data_A1BDV
# 
_chem_comp.id                                    A1BDV 
_chem_comp.name                                  "(2H-1,3-benzodioxol-5-yl)methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "piperonyl alcohol" 
_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                        152.147 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BDV 
_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        9E0D 
_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 
A1BDV C02 C1 C 0 1 N N N N N N -39.219 53.273 75.963 2.934  -0.269 0.467  C02 A1BDV 1  
A1BDV C03 C2 C 0 1 Y N N N N N -39.677 54.549 76.665 1.476  0.076  0.306  C03 A1BDV 2  
A1BDV C04 C3 C 0 1 Y N N N N N -40.796 55.226 76.187 1.095  1.393  0.131  C04 A1BDV 3  
A1BDV C05 C4 C 0 1 Y N N N N N -41.230 56.385 76.813 -0.242 1.715  -0.017 C05 A1BDV 4  
A1BDV C06 C5 C 0 1 Y N N N N N -40.537 56.884 77.941 -1.202 0.717  0.009  C06 A1BDV 5  
A1BDV C08 C6 C 0 1 N N N N N N -39.906 57.933 79.841 -2.968 -0.582 -0.417 C08 A1BDV 6  
A1BDV C10 C7 C 0 1 Y N N N N N -39.441 56.224 78.416 -0.817 -0.610 0.184  C10 A1BDV 7  
A1BDV C11 C8 C 0 1 Y N N N N N -38.998 55.034 77.778 0.524  -0.926 0.327  C11 A1BDV 8  
A1BDV O01 O1 O 0 1 N N N N N N -37.829 53.360 75.815 3.510  -0.515 -0.818 O01 A1BDV 9  
A1BDV O07 O2 O 0 1 N N N N N N -40.772 58.023 78.747 -2.561 0.765  -0.111 O07 A1BDV 10 
A1BDV O09 O3 O 0 1 N N N N N N -38.955 56.944 79.539 -1.935 -1.393 0.174  O09 A1BDV 11 
A1BDV H1  H1 H 0 1 N N N N N N -39.699 53.192 74.977 3.454  0.562  0.944  H1  A1BDV 12 
A1BDV H2  H2 H 0 1 N N N N N N -39.479 52.394 76.571 3.030  -1.161 1.085  H2  A1BDV 13 
A1BDV H3  H3 H 0 1 N N N N N N -41.327 54.847 75.326 1.842  2.173  0.111  H3  A1BDV 14 
A1BDV H4  H4 H 0 1 N N N N N N -42.098 56.907 76.439 -0.537 2.745  -0.152 H4  A1BDV 15 
A1BDV H5  H5 H 0 1 N N N N N N -39.406 58.899 80.006 -3.934 -0.802 0.036  H5  A1BDV 16 
A1BDV H6  H6 H 0 1 N N N N N N -40.468 57.652 80.744 -3.007 -0.734 -1.496 H6  A1BDV 17 
A1BDV H7  H7 H 0 1 N N N N N N -38.135 54.507 78.157 0.825  -1.954 0.458  H7  A1BDV 18 
A1BDV H8  H8 H 0 1 N N N N N N -37.507 52.579 75.380 4.450  -0.744 -0.790 H8  A1BDV 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 
A1BDV O01 C02 SING N N 1  
A1BDV C02 C03 SING N N 2  
A1BDV C04 C03 DOUB Y N 3  
A1BDV C04 C05 SING Y N 4  
A1BDV C03 C11 SING Y N 5  
A1BDV C05 C06 DOUB Y N 6  
A1BDV C11 C10 DOUB Y N 7  
A1BDV C06 C10 SING Y N 8  
A1BDV C06 O07 SING N N 9  
A1BDV C10 O09 SING N N 10 
A1BDV O07 C08 SING N N 11 
A1BDV O09 C08 SING N N 12 
A1BDV C02 H1  SING N N 13 
A1BDV C02 H2  SING N N 14 
A1BDV C04 H3  SING N N 15 
A1BDV C05 H4  SING N N 16 
A1BDV C08 H5  SING N N 17 
A1BDV C08 H6  SING N N 18 
A1BDV C11 H7  SING N N 19 
A1BDV 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 
A1BDV SMILES           ACDLabs              14.52   OCc1ccc2OCOc2c1                                              
A1BDV InChI            InChI                1.06    "InChI=1S/C8H8O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3,9H,4-5H2" 
A1BDV InChIKey         InChI                1.06    BHUIUXNAPJIDOG-UHFFFAOYSA-N                                  
A1BDV SMILES_CANONICAL CACTVS               3.385   OCc1ccc2OCOc2c1                                              
A1BDV SMILES           CACTVS               3.385   OCc1ccc2OCOc2c1                                              
A1BDV SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1CO)OCO2"                                          
A1BDV SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1CO)OCO2"                                          
# 
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 
A1BDV "SYSTEMATIC NAME" ACDLabs              14.52   "(2H-1,3-benzodioxol-5-yl)methanol" 
A1BDV "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 1,3-benzodioxol-5-ylmethanol        
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1BDV 
_pdbx_chem_comp_synonyms.name         "piperonyl alcohol" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BDV "Create component" 2024-10-18 RCSB 
A1BDV "Modify synonyms"  2024-10-19 RCSB 
A1BDV "Initial release"  2024-11-27 RCSB 
# 
