 A1JE3 8  
A1JE3 C09 C9  C 0 1 Y N N N N N -15.711 3.165  -20.172 5.326  0.604  0.121  C09 A1JE3 9  
A1JE3 C11 C10 C 0 1 N N S N N N -8.748  0.654  -19.102 -2.914 0.445  0.734  C11 A1JE3 10 
A1JE3 C12 C11 C 0 1 N N N N N N -6.927  1.860  -19.794 -4.505 1.638  -0.421 C12 A1JE3 11 
A1JE3 C03 C12 C 0 1 N N R N N N -9.662  1.223  -18.030 -1.672 -0.423 0.402  C03 A1JE3 12 
A1JE3 C13 C13 C 0 1 N N S N N N -6.346  0.561  -19.261 -5.137 0.239  -0.254 C13 A1JE3 13 
A1JE3 F01 F1  F 0 1 N N N N N N -16.636 2.215  -20.501 6.329  1.485  0.324  F01 A1JE3 14 
A1JE3 N01 N1  N 0 1 N N N N N N -12.268 3.485  -18.939 1.699  0.609  -0.495 N01 A1JE3 15 
A1JE3 N02 N2  N 0 1 N N N N N N -5.876  -0.421 -20.282 -6.392 0.329  0.504  N02 A1JE3 16 
A1JE3 O01 O1  O 0 1 N N N N N N -7.472  0.819  -17.103 -3.595 -1.637 -0.265 O01 A1JE3 17 
A1JE3 O02 O2  O 0 1 N N N N N N -10.392 2.382  -18.496 -0.596 0.390  -0.135 O02 A1JE3 18 
A1JE3 O03 O3  O 0 1 N N N N N N -12.311 1.161  -18.739 0.841  -1.170 0.519  O03 A1JE3 19 
A1JE3 O04 O4  O 0 1 N N N N N N -8.314  1.601  -20.104 -3.083 1.414  -0.322 O04 A1JE3 20 
A1JE3 H10 H1  H 0 1 N N N N N N -14.259 1.764  -19.552 3.829  2.120  -0.077 H10 A1JE3 21 
A1JE3 H01 H2  H 0 1 N N N N N N -7.551  -0.953 -18.254 -4.469 -0.918 1.495  H01 A1JE3 22 
A1JE3 H04 H3  H 0 1 N N N N N N -9.074  1.564  -15.972 -2.240 -0.882 -1.654 H04 A1JE3 23 
A1JE3 H03 H4  H 0 1 N N N N N N -8.362  2.718  -17.150 -1.670 -2.296 -0.717 H03 A1JE3 24 
A1JE3 H07 H5  H 0 1 N N N N N N -13.169 5.853  -19.350 2.474  -1.918 -0.452 H07 A1JE3 25 
A1JE3 H08 H6  H 0 1 N N N N N N -15.377 6.472  -20.155 4.772  -2.720 -0.087 H08 A1JE3 26 
A1JE3 H09 H7  H 0 1 N N N N N N -17.006 4.746  -20.735 6.596  -1.111 0.284  H09 A1JE3 27 
A1JE3 H02 H8  H 0 1 N N N N N N -9.252  -0.196 -19.585 -2.888 0.893  1.728  H02 A1JE3 28 
A1JE3 H11 H9  H 0 1 N N N N N N -6.388  2.172  -20.701 -4.756 2.054  -1.397 H11 A1JE3 29 
A1JE3 H12 H10 H 0 1 N N N N N N -6.850  2.650  -19.032 -4.842 2.304  0.373  H12 A1JE3 30 
A1JE3 H05 H11 H 0 1 N N N N N N -10.329 0.447  -17.626 -1.339 -0.982 1.276  H05 A1JE3 31 
A1JE3 H13 H12 H 0 1 N N N N N N -5.497  0.812  -18.608 -5.310 -0.220 -1.227 H13 A1JE3 32 
A1JE3 H06 H13 H 0 1 N N N N N N -11.681 4.270  -18.742 1.546  1.434  -0.982 H06 A1JE3 33 
A1JE3 H1  H14 H 0 1 N N N N N N -5.113  -0.029 -20.796 -7.088 0.850  -0.009 H1  A1JE3 34 
A1JE3 H14 H15 H 0 1 N N N N N N -5.574  -1.258 -19.825 -6.735 -0.589 0.747  H14 A1JE3 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 
A1JE3 C01 O01 SING N N 1  
A1JE3 C01 C11 SING N N 2  
A1JE3 C01 C13 SING N N 3  
A1JE3 O01 C02 SING N N 4  
A1JE3 C02 C03 SING N N 5  
A1JE3 C03 O02 SING N N 6  
A1JE3 C03 C11 SING N N 7  
A1JE3 O02 C04 SING N N 8  
A1JE3 C04 O03 DOUB N N 9  
A1JE3 C04 N01 SING N N 10 
A1JE3 N01 C05 SING N N 11 
A1JE3 C05 C06 DOUB Y N 12 
A1JE3 C05 C10 SING Y N 13 
A1JE3 C06 C07 SING Y N 14 
A1JE3 C07 C08 DOUB Y N 15 
A1JE3 C08 C09 SING Y N 16 
A1JE3 C09 F01 SING N N 17 
A1JE3 C09 C10 DOUB Y N 18 
A1JE3 C11 O04 SING N N 19 
A1JE3 O04 C12 SING N N 20 
A1JE3 C12 C13 SING N N 21 
A1JE3 C13 N02 SING N N 22 
A1JE3 C10 H10 SING N N 23 
A1JE3 C01 H01 SING N N 24 
A1JE3 C02 H04 SING N N 25 
A1JE3 C02 H03 SING N N 26 
A1JE3 C06 H07 SING N N 27 
A1JE3 C07 H08 SING N N 28 
A1JE3 C08 H09 SING N N 29 
A1JE3 C11 H02 SING N N 30 
A1JE3 C12 H11 SING N N 31 
A1JE3 C12 H12 SING N N 32 
A1JE3 C03 H05 SING N N 33 
A1JE3 C13 H13 SING N N 34 
A1JE3 N01 H06 SING N N 35 
A1JE3 N02 H1  SING N N 36 
A1JE3 N02 H14 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 
A1JE3 InChI            InChI                1.06  "InChI=1S/C13H15FN2O4/c14-7-2-1-3-8(4-7)16-13(17)20-10-6-19-11-9(15)5-18-12(10)11/h1-4,9-12H,5-6,15H2,(H,16,17)/t9-,10+,11+,12-/m0/s1" 
A1JE3 InChIKey         InChI                1.06  LUQVOMHSYFZMFI-QCNOEVLYSA-N                                                                                                            
A1JE3 SMILES_CANONICAL CACTVS               3.385 "N[C@H]1CO[C@@H]2[C@@H](CO[C@H]12)OC(=O)Nc3cccc(F)c3"                                                                                  
A1JE3 SMILES           CACTVS               3.385 "N[CH]1CO[CH]2[CH](CO[CH]12)OC(=O)Nc3cccc(F)c3"                                                                                        
A1JE3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)F)NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3N"                                                                                 
A1JE3 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)F)NC(=O)OC2COC3C2OCC3N"                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1JE3 
_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}-(3-fluorophenyl)carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JE3 "Create component" 2025-06-03 PDBE 
A1JE3 "Initial release"  2025-12-31 RCSB 
# 
