data_A1ED5
# 
_chem_comp.id                                    A1ED5 
_chem_comp.name                                  1,3-dihydro-2-benzofuran-5-amine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H9 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         1,3-Dihydroisobenzofuran-5-amine 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-18 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        135.163 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ED5 
_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        9JZ4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1ED5 N1 N1 N 0 1 N N N N N N -39.940 18.463 15.581 -3.233 0.647  0.052  N1 A1ED5 1  
A1ED5 C4 C1 C 0 1 Y N N N N N -37.406 15.458 14.192 0.691  -0.738 -0.056 C4 A1ED5 2  
A1ED5 C5 C2 C 0 1 N N N N N N -36.614 14.450 13.409 2.191  -0.914 -0.103 C5 A1ED5 3  
A1ED5 C6 C3 C 0 1 N N N N N N -37.952 15.642 11.917 1.772  1.330  -0.128 C6 A1ED5 4  
A1ED5 C7 C4 C 0 1 Y N N N N N -37.443 15.738 15.544 -0.354 -1.637 -0.009 C7 A1ED5 5  
A1ED5 C8 C5 C 0 1 Y N N N N N -38.287 16.736 16.001 -1.658 -1.181 0.027  C8 A1ED5 6  
A1ED5 C1 C6 C 0 1 Y N N N N N -39.091 17.459 15.110 -1.916 0.184  0.016  C1 A1ED5 7  
A1ED5 C2 C7 C 0 1 Y N N N N N -39.053 17.167 13.745 -0.861 1.088  -0.031 C2 A1ED5 8  
A1ED5 C3 C8 C 0 1 Y N N N N N -38.214 16.157 13.303 0.437  0.626  -0.072 C3 A1ED5 9  
A1ED5 O1 O1 O 0 1 N N N N N N -37.252 14.419 12.135 2.751  0.355  0.282  O1 A1ED5 10 
A1ED5 H1 H1 H 0 1 N N N N N N -39.845 18.542 16.573 -3.969 0.016  0.084  H1 A1ED5 11 
A1ED5 H2 H2 H 0 1 N N N N N N -39.697 19.333 15.152 -3.412 1.601  0.048  H2 A1ED5 12 
A1ED5 H3 H3 H 0 1 N N N N N N -36.655 13.462 13.890 2.500  -1.689 0.598  H3 A1ED5 13 
A1ED5 H4 H4 H 0 1 N N N N N N -35.565 14.767 13.313 2.507  -1.174 -1.113 H4 A1ED5 14 
A1ED5 H5 H5 H 0 1 N N N N N N -37.334 16.351 11.346 1.980  1.668  -1.143 H5 A1ED5 15 
A1ED5 H6 H6 H 0 1 N N N N N N -38.896 15.463 11.381 1.776  2.177  0.558  H6 A1ED5 16 
A1ED5 H7 H7 H 0 1 N N N N N N -36.823 15.186 16.235 -0.153 -2.698 -0.001 H7 A1ED5 17 
A1ED5 H8 H8 H 0 1 N N N N N N -38.326 16.960 17.057 -2.476 -1.885 0.063  H8 A1ED5 18 
A1ED5 H9 H9 H 0 1 N N N N N N -39.666 17.718 13.047 -1.058 2.150  -0.040 H9 A1ED5 19 
# 
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 
A1ED5 C6 O1 SING N N 1  
A1ED5 C6 C3 SING N N 2  
A1ED5 O1 C5 SING N N 3  
A1ED5 C3 C2 DOUB Y N 4  
A1ED5 C3 C4 SING Y N 5  
A1ED5 C5 C4 SING N N 6  
A1ED5 C2 C1 SING Y N 7  
A1ED5 C4 C7 DOUB Y N 8  
A1ED5 C1 N1 SING N N 9  
A1ED5 C1 C8 DOUB Y N 10 
A1ED5 C7 C8 SING Y N 11 
A1ED5 N1 H1 SING N N 12 
A1ED5 N1 H2 SING N N 13 
A1ED5 C5 H3 SING N N 14 
A1ED5 C5 H4 SING N N 15 
A1ED5 C6 H5 SING N N 16 
A1ED5 C6 H6 SING N N 17 
A1ED5 C7 H7 SING N N 18 
A1ED5 C8 H8 SING N N 19 
A1ED5 C2 H9 SING N N 20 
# 
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 
A1ED5 InChI            InChI                1.06  "InChI=1S/C8H9NO/c9-8-2-1-6-4-10-5-7(6)3-8/h1-3H,4-5,9H2" 
A1ED5 InChIKey         InChI                1.06  GKULNTLNUHOMGD-UHFFFAOYSA-N                               
A1ED5 SMILES_CANONICAL CACTVS               3.385 Nc1ccc2COCc2c1                                            
A1ED5 SMILES           CACTVS               3.385 Nc1ccc2COCc2c1                                            
A1ED5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1N)COC2"                                        
A1ED5 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1N)COC2"                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1ED5 
_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        1,3-dihydro-2-benzofuran-5-amine 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ED5 "Create component" 2024-10-18 PDBC 
A1ED5 "Initial release"  2025-08-27 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1ED5 
_pdbx_chem_comp_synonyms.name         1,3-Dihydroisobenzofuran-5-amine 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
