data_A1BDX
# 
_chem_comp.id                                    A1BDX 
_chem_comp.name                                  "(1-benzofuran-5-yl)methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H8 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-18 
_chem_comp.pdbx_modified_date                    2024-11-22 
_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                        148.159 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BDX 
_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        9E0C 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BDX C02 C1 C 0 1 N N N N N N -39.302 53.194 76.061 -2.882 -0.277 -0.496 C02 A1BDX 1  
A1BDX C03 C2 C 0 1 Y N N N N N -39.791 54.459 76.794 -1.423 0.050  -0.306 C03 A1BDX 2  
A1BDX C04 C3 C 0 1 Y N N N N N -40.932 55.097 76.335 -1.027 1.371  -0.160 C04 A1BDX 3  
A1BDX C05 C4 C 0 1 Y N N N N N -41.421 56.269 76.986 0.303  1.692  0.014  C05 A1BDX 4  
A1BDX C06 C5 C 0 1 Y N N N N N -40.715 56.806 78.142 1.258  0.683  0.044  C06 A1BDX 5  
A1BDX C08 C6 C 0 1 Y N N N N N -40.091 58.004 79.866 3.080  -0.576 0.152  C08 A1BDX 6  
A1BDX C09 C7 C 0 1 Y N N N N N -39.185 56.978 79.724 2.080  -1.449 -0.027 C09 A1BDX 7  
A1BDX C10 C8 C 0 1 Y N N N N N -39.592 56.185 78.610 0.850  -0.653 -0.104 C10 A1BDX 8  
A1BDX C11 C9 C 0 1 Y N N N N N -39.091 54.981 77.940 -0.500 -0.958 -0.274 C11 A1BDX 9  
A1BDX O01 O1 O 0 1 N N N N N N -37.863 53.209 76.072 -3.495 -0.477 0.780  O01 A1BDX 10 
A1BDX O07 O2 O 0 1 Y N N N N N -40.987 57.873 78.914 2.598  0.678  0.194  O07 A1BDX 11 
A1BDX H1  H1 H 0 1 N N N N N N -39.669 53.197 75.024 -3.376 0.547  -1.010 H1  A1BDX 12 
A1BDX H2  H2 H 0 1 N N N N N N -39.671 52.296 76.578 -2.977 -1.186 -1.090 H2  A1BDX 13 
A1BDX H3  H3 H 0 1 N N N N N N -41.456 54.704 75.477 -1.767 2.157  -0.183 H3  A1BDX 14 
A1BDX H4  H4 H 0 1 N N N N N N -42.313 56.757 76.622 0.601  2.724  0.126  H4  A1BDX 15 
A1BDX H5  H5 H 0 1 N N N N N N -40.069 58.775 80.621 4.123  -0.840 0.249  H5  A1BDX 16 
A1BDX H6  H6 H 0 1 N N N N N N -38.319 56.804 80.346 2.163  -2.524 -0.101 H6  A1BDX 17 
A1BDX H7  H7 H 0 1 N N N N N N -38.202 54.488 78.304 -0.814 -1.985 -0.384 H7  A1BDX 18 
A1BDX H8  H8 H 0 1 N N N N N N -37.534 52.438 75.625 -4.437 -0.692 0.734  H8  A1BDX 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 
A1BDX C02 O01 SING N N 1  
A1BDX C02 C03 SING N N 2  
A1BDX C04 C03 SING Y N 3  
A1BDX C04 C05 DOUB Y N 4  
A1BDX C03 C11 DOUB Y N 5  
A1BDX C05 C06 SING Y N 6  
A1BDX C11 C10 SING Y N 7  
A1BDX C06 C10 DOUB Y N 8  
A1BDX C06 O07 SING Y N 9  
A1BDX C10 C09 SING Y N 10 
A1BDX O07 C08 SING Y N 11 
A1BDX C09 C08 DOUB Y N 12 
A1BDX C02 H1  SING N N 13 
A1BDX C02 H2  SING N N 14 
A1BDX C04 H3  SING N N 15 
A1BDX C05 H4  SING N N 16 
A1BDX C08 H5  SING N N 17 
A1BDX C09 H6  SING N N 18 
A1BDX C11 H7  SING N N 19 
A1BDX O01 H8  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 
A1BDX SMILES           ACDLabs              14.52   OCc1cc2ccoc2cc1                                             
A1BDX InChI            InChI                1.06    "InChI=1S/C9H8O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,10H,6H2" 
A1BDX InChIKey         InChI                1.06    XSLXZYDPOMAXTM-UHFFFAOYSA-N                                 
A1BDX SMILES_CANONICAL CACTVS               3.385   OCc1ccc2occc2c1                                             
A1BDX SMILES           CACTVS               3.385   OCc1ccc2occc2c1                                             
A1BDX SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cco2)cc1CO"                                         
A1BDX SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cco2)cc1CO"                                         
# 
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 
A1BDX "SYSTEMATIC NAME" ACDLabs              14.52   "(1-benzofuran-5-yl)methanol" 
A1BDX "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 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 
A1BDX "Create component" 2024-10-18 RCSB 
A1BDX "Initial release"  2024-11-27 RCSB 
# 
