data_A1BDD
# 
_chem_comp.id                                    A1BDD 
_chem_comp.name                                  "(4-methoxyphenyl)methanol" 
_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                     2024-10-14 
_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                     A1BDD 
_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        9DL8 
_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 
A1BDD C01 C1  C 0 1 N N N N N N -37.712 53.687 75.951 3.525  0.739  0.180  C01 A1BDD 1  
A1BDD C03 C2  C 0 1 Y N N N N N -39.500 55.051 76.661 1.397  -0.308 0.011  C03 A1BDD 2  
A1BDD C04 C3  C 0 1 Y N N N N N -38.747 55.497 77.740 0.573  -1.424 -0.007 C04 A1BDD 3  
A1BDD C05 C4  C 0 1 Y N N N N N -39.162 56.591 78.486 -0.791 -1.272 -0.165 C05 A1BDD 4  
A1BDD C06 C5  C 0 1 Y N N N N N -40.337 57.240 78.149 -1.335 -0.009 -0.307 C06 A1BDD 5  
A1BDD C07 C6  C 0 1 N N N N N N -40.829 58.440 78.958 -2.823 0.154  -0.479 C07 A1BDD 6  
A1BDD C09 C7  C 0 1 Y N N N N N -41.091 56.789 77.078 -0.516 1.105  -0.290 C09 A1BDD 7  
A1BDD C10 C8  C 0 1 Y N N N N N -40.676 55.697 76.336 0.849  0.959  -0.131 C10 A1BDD 8  
A1BDD O02 O1  O 0 1 N N N N N N -39.087 53.949 75.898 2.738  -0.454 0.172  O02 A1BDD 9  
A1BDD O08 O2  O 0 1 N N N N N N -39.756 59.069 79.589 -3.439 0.293  0.803  O08 A1BDD 10 
A1BDD H1  H1  H 0 1 N N N N N N -37.481 52.811 75.327 3.400  1.263  -0.767 H1  A1BDD 11 
A1BDD H2  H2  H 0 1 N N N N N N -37.158 54.560 75.577 3.200  1.383  0.998  H2  A1BDD 12 
A1BDD H3  H3  H 0 1 N N N N N N -37.417 53.484 76.991 4.575  0.481  0.316  H3  A1BDD 13 
A1BDD H4  H4  H 0 1 N N N N N N -37.831 54.988 78.000 0.998  -2.411 0.104  H4  A1BDD 14 
A1BDD H5  H5  H 0 1 N N N N N N -38.572 56.934 79.324 -1.432 -2.140 -0.179 H5  A1BDD 15 
A1BDD H6  H6  H 0 1 N N N N N N -41.323 59.155 78.284 -3.024 1.043  -1.077 H6  A1BDD 16 
A1BDD H7  H7  H 0 1 N N N N N N -41.546 58.096 79.718 -3.228 -0.723 -0.984 H7  A1BDD 17 
A1BDD H8  H8  H 0 1 N N N N N N -42.010 57.294 76.820 -0.943 2.091  -0.401 H8  A1BDD 18 
A1BDD H9  H9  H 0 1 N N N N N N -41.271 55.351 75.504 1.488  1.829  -0.118 H9  A1BDD 19 
A1BDD H10 H10 H 0 1 N N N N N N -40.073 59.812 80.088 -4.399 0.402  0.769  H10 A1BDD 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 
A1BDD O02 C01 SING N N 1  
A1BDD O02 C03 SING N N 2  
A1BDD C10 C03 DOUB Y N 3  
A1BDD C10 C09 SING Y N 4  
A1BDD C03 C04 SING Y N 5  
A1BDD C09 C06 DOUB Y N 6  
A1BDD C04 C05 DOUB Y N 7  
A1BDD C06 C05 SING Y N 8  
A1BDD C06 C07 SING N N 9  
A1BDD C07 O08 SING N N 10 
A1BDD C01 H1  SING N N 11 
A1BDD C01 H2  SING N N 12 
A1BDD C01 H3  SING N N 13 
A1BDD C04 H4  SING N N 14 
A1BDD C05 H5  SING N N 15 
A1BDD C07 H6  SING N N 16 
A1BDD C07 H7  SING N N 17 
A1BDD C09 H8  SING N N 18 
A1BDD C10 H9  SING N N 19 
A1BDD 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 
A1BDD SMILES           ACDLabs              14.52   "COc1ccc(CO)cc1"                                           
A1BDD InChI            InChI                1.06    "InChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3" 
A1BDD InChIKey         InChI                1.06    MSHFRERJPWKJFX-UHFFFAOYSA-N                                
A1BDD SMILES_CANONICAL CACTVS               3.385   "COc1ccc(CO)cc1"                                           
A1BDD SMILES           CACTVS               3.385   "COc1ccc(CO)cc1"                                           
A1BDD SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(cc1)CO"                                           
A1BDD SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(cc1)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 
A1BDD "SYSTEMATIC NAME" ACDLabs              14.52   "(4-methoxyphenyl)methanol" 
A1BDD "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(4-methoxyphenyl)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 
A1BDD "Create component" 2024-10-14 RCSB 
A1BDD "Initial release"  2024-11-27 RCSB 
# 
