data_A1AQC
# 
_chem_comp.id                                    A1AQC 
_chem_comp.name                                  "(2,3-dihydro-1-benzofuran-5-yl)methanol" 
_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                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-29 
_chem_comp.pdbx_modified_date                    2024-05-24 
_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                     A1AQC 
_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        7H7T 
_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 
A1AQC C4 C1  C 0 1 Y N N N N N 14.640 10.832 11.172 -1.206 -0.677 0.097  C4 A1AQC 1  
A1AQC C5 C2  C 0 1 N N N N N N 15.169 9.422  9.443  -3.170 0.467  -0.117 C5 A1AQC 2  
A1AQC C6 C3  C 0 1 N N N N N N 15.468 8.670  10.737 -2.042 1.505  0.088  C6 A1AQC 3  
A1AQC C7 C4  C 0 1 Y N N N N N 15.169 9.715  11.776 -0.799 0.645  -0.031 C7 A1AQC 4  
A1AQC C8 C5  C 0 1 Y N N N N N 15.315 9.706  13.155 0.527  0.958  -0.228 C8 A1AQC 5  
A1AQC C  C6  C 0 1 N N N N N N 15.147 10.791 15.416 2.924  0.289  -0.524 C  A1AQC 6  
A1AQC O  O1  O 0 1 N N N N N N 16.519 10.698 15.738 3.566  0.461  0.741  O  A1AQC 7  
A1AQC C1 C7  C 0 1 Y N N N N N 14.936 10.799 13.927 1.472  -0.051 -0.308 C1 A1AQC 8  
A1AQC C2 C8  C 0 1 Y N N N N N 14.398 11.910 13.284 1.078  -1.370 -0.189 C2 A1AQC 9  
A1AQC C3 C9  C 0 1 Y N N N N N 14.240 11.936 11.906 -0.250 -1.686 0.017  C3 A1AQC 10 
A1AQC O1 O2  O 0 1 N N N N N N 14.569 10.708 9.803  -2.550 -0.763 0.296  O1 A1AQC 11 
A1AQC H6 H1  H 0 1 N N N N N N 14.468 8.841  8.826  -4.027 0.698  0.515  H6 A1AQC 12 
A1AQC H5 H2  H 0 1 N N N N N N 16.101 9.587  8.882  -3.466 0.421  -1.165 H5 A1AQC 13 
A1AQC H8 H3  H 0 1 N N N N N N 14.814 7.793  10.851 -2.065 2.266  -0.693 H8 A1AQC 14 
A1AQC H7 H4  H 0 1 N N N N N N 16.520 8.351  10.781 -2.107 1.962  1.076  H7 A1AQC 15 
A1AQC H9 H5  H 0 1 N N N N N N 15.731 8.834  13.638 0.830  1.990  -0.322 H9 A1AQC 16 
A1AQC H2 H6  H 0 1 N N N N N N 14.618 9.929  15.849 3.000  1.212  -1.099 H2 A1AQC 17 
A1AQC H1 H7  H 0 1 N N N N N N 14.741 11.721 15.841 3.409  -0.521 -1.070 H1 A1AQC 18 
A1AQC H  H8  H 0 1 N N N N N N 16.624 10.695 16.682 4.505  0.682  0.678  H  A1AQC 19 
A1AQC H3 H9  H 0 1 N N N N N N 14.098 12.767 13.868 1.814  -2.158 -0.254 H3 A1AQC 20 
A1AQC H4 H10 H 0 1 N N N N N N 13.814 12.799 11.416 -0.549 -2.720 0.108  H4 A1AQC 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 
A1AQC C  O  SING N N 1  
A1AQC C1 C  SING N N 2  
A1AQC C1 C2 DOUB Y N 3  
A1AQC C2 C3 SING Y N 4  
A1AQC C3 C4 DOUB Y N 5  
A1AQC C4 O1 SING N N 6  
A1AQC O1 C5 SING N N 7  
A1AQC C5 C6 SING N N 8  
A1AQC C6 C7 SING N N 9  
A1AQC C4 C7 SING Y N 10 
A1AQC C7 C8 DOUB Y N 11 
A1AQC C8 C1 SING Y N 12 
A1AQC C5 H6 SING N N 13 
A1AQC C5 H5 SING N N 14 
A1AQC C6 H8 SING N N 15 
A1AQC C6 H7 SING N N 16 
A1AQC C8 H9 SING N N 17 
A1AQC C  H2 SING N N 18 
A1AQC C  H1 SING N N 19 
A1AQC O  H  SING N N 20 
A1AQC C2 H3 SING N N 21 
A1AQC C3 H4 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 
A1AQC SMILES           ACDLabs              12.01 OCc1cc2CCOc2cc1                                                    
A1AQC InChI            InChI                1.06  "InChI=1S/C9H10O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-2,5,10H,3-4,6H2" 
A1AQC InChIKey         InChI                1.06  XQDNBMXUZGAWSZ-UHFFFAOYSA-N                                        
A1AQC SMILES_CANONICAL CACTVS               3.385 OCc1ccc2OCCc2c1                                                    
A1AQC SMILES           CACTVS               3.385 OCc1ccc2OCCc2c1                                                    
A1AQC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1CO)CCO2"                                                
A1AQC SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1CO)CCO2"                                                
# 
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 
A1AQC "SYSTEMATIC NAME" ACDLabs              12.01 "(2,3-dihydro-1-benzofuran-5-yl)methanol" 
A1AQC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 2,3-dihydro-1-benzofuran-5-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 
A1AQC "Create component" 2024-04-29 RCSB 
A1AQC "Initial release"  2024-05-29 RCSB 
# 
