data_W5B
# 
_chem_comp.id                                    W5B 
_chem_comp.name                                  3-phenylphenol 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H10 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-25 
_chem_comp.pdbx_modified_date                    2025-01-10 
_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                        170.207 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W5B 
_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        8QM4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
W5B C2  C1  C 0 1 Y N N N N N 18.241 -4.353  9.362  -2.609 0.594  -0.016 C2  W5B 1  
W5B C3  C2  C 0 1 Y N N N N N 19.150 -4.963  10.189 -3.112 -0.700 -0.007 C3  W5B 2  
W5B C5  C3  C 0 1 Y N N N N N 18.104 -7.055  9.808  -0.885 -1.579 0.004  C5  W5B 3  
W5B C6  C4  C 0 1 Y N N N N N 17.136 -6.462  9.021  -0.372 -0.283 -0.005 C6  W5B 4  
W5B C7  C5  C 0 1 Y N N N N N 17.212 -5.087  8.801  -1.240 0.805  -0.015 C7  W5B 5  
W5B C8  C6  C 0 1 Y N N N N N 16.050 -7.276  8.422  1.096  -0.064 -0.004 C8  W5B 6  
W5B C10 C7  C 0 1 Y N N N N N 13.730 -7.566  7.887  3.330  -0.943 0.009  C10 W5B 7  
W5B C11 C8  C 0 1 Y N N N N N 14.012 -8.774  7.296  3.834  0.345  0.001  C11 W5B 8  
W5B C12 C9  C 0 1 Y N N N N N 15.306 -9.242  7.268  2.975  1.429  0.000  C12 W5B 9  
W5B C13 C10 C 0 1 Y N N N N N 16.318 -8.502  7.828  1.609  1.231  -0.007 C13 W5B 10 
W5B O1  O1  O 0 1 N N N N N N 18.298 -3.022  9.188  -3.460 1.653  -0.032 O1  W5B 11 
W5B C4  C11 C 0 1 Y N N N N N 19.095 -6.318  10.378 -2.250 -1.781 0.003  C4  W5B 12 
W5B C9  C12 C 0 1 Y N N N N N 14.737 -6.831  8.452  1.966  -1.153 0.007  C9  W5B 13 
W5B H15 H1  H 0 1 N N N N N N 19.906 -4.376  10.689 -4.180 -0.863 -0.008 H15 W5B 14 
W5B H17 H2  H 0 1 N N N N N N 18.073 -8.122  9.974  -0.214 -2.426 0.012  H17 W5B 15 
W5B H18 H3  H 0 1 N N N N N N 16.467 -4.595  8.193  -0.848 1.811  -0.023 H18 W5B 16 
W5B H20 H4  H 0 1 N N N N N N 12.715 -7.197  7.906  4.005  -1.786 0.018  H20 W5B 17 
W5B H21 H5  H 0 1 N N N N N N 13.218 -9.357  6.853  4.902  0.505  0.002  H21 W5B 18 
W5B H22 H6  H 0 1 N N N N N N 15.526 -10.193 6.805  3.374  2.433  -0.007 H22 W5B 19 
W5B H23 H7  H 0 1 N N N N N N 17.331 -8.877  7.806  0.940  2.079  -0.016 H23 W5B 20 
W5B H14 H8  H 0 1 N N N N N N 19.061 -2.676  9.636  -3.712 1.968  0.847  H14 W5B 21 
W5B H16 H9  H 0 1 N N N N N N 19.844 -6.805  10.984 -2.646 -2.786 0.011  H16 W5B 22 
W5B H19 H10 H 0 1 N N N N N N 14.505 -5.890  8.929  1.573  -2.159 0.015  H19 W5B 23 
# 
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 
W5B C12 C11 DOUB Y N 1  
W5B C12 C13 SING Y N 2  
W5B C11 C10 SING Y N 3  
W5B C13 C8  DOUB Y N 4  
W5B C10 C9  DOUB Y N 5  
W5B C8  C9  SING Y N 6  
W5B C8  C6  SING N N 7  
W5B C7  C6  DOUB Y N 8  
W5B C7  C2  SING Y N 9  
W5B C6  C5  SING Y N 10 
W5B O1  C2  SING N N 11 
W5B C2  C3  DOUB Y N 12 
W5B C5  C4  DOUB Y N 13 
W5B C3  C4  SING Y N 14 
W5B C3  H15 SING N N 15 
W5B C5  H17 SING N N 16 
W5B C7  H18 SING N N 17 
W5B C10 H20 SING N N 18 
W5B C11 H21 SING N N 19 
W5B C12 H22 SING N N 20 
W5B C13 H23 SING N N 21 
W5B O1  H14 SING N N 22 
W5B C4  H16 SING N N 23 
W5B C9  H19 SING N N 24 
# 
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 
W5B InChI            InChI                1.06  "InChI=1S/C12H10O/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,13H" 
W5B InChIKey         InChI                1.06  UBXYXCRCOKCZIT-UHFFFAOYSA-N                                      
W5B SMILES_CANONICAL CACTVS               3.385 "Oc1cccc(c1)c2ccccc2"                                            
W5B SMILES           CACTVS               3.385 "Oc1cccc(c1)c2ccccc2"                                            
W5B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2cccc(c2)O"                                          
W5B SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2cccc(c2)O"                                          
# 
_pdbx_chem_comp_identifier.comp_id           W5B 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        3-phenylphenol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
W5B "Create component" 2023-09-25 PDBE 
W5B "Initial release"  2025-01-15 RCSB 
# 
