data_A1EFD
# 
_chem_comp.id                                    A1EFD 
_chem_comp.name                                  2,3-dihydro-1-benzofuran-7-ylmethanol 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "151155-53-2 " 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-08 
_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                        150.174 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EFD 
_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        9KEW 
_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 
A1EFD C4  C1  C 0 1 Y N N N N N -40.029 18.972 25.213 -0.504 -2.249 -0.045 C4  A1EFD 1  
A1EFD C5  C2  C 0 1 Y N N N N N -40.950 18.986 24.176 0.852  -1.981 0.002  C5  A1EFD 2  
A1EFD C6  C3  C 0 1 Y N N N N N -40.756 18.104 23.123 1.295  -0.677 0.054  C6  A1EFD 3  
A1EFD C7  C4  C 0 1 Y N N N N N -39.671 17.252 23.104 0.394  0.379  0.069  C7  A1EFD 4  
A1EFD C8  C5  C 0 1 N N N N N N -40.881 16.652 21.280 2.406  1.403  -0.264 C8  A1EFD 5  
A1EFD C1  C6  C 0 1 N N N N N N -37.576 16.274 24.099 -1.967 1.231  0.025  C1  A1EFD 6  
A1EFD C2  C7  C 0 1 Y N N N N N -38.746 17.220 24.126 -0.970 0.101  0.018  C2  A1EFD 7  
A1EFD C3  C8  C 0 1 Y N N N N N -38.950 18.105 25.185 -1.411 -1.204 -0.044 C3  A1EFD 8  
A1EFD C9  C9  C 0 1 N N N N N N -41.546 17.879 21.861 2.686  -0.076 0.094  C9  A1EFD 9  
A1EFD O1  O1  O 0 1 N N N N N N -36.439 16.798 24.769 -3.292 0.697  -0.034 O1  A1EFD 10 
A1EFD O2  O2  O 0 1 N N N N N N -39.615 16.451 21.991 1.039  1.576  0.146  O2  A1EFD 11 
A1EFD H1  H1  H 0 1 N N N N N N -40.155 19.643 26.050 -0.854 -3.270 -0.086 H1  A1EFD 12 
A1EFD H2  H2  H 0 1 N N N N N N -41.792 19.662 24.188 1.564  -2.793 -0.003 H2  A1EFD 13 
A1EFD H3  H3  H 0 1 N N N N N N -41.530 15.774 21.416 3.064  2.068  0.296  H3  A1EFD 14 
A1EFD H4  H4  H 0 1 N N N N N N -40.688 16.803 20.208 2.512  1.567  -1.336 H4  A1EFD 15 
A1EFD H5  H5  H 0 1 N N N N N N -37.871 15.334 24.587 -1.850 1.814  0.938  H5  A1EFD 16 
A1EFD H6  H6  H 0 1 N N N N N N -37.307 16.075 23.051 -1.796 1.872  -0.840 H6  A1EFD 17 
A1EFD H7  H7  H 0 1 N N N N N N -38.247 18.114 26.005 -2.470 -1.412 -0.084 H7  A1EFD 18 
A1EFD H8  H8  H 0 1 N N N N N N -41.462 18.738 21.180 3.118  -0.160 1.092  H8  A1EFD 19 
A1EFD H9  H9  H 0 1 N N N N N N -42.607 17.690 22.083 3.333  -0.541 -0.649 H9  A1EFD 20 
A1EFD H10 H10 H 0 1 N N N N N N -35.728 16.169 24.727 -3.987 1.370  -0.033 H10 A1EFD 21 
# 
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 
A1EFD C8 C9  SING N N 1  
A1EFD C8 O2  SING N N 2  
A1EFD C9 C6  SING N N 3  
A1EFD O2 C7  SING N N 4  
A1EFD C7 C6  DOUB Y N 5  
A1EFD C7 C2  SING Y N 6  
A1EFD C6 C5  SING Y N 7  
A1EFD C1 C2  SING N N 8  
A1EFD C1 O1  SING N N 9  
A1EFD C2 C3  DOUB Y N 10 
A1EFD C5 C4  DOUB Y N 11 
A1EFD C3 C4  SING Y N 12 
A1EFD C4 H1  SING N N 13 
A1EFD C5 H2  SING N N 14 
A1EFD C8 H3  SING N N 15 
A1EFD C8 H4  SING N N 16 
A1EFD C1 H5  SING N N 17 
A1EFD C1 H6  SING N N 18 
A1EFD C3 H7  SING N N 19 
A1EFD C9 H8  SING N N 20 
A1EFD C9 H9  SING N N 21 
A1EFD O1 H10 SING N N 22 
# 
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 
A1EFD InChI            InChI                1.06  "InChI=1S/C9H10O2/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-3,10H,4-6H2" 
A1EFD InChIKey         InChI                1.06  WUXXIPOWZJYRNE-UHFFFAOYSA-N                                    
A1EFD SMILES_CANONICAL CACTVS               3.385 OCc1cccc2CCOc12                                                
A1EFD SMILES           CACTVS               3.385 OCc1cccc2CCOc12                                                
A1EFD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)CO)OCC2"                                          
A1EFD SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)CO)OCC2"                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1EFD 
_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        2,3-dihydro-1-benzofuran-7-ylmethanol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EFD "Create component" 2024-11-08 PDBC 
A1EFD "Initial release"  2025-08-27 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EFD 
_pdbx_chem_comp_synonyms.name         "151155-53-2 " 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
