data_1OH
#

_chem_comp.id                                   1OH
_chem_comp.name                                 "4-(1-methyl-1-phenylethyl)phenol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H16 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "2-(4'-Hydroxyphenyl)-2-phenylpropane; 4-alpha-Cumylphenol"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2007-10-11
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       212.287
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    1OH
_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       2ZAS
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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.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
1OH  O2   O2   O  0  1  N  N  N  16.567  23.448  42.329  -4.482  -1.269  -0.154  O2   1OH   1  
1OH  C13  C13  C  0  1  Y  N  N  16.275  24.752  42.049  -3.270  -0.654  -0.119  C13  1OH   2  
1OH  C14  C14  C  0  1  Y  N  N  15.142  25.358  42.592  -2.326  -0.925  -1.099  C14  1OH   3  
1OH  C15  C15  C  0  1  Y  N  N  14.856  26.692  42.285  -1.095  -0.299  -1.062  C15  1OH   4  
1OH  C12  C12  C  0  1  Y  N  N  17.122  25.478  41.210  -2.977   0.250   0.891  C12  1OH   5  
1OH  C11  C11  C  0  1  Y  N  N  16.841  26.804  40.915  -1.745   0.873   0.924  C11  1OH   6  
1OH  C4   C4   C  0  1  Y  N  N  15.702  27.427  41.447  -0.804   0.597  -0.050  C4   1OH   7  
1OH  C2   C2   C  0  1  N  N  N  15.416  28.874  41.115   0.540   1.278  -0.012  C2   1OH   8  
1OH  C5   C5   C  0  1  N  N  N  16.464  29.757  41.783   0.721   2.120  -1.277  C5   1OH   9  
1OH  C3   C3   C  0  1  N  N  N  14.062  29.326  41.650   0.618   2.184   1.218  C3   1OH  10  
1OH  C1   C1   C  0  1  Y  N  N  15.448  29.021  39.610   1.629   0.238   0.059  C1   1OH  11  
1OH  C6   C6   C  0  1  Y  N  N  16.627  29.376  38.942   2.650   0.242  -0.873  C6   1OH  12  
1OH  C7   C7   C  0  1  Y  N  N  16.647  29.493  37.552   3.648  -0.712  -0.808  C7   1OH  13  
1OH  C8   C8   C  0  1  Y  N  N  15.489  29.254  36.819   3.625  -1.670   0.189  C8   1OH  14  
1OH  C9   C9   C  0  1  Y  N  N  14.314  28.895  37.477   2.604  -1.673   1.121  C9   1OH  15  
1OH  C10  C10  C  0  1  Y  N  N  14.296  28.770  38.864   1.609  -0.716   1.059  C10  1OH  16  
1OH  H2   H2   H  0  1  N  N  N  16.635  22.957  41.518  -4.511  -2.107   0.329  H2   1OH  17  
1OH  H14  H14  H  0  1  N  N  N  14.489  24.800  43.246  -2.552  -1.626  -1.889  H14  1OH  18  
1OH  H15  H15  H  0  1  N  N  N  13.974  27.159  42.698  -0.359  -0.511  -1.824  H15  1OH  19  
1OH  H12  H12  H  0  1  N  N  N  17.998  25.006  40.790  -3.713   0.466   1.652  H12  1OH  20  
1OH  H11  H11  H  0  1  N  N  N  17.504  27.361  40.270  -1.517   1.577   1.710  H11  1OH  21  
1OH  H51  H51  H  0  1  N  N  N  17.274  29.970  41.070  -0.066   2.872  -1.329  H51  1OH  22  
1OH  H52  H52  H  0  1  N  N  N  15.999  30.701  42.101   1.693   2.612  -1.250  H52  1OH  23  
1OH  H53  H53  H  0  1  N  N  N  16.876  29.237  42.660   0.665   1.475  -2.154  H53  1OH  24  
1OH  H31  H31  H  0  1  N  N  N  14.117  29.435  42.743   0.489   1.584   2.119  H31  1OH  25  
1OH  H32  H32  H  0  1  N  N  N  13.794  30.292  41.198   1.590   2.676   1.246  H32  1OH  26  
1OH  H33  H33  H  0  1  N  N  N  13.298  28.577  41.394  -0.169   2.935   1.167  H33  1OH  27  
1OH  H6   H6   H  0  1  N  N  N  17.528  29.561  39.508   2.668   0.990  -1.651  H6   1OH  28  
1OH  H7   H7   H  0  1  N  N  N  17.560  29.769  37.046   4.446  -0.710  -1.536  H7   1OH  29  
1OH  H8   H8   H  0  1  N  N  N  15.500  29.346  35.743   4.402  -2.418   0.237  H8   1OH  30  
1OH  H9   H9   H  0  1  N  N  N  13.414  28.713  36.909   2.586  -2.421   1.900  H9   1OH  31  
1OH  H10  H10  H  0  1  N  N  N  13.385  28.477  39.365   0.811  -0.718   1.787  H10  1OH  32  
#   #
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
1OH  C8   C9   DOUB  Y  N   1  
1OH  C8   C7   SING  Y  N   2  
1OH  C9   C10  SING  Y  N   3  
1OH  C7   C6   DOUB  Y  N   4  
1OH  C10  C1   DOUB  Y  N   5  
1OH  C6   C1   SING  Y  N   6  
1OH  C1   C2   SING  N  N   7  
1OH  C11  C12  DOUB  Y  N   8  
1OH  C11  C4   SING  Y  N   9  
1OH  C2   C4   SING  N  N  10  
1OH  C2   C3   SING  N  N  11  
1OH  C2   C5   SING  N  N  12  
1OH  C12  C13  SING  Y  N  13  
1OH  C4   C15  DOUB  Y  N  14  
1OH  C13  O2   SING  N  N  15  
1OH  C13  C14  DOUB  Y  N  16  
1OH  C15  C14  SING  Y  N  17  
1OH  O2   H2   SING  N  N  18  
1OH  C14  H14  SING  N  N  19  
1OH  C15  H15  SING  N  N  20  
1OH  C12  H12  SING  N  N  21  
1OH  C11  H11  SING  N  N  22  
1OH  C5   H51  SING  N  N  23  
1OH  C5   H52  SING  N  N  24  
1OH  C5   H53  SING  N  N  25  
1OH  C3   H31  SING  N  N  26  
1OH  C3   H32  SING  N  N  27  
1OH  C3   H33  SING  N  N  28  
1OH  C6   H6   SING  N  N  29  
1OH  C7   H7   SING  N  N  30  
1OH  C8   H8   SING  N  N  31  
1OH  C9   H9   SING  N  N  32  
1OH  C10  H10  SING  N  N  33  
#   #
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
1OH  SMILES            ACDLabs               10.04  "Oc1ccc(cc1)C(c2ccccc2)(C)C"  
1OH  SMILES_CANONICAL  CACTVS                3.341  "CC(C)(c1ccccc1)c2ccc(O)cc2"  
1OH  SMILES            CACTVS                3.341  "CC(C)(c1ccccc1)c2ccc(O)cc2"  
1OH  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CC(C)(c1ccccc1)c2ccc(cc2)O"  
1OH  SMILES            "OpenEye OEToolkits"  1.5.0  "CC(C)(c1ccccc1)c2ccc(cc2)O"  
1OH  InChI             InChI                 1.03   "InChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3"  
1OH  InChIKey          InChI                 1.03   QBDSZLJBMIMQRS-UHFFFAOYSA-N  
#   #
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
1OH  "SYSTEMATIC NAME"  ACDLabs               10.04  "4-(1-methyl-1-phenylethyl)phenol"  
1OH  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "4-(2-phenylpropan-2-yl)phenol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
1OH  "Create component"      2007-10-11  PDBJ  
1OH  "Modify aromatic_flag"  2011-06-04  RCSB  
1OH  "Modify descriptor"     2011-06-04  RCSB  
1OH  "Modify synonyms"       2021-03-13  RCSB  
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  1OH  "2-(4'-Hydroxyphenyl)-2-phenylpropane"  PDB  ?  
2  1OH  4-alpha-Cumylphenol                     PDB  ?  
##
