data_FNJ
#

_chem_comp.id                                   FNJ
_chem_comp.name                                 "4,4'-[(1R,2R)-1-phenylbutane-1,2-diyl]diphenol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H22 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-04-10
_chem_comp.pdbx_modified_date                   2019-03-15
_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                       318.409
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    FNJ
_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       6CZN
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
FNJ  CAQ  C1   C  0  1  Y  N  N  -18.361   5.626  49.801   2.524   0.537  -1.234  CAQ  FNJ   1  
FNJ  CAR  C2   C  0  1  Y  N  N  -19.659   5.138  50.405   3.888   0.401  -1.062  CAR  FNJ   2  
FNJ  CAS  C3   C  0  1  Y  N  N  -19.652   4.089  51.250   4.456   0.625   0.184  CAS  FNJ   3  
FNJ  OAX  O1   O  0  1  N  N  N  -20.856   3.629  51.815   5.797   0.492   0.355  OAX  FNJ   4  
FNJ  CAT  C4   C  0  1  Y  N  N  -18.348   3.403  51.594   3.651   0.986   1.255  CAT  FNJ   5  
FNJ  CAU  C5   C  0  1  Y  N  N  -17.190   3.840  51.058   2.287   1.121   1.078  CAU  FNJ   6  
FNJ  CAP  C6   C  0  1  Y  N  N  -17.199   5.014  50.102   1.725   0.897  -0.165  CAP  FNJ   7  
FNJ  CAI  C7   C  0  1  N  N  R  -15.911   5.528  49.495   0.237   1.046  -0.355  CAI  FNJ   8  
FNJ  CAV  C8   C  0  1  N  N  N  -15.939   7.030  49.334  -0.180   2.477  -0.011  CAV  FNJ   9  
FNJ  CAW  C9   C  0  1  N  N  N  -15.560   7.647  50.657   0.454   3.447  -1.010  CAW  FNJ  10  
FNJ  CAH  C10  C  0  1  N  N  R  -15.392   4.823  48.259  -0.495   0.066   0.565  CAH  FNJ  11  
FNJ  CAE  C11  C  0  1  Y  N  N  -13.898   4.993  48.061  -1.983   0.215   0.375  CAE  FNJ  12  
FNJ  CAD  C12  C  0  1  Y  N  N  -13.062   5.241  49.142  -2.526   0.150  -0.895  CAD  FNJ  13  
FNJ  CAC  C13  C  0  1  Y  N  N  -11.698   5.398  48.947  -3.889   0.287  -1.072  CAC  FNJ  14  
FNJ  CAB  C14  C  0  1  Y  N  N  -11.166   5.303  47.670  -4.713   0.489   0.026  CAB  FNJ  15  
FNJ  OAG  O2   O  0  1  N  N  N   -9.782   5.459  47.468  -6.055   0.623  -0.146  OAG  FNJ  16  
FNJ  CAA  C15  C  0  1  Y  N  N  -11.998   5.054  46.591  -4.166   0.553   1.299  CAA  FNJ  17  
FNJ  CAF  C16  C  0  1  Y  N  N  -13.361   4.899  46.786  -2.802   0.411   1.471  CAF  FNJ  18  
FNJ  CAJ  C17  C  0  1  Y  N  N  -15.777   3.365  48.123  -0.084  -1.344   0.226  CAJ  FNJ  19  
FNJ  CAK  C18  C  0  1  Y  N  N  -16.947   3.021  47.464  -0.157  -1.790  -1.080  CAK  FNJ  20  
FNJ  CAL  C19  C  0  1  Y  N  N  -17.304   1.689  47.334   0.220  -3.083  -1.390  CAL  FNJ  21  
FNJ  CAM  C20  C  0  1  Y  N  N  -16.487   0.700  47.858   0.670  -3.930  -0.394  CAM  FNJ  22  
FNJ  CAN  C21  C  0  1  Y  N  N  -15.314   1.042  48.514   0.744  -3.483   0.912  CAN  FNJ  23  
FNJ  CAO  C22  C  0  1  Y  N  N  -14.958   2.375  48.645   0.371  -2.188   1.221  CAO  FNJ  24  
FNJ  H1   H1   H  0  1  N  N  N  -18.366   6.469  49.126   2.083   0.367  -2.205  H1   FNJ  25  
FNJ  H2   H2   H  0  1  N  N  N  -20.589   5.629  50.159   4.513   0.119  -1.897  H2   FNJ  26  
FNJ  H3   H3   H  0  1  N  N  N  -20.677   2.889  52.383   6.296   1.305   0.201  H3   FNJ  27  
FNJ  H4   H4   H  0  1  N  N  N  -18.344   2.561  52.271   4.090   1.161   2.226  H4   FNJ  28  
FNJ  H5   H5   H  0  1  N  N  N  -16.259   3.354  51.310   1.661   1.402   1.912  H5   FNJ  29  
FNJ  H6   H6   H  0  1  N  N  N  -15.146   5.343  50.264  -0.020   0.831  -1.392  H6   FNJ  30  
FNJ  H7   H7   H  0  1  N  N  N  -15.220   7.336  48.560  -1.266   2.561  -0.063  H7   FNJ  31  
FNJ  H8   H8   H  0  1  N  N  N  -16.949   7.356  49.046   0.156   2.721   0.996  H8   FNJ  32  
FNJ  H9   H9   H  0  1  N  N  N  -15.572   8.743  50.568   0.157   4.467  -0.765  H9   FNJ  33  
FNJ  H10  H10  H  0  1  N  N  N  -16.280   7.334  51.427   1.540   3.363  -0.959  H10  FNJ  34  
FNJ  H11  H11  H  0  1  N  N  N  -14.551   7.314  50.941   0.118   3.202  -2.018  H11  FNJ  35  
FNJ  H12  H12  H  0  1  N  N  N  -15.863   5.334  47.407  -0.238   0.281   1.602  H12  FNJ  36  
FNJ  H13  H13  H  0  1  N  N  N  -13.475   5.312  50.137  -1.884  -0.007  -1.749  H13  FNJ  37  
FNJ  H14  H14  H  0  1  N  N  N  -11.051   5.594  49.789  -4.313   0.236  -2.064  H14  FNJ  38  
FNJ  H15  H15  H  0  1  N  N  N   -9.356   5.623  48.301  -6.541  -0.212  -0.109  H15  FNJ  39  
FNJ  H16  H16  H  0  1  N  N  N  -11.584   4.981  45.596  -4.805   0.706   2.155  H16  FNJ  40  
FNJ  H17  H17  H  0  1  N  N  N  -14.007   4.704  45.943  -2.375   0.460   2.462  H17  FNJ  41  
FNJ  H18  H18  H  0  1  N  N  N  -17.581   3.792  47.052  -0.508  -1.129  -1.858  H18  FNJ  42  
FNJ  H19  H19  H  0  1  N  N  N  -18.218   1.422  46.825   0.162  -3.432  -2.411  H19  FNJ  43  
FNJ  H20  H20  H  0  1  N  N  N  -16.764  -0.339  47.755   0.964  -4.941  -0.637  H20  FNJ  44  
FNJ  H21  H21  H  0  1  N  N  N  -14.678   0.270  48.922   1.095  -4.145   1.690  H21  FNJ  45  
FNJ  H22  H22  H  0  1  N  N  N  -14.043   2.643  49.153   0.433  -1.838   2.241  H22  FNJ  46  
#   #
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
FNJ  CAA  CAF  DOUB  Y  N   1  
FNJ  CAA  CAB  SING  Y  N   2  
FNJ  CAF  CAE  SING  Y  N   3  
FNJ  CAL  CAK  DOUB  Y  N   4  
FNJ  CAL  CAM  SING  Y  N   5  
FNJ  CAK  CAJ  SING  Y  N   6  
FNJ  OAG  CAB  SING  N  N   7  
FNJ  CAB  CAC  DOUB  Y  N   8  
FNJ  CAM  CAN  DOUB  Y  N   9  
FNJ  CAE  CAH  SING  N  N  10  
FNJ  CAE  CAD  DOUB  Y  N  11  
FNJ  CAJ  CAH  SING  N  N  12  
FNJ  CAJ  CAO  DOUB  Y  N  13  
FNJ  CAH  CAI  SING  N  N  14  
FNJ  CAN  CAO  SING  Y  N  15  
FNJ  CAC  CAD  SING  Y  N  16  
FNJ  CAV  CAI  SING  N  N  17  
FNJ  CAV  CAW  SING  N  N  18  
FNJ  CAI  CAP  SING  N  N  19  
FNJ  CAQ  CAP  DOUB  Y  N  20  
FNJ  CAQ  CAR  SING  Y  N  21  
FNJ  CAP  CAU  SING  Y  N  22  
FNJ  CAR  CAS  DOUB  Y  N  23  
FNJ  CAU  CAT  DOUB  Y  N  24  
FNJ  CAS  CAT  SING  Y  N  25  
FNJ  CAS  OAX  SING  N  N  26  
FNJ  CAQ  H1   SING  N  N  27  
FNJ  CAR  H2   SING  N  N  28  
FNJ  OAX  H3   SING  N  N  29  
FNJ  CAT  H4   SING  N  N  30  
FNJ  CAU  H5   SING  N  N  31  
FNJ  CAI  H6   SING  N  N  32  
FNJ  CAV  H7   SING  N  N  33  
FNJ  CAV  H8   SING  N  N  34  
FNJ  CAW  H9   SING  N  N  35  
FNJ  CAW  H10  SING  N  N  36  
FNJ  CAW  H11  SING  N  N  37  
FNJ  CAH  H12  SING  N  N  38  
FNJ  CAD  H13  SING  N  N  39  
FNJ  CAC  H14  SING  N  N  40  
FNJ  OAG  H15  SING  N  N  41  
FNJ  CAA  H16  SING  N  N  42  
FNJ  CAF  H17  SING  N  N  43  
FNJ  CAK  H18  SING  N  N  44  
FNJ  CAL  H19  SING  N  N  45  
FNJ  CAM  H20  SING  N  N  46  
FNJ  CAN  H21  SING  N  N  47  
FNJ  CAO  H22  SING  N  N  48  
#   #
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
FNJ  SMILES            ACDLabs               12.01  "c1c(ccc(c1)O)C(CC)C(c2ccc(O)cc2)c3ccccc3"  
FNJ  InChI             InChI                 1.03   "InChI=1S/C22H22O2/c1-2-21(16-8-12-19(23)13-9-16)22(17-6-4-3-5-7-17)18-10-14-20(24)15-11-18/h3-15,21-24H,2H2,1H3/t21-,22+/m0/s1"  
FNJ  InChIKey          InChI                 1.03   KTDYSTOLKGILFR-FCHUYYIVSA-N  
FNJ  SMILES_CANONICAL  CACTVS                3.385  "CC[C@H]([C@H](c1ccccc1)c2ccc(O)cc2)c3ccc(O)cc3"  
FNJ  SMILES            CACTVS                3.385  "CC[CH]([CH](c1ccccc1)c2ccc(O)cc2)c3ccc(O)cc3"  
FNJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC[C@@H](c1ccc(cc1)O)[C@H](c2ccccc2)c3ccc(cc3)O"  
FNJ  SMILES            "OpenEye OEToolkits"  2.0.6  "CCC(c1ccc(cc1)O)C(c2ccccc2)c3ccc(cc3)O"  
#   #
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
FNJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "4,4'-[(1R,2R)-1-phenylbutane-1,2-diyl]diphenol"  
FNJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "4-[(1~{R},2~{R})-1-(4-hydroxyphenyl)-1-phenyl-butan-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
FNJ  "Create component"  2018-04-10  RCSB  
FNJ  "Initial release"   2019-03-20  RCSB  
##
