data_A1AYI
# 
_chem_comp.id                                    A1AYI 
_chem_comp.name                                  "(2-phenoxyphenyl)methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H12 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-11 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        200.233 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AYI 
_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        7HAZ 
_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 
A1AYI O2   O1  O 0 1 N N N N N N -0.530 -9.071  -23.889 -0.222 -0.929 0.017  O2   A1AYI 1  
A1AYI O1   O2  O 0 1 N N N N N N -3.766 -10.763 -24.711 3.926  -1.719 -0.228 O1   A1AYI 2  
A1AYI C1   C1  C 0 1 N N N N N N -2.918 -10.658 -23.577 2.499  -1.668 -0.161 C1   A1AYI 3  
A1AYI C10  C2  C 0 1 Y N N N N N -1.370 -8.259  -27.351 -3.381 0.428  -1.173 C10  A1AYI 4  
A1AYI C11  C3  C 0 1 Y N N N N N -1.532 -6.895  -27.267 -4.208 0.126  -0.107 C11  A1AYI 5  
A1AYI C12  C4  C 0 1 Y N N N N N -1.361 -6.261  -26.059 -3.702 -0.527 1.001  C12  A1AYI 6  
A1AYI C13  C5  C 0 1 Y N N N N N -1.024 -6.983  -24.925 -2.367 -0.880 1.046  C13  A1AYI 7  
A1AYI C2   C6  C 0 1 Y N N N N N -1.557 -11.262 -23.819 2.054  -0.237 -0.003 C2   A1AYI 8  
A1AYI C3   C7  C 0 1 Y N N N N N -1.401 -12.646 -23.883 2.991  0.776  0.055  C3   A1AYI 9  
A1AYI C4   C8  C 0 1 Y N N N N N -0.158 -13.216 -24.094 2.584  2.089  0.200  C4   A1AYI 10 
A1AYI C5   C9  C 0 1 Y N N N N N 0.947  -12.410 -24.233 1.238  2.392  0.288  C5   A1AYI 11 
A1AYI C6   C10 C 0 1 Y N N N N N 0.826  -11.034 -24.169 0.296  1.383  0.230  C6   A1AYI 12 
A1AYI C7   C11 C 0 1 Y N N N N N -0.412 -10.464 -23.962 0.702  0.065  0.079  C7   A1AYI 13 
A1AYI C8   C12 C 0 1 Y N N N N N -0.865 -8.346  -25.029 -1.534 -0.578 -0.023 C8   A1AYI 14 
A1AYI C9   C13 C 0 1 Y N N N N N -1.033 -8.999  -26.229 -2.047 0.073  -1.136 C9   A1AYI 15 
A1AYI HO1  H1  H 0 1 N N N N N N -4.609 -10.371 -24.514 4.283  -2.611 -0.330 HO1  A1AYI 16 
A1AYI H13  H2  H 0 1 N N N N N N -2.793 -9.594  -23.327 2.078  -2.080 -1.078 H13  A1AYI 17 
A1AYI H12  H3  H 0 1 N N N N N N -3.391 -11.180 -22.732 2.154  -2.252 0.692  H12  A1AYI 18 
A1AYI H10  H4  H 0 1 N N N N N N -1.507 -8.757  -28.300 -3.779 0.939  -2.037 H10  A1AYI 19 
A1AYI H11  H5  H 0 1 N N N N N N -1.792 -6.325  -28.146 -5.252 0.401  -0.140 H11  A1AYI 20 
A1AYI H121 H6  H 0 0 N N N N N N -1.490 -5.191  -25.993 -4.350 -0.761 1.832  H121 A1AYI 21 
A1AYI H131 H7  H 0 0 N N N N N N -0.889 -6.485  -23.976 -1.972 -1.390 1.912  H131 A1AYI 22 
A1AYI H3   H8  H 0 1 N N N N N N -2.265 -13.284 -23.766 4.044  0.542  -0.014 H3   A1AYI 23 
A1AYI H4   H9  H 0 1 N N N N N N -0.056 -14.290 -24.149 3.318  2.880  0.245  H4   A1AYI 24 
A1AYI H5   H10 H 0 1 N N N N N N 1.918  -12.855 -24.394 0.922  3.419  0.403  H5   A1AYI 25 
A1AYI H6   H11 H 0 1 N N N N N N 1.699  -10.408 -24.281 -0.755 1.620  0.300  H6   A1AYI 26 
A1AYI H9   H12 H 0 1 N N N N N N -0.904 -10.069 -26.295 -1.403 0.301  -1.972 H9   A1AYI 27 
# 
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 
A1AYI O1  C1   SING N N 1  
A1AYI C1  C2   SING N N 2  
A1AYI C2  C3   DOUB Y N 3  
A1AYI C2  C7   SING Y N 4  
A1AYI C3  C4   SING Y N 5  
A1AYI C4  C5   DOUB Y N 6  
A1AYI C5  C6   SING Y N 7  
A1AYI C6  C7   DOUB Y N 8  
A1AYI C7  O2   SING N N 9  
A1AYI O2  C8   SING N N 10 
A1AYI C8  C9   DOUB Y N 11 
A1AYI C8  C13  SING Y N 12 
A1AYI C9  C10  SING Y N 13 
A1AYI C10 C11  DOUB Y N 14 
A1AYI C11 C12  SING Y N 15 
A1AYI C12 C13  DOUB Y N 16 
A1AYI O1  HO1  SING N N 17 
A1AYI C1  H13  SING N N 18 
A1AYI C1  H12  SING N N 19 
A1AYI C10 H10  SING N N 20 
A1AYI C11 H11  SING N N 21 
A1AYI C12 H121 SING N N 22 
A1AYI C13 H131 SING N N 23 
A1AYI C3  H3   SING N N 24 
A1AYI C4  H4   SING N N 25 
A1AYI C5  H5   SING N N 26 
A1AYI C6  H6   SING N N 27 
A1AYI C9  H9   SING N N 28 
# 
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 
A1AYI SMILES           ACDLabs              12.01 OCc1ccccc1Oc1ccccc1                                                          
A1AYI InChI            InChI                1.06  "InChI=1S/C13H12O2/c14-10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h1-9,14H,10H2" 
A1AYI InChIKey         InChI                1.06  VMZBMTWFHYYOIN-UHFFFAOYSA-N                                                  
A1AYI SMILES_CANONICAL CACTVS               3.385 OCc1ccccc1Oc2ccccc2                                                          
A1AYI SMILES           CACTVS               3.385 OCc1ccccc1Oc2ccccc2                                                          
A1AYI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Oc2ccccc2CO"                                                      
A1AYI SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Oc2ccccc2CO"                                                      
# 
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 
A1AYI "SYSTEMATIC NAME" ACDLabs              12.01 "(2-phenoxyphenyl)methanol" 
A1AYI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2-phenoxyphenyl)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 
A1AYI "Create component" 2024-07-11 RCSB 
A1AYI "Initial release"  2025-03-26 RCSB 
# 
