data_A1BDW
# 
_chem_comp.id                                    A1BDW 
_chem_comp.name                                  "(1,4-phenylene)dimethanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-18 
_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                        138.164 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BDW 
_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        9E0A 
_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 
A1BDW C10 C1  C 0 1 Y N N N N N -4.225 18.538 108.356 0.691  1.197  -0.318 C10 A1BDW 1  
A1BDW C02 C2  C 0 1 N N N N N N -3.059 19.314 106.231 2.889  -0.000 -0.318 C02 A1BDW 2  
A1BDW C03 C3  C 0 1 Y N N N N N -4.122 19.447 107.312 1.382  -0.000 -0.318 C03 A1BDW 3  
A1BDW C04 C4  C 0 1 Y N N N N N -4.983 20.522 107.229 0.691  -1.197 -0.317 C04 A1BDW 4  
A1BDW C05 C5  C 0 1 Y N N N N N -5.966 20.697 108.177 -0.691 -1.197 -0.317 C05 A1BDW 5  
A1BDW C06 C6  C 0 1 Y N N N N N -6.080 19.798 109.217 -1.382 0.000  -0.317 C06 A1BDW 6  
A1BDW C07 C7  C 0 1 N N N N N N -7.176 20.026 110.251 -2.889 0.000  -0.318 C07 A1BDW 7  
A1BDW C09 C8  C 0 1 Y N N N N N -5.218 18.716 109.305 -0.691 1.197  -0.318 C09 A1BDW 8  
A1BDW O01 O1  O 0 1 N N N N N N -2.583 18.002 106.183 3.366  -0.000 1.029  O01 A1BDW 9  
A1BDW O08 O2  O 0 1 N N N N N N -7.387 21.410 110.330 -3.366 -0.000 1.029  O08 A1BDW 10 
A1BDW H1  H1  H 0 1 N N N N N N -3.541 17.705 108.427 1.231  2.132  -0.313 H1  A1BDW 11 
A1BDW H2  H2  H 0 1 N N N N N N -2.225 19.995 106.455 3.253  -0.890 -0.832 H2  A1BDW 12 
A1BDW H3  H3  H 0 1 N N N N N N -3.496 19.578 105.257 3.253  0.890  -0.832 H3  A1BDW 13 
A1BDW H4  H4  H 0 1 N N N N N N -4.886 21.228 106.418 1.231  -2.132 -0.317 H4  A1BDW 14 
A1BDW H5  H5  H 0 1 N N N N N N -6.645 21.534 108.107 -1.231 -2.132 -0.318 H5  A1BDW 15 
A1BDW H6  H6  H 0 1 N N N N N N -8.101 19.521 109.938 -3.252 0.890  -0.832 H6  A1BDW 16 
A1BDW H7  H7  H 0 1 N N N N N N -6.859 19.636 111.229 -3.253 -0.890 -0.832 H7  A1BDW 17 
A1BDW H8  H8  H 0 1 N N N N N N -5.321 18.010 110.116 -1.231 2.132  -0.313 H8  A1BDW 18 
A1BDW H9  H9  H 0 1 N N N N N N -1.921 17.930 105.506 4.330  -0.000 1.106  H9  A1BDW 19 
A1BDW H10 H10 H 0 1 N N N N N N -8.067 21.591 110.968 -4.330 -0.000 1.105  H10 A1BDW 20 
# 
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 
A1BDW O01 C02 SING N N 1  
A1BDW C02 C03 SING N N 2  
A1BDW C04 C03 DOUB Y N 3  
A1BDW C04 C05 SING Y N 4  
A1BDW C03 C10 SING Y N 5  
A1BDW C05 C06 DOUB Y N 6  
A1BDW C10 C09 DOUB Y N 7  
A1BDW C06 C09 SING Y N 8  
A1BDW C06 C07 SING N N 9  
A1BDW C07 O08 SING N N 10 
A1BDW C10 H1  SING N N 11 
A1BDW C02 H2  SING N N 12 
A1BDW C02 H3  SING N N 13 
A1BDW C04 H4  SING N N 14 
A1BDW C05 H5  SING N N 15 
A1BDW C07 H6  SING N N 16 
A1BDW C07 H7  SING N N 17 
A1BDW C09 H8  SING N N 18 
A1BDW O01 H9  SING N N 19 
A1BDW O08 H10 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 
A1BDW SMILES           ACDLabs              14.52   "OCc1ccc(CO)cc1"                                            
A1BDW InChI            InChI                1.06    "InChI=1S/C8H10O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2" 
A1BDW InChIKey         InChI                1.06    BWVAOONFBYYRHY-UHFFFAOYSA-N                                 
A1BDW SMILES_CANONICAL CACTVS               3.385   "OCc1ccc(CO)cc1"                                            
A1BDW SMILES           CACTVS               3.385   "OCc1ccc(CO)cc1"                                            
A1BDW SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1CO)CO"                                            
A1BDW SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1CO)CO"                                            
# 
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 
A1BDW "SYSTEMATIC NAME" ACDLabs              14.52   "(1,4-phenylene)dimethanol"         
A1BDW "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[4-(hydroxymethyl)phenyl]methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BDW "Create component" 2024-10-18 RCSB 
A1BDW "Initial release"  2024-11-27 RCSB 
# 
