data_PWK
#

_chem_comp.id                                   PWK
_chem_comp.name                                 "4,4'-[(2R,3R)-2,3-dimethylbutane-1,4-diyl]bis(2-methoxyphenol)"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H26 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "Dihydroguaiaretic acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2014-04-02
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       330.418
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    PWK
_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       4PWK
_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
PWK  CAA  CAA  C  0  1  N  N  N  -17.051  -1.296   -1.001  -4.523   2.394  -2.000  CAA  PWK   1  
PWK  OAO  OAO  O  0  1  N  N  N  -18.151  -2.215   -1.047  -5.370   1.427  -1.377  OAO  PWK   2  
PWK  CAU  CAU  C  0  1  Y  N  N  -19.306  -1.559   -1.329  -4.761   0.410  -0.710  CAU  PWK   3  
PWK  CAK  CAK  C  0  1  Y  N  N  -19.574  -1.022   -2.586  -3.378   0.349  -0.652  CAK  PWK   4  
PWK  CAS  CAS  C  0  1  Y  N  N  -20.226  -1.436   -0.294  -5.525  -0.568  -0.080  CAS  PWK   5  
PWK  OAE  OAE  O  0  1  N  N  N  -19.903  -1.991    0.904  -6.882  -0.509  -0.130  OAE  PWK   6  
PWK  CAI  CAI  C  0  1  Y  N  N  -21.426  -0.769   -0.491  -4.899  -1.602   0.598  CAI  PWK   7  
PWK  CAG  CAG  C  0  1  Y  N  N  -21.697  -0.232   -1.751  -3.518  -1.660   0.647  CAG  PWK   8  
PWK  CAQ  CAQ  C  0  1  Y  N  N  -20.783  -0.352   -2.794  -2.760  -0.686   0.026  CAQ  PWK   9  
PWK  CAM  CAM  C  0  1  N  N  N  -21.085   0.212   -4.033  -1.255  -0.751   0.088  CAM  PWK  10  
PWK  CAW  CAW  C  0  1  N  N  R  -21.350  -0.896   -5.035  -0.762   0.012   1.320  CAW  PWK  11  
PWK  CAC  CAC  C  0  1  N  N  N  -22.809  -1.325   -4.923  -1.251  -0.695   2.586  CAC  PWK  12  
PWK  CAX  CAX  C  0  1  N  N  R  -21.070  -0.433   -6.482   0.767   0.052   1.316  CAX  PWK  13  
PWK  CAD  CAD  C  0  1  N  N  N  -20.988   1.087   -6.540   1.260   0.814   2.548  CAD  PWK  14  
PWK  CAN  CAN  C  0  1  N  N  N  -22.212  -0.937   -7.363   1.255   0.759   0.050  CAN  PWK  15  
PWK  CAR  CAR  C  0  1  Y  N  N  -21.968  -0.835   -8.732   2.760   0.691  -0.014  CAR  PWK  16  
PWK  CAL  CAL  C  0  1  Y  N  N  -22.237   0.372   -9.366   3.375  -0.373  -0.648  CAL  PWK  17  
PWK  CAH  CAH  C  0  1  Y  N  N  -21.503  -1.928   -9.462   3.520   1.695   0.555  CAH  PWK  18  
PWK  CAJ  CAJ  C  0  1  Y  N  N  -21.290  -1.803  -10.837   4.901   1.637   0.498  CAJ  PWK  19  
PWK  CAT  CAT  C  0  1  Y  N  N  -21.559  -0.587  -11.463   5.524   0.571  -0.130  CAT  PWK  20  
PWK  OAF  OAF  O  0  1  N  N  N  -21.377  -0.385  -12.795   6.882   0.513  -0.186  OAF  PWK  21  
PWK  CAV  CAV  C  0  1  Y  N  N  -22.028   0.498  -10.730   4.758  -0.437  -0.708  CAV  PWK  22  
PWK  OAP  OAP  O  0  1  N  N  N  -22.282   1.653  -11.419   5.365  -1.485  -1.327  OAP  PWK  23  
PWK  CAB  CAB  C  0  1  N  N  N  -22.582   2.761  -10.552   4.516  -2.482  -1.898  CAB  PWK  24  
PWK  H1   H1   H  0  1  N  N  N  -16.125  -1.843   -0.772  -3.900   2.872  -1.243  H1   PWK  25  
PWK  H2   H2   H  0  1  N  N  N  -16.950  -0.796   -1.976  -3.888   1.901  -2.735  H2   PWK  26  
PWK  H3   H3   H  0  1  N  N  N  -17.235  -0.543   -0.220  -5.135   3.148  -2.495  H3   PWK  27  
PWK  H4   H4   H  0  1  N  N  N  -18.858  -1.122   -3.388  -2.783   1.109  -1.137  H4   PWK  28  
PWK  H5   H5   H  0  1  N  N  N  -20.607  -1.840    1.524  -7.269  -0.974  -0.885  H5   PWK  29  
PWK  H6   H6   H  0  1  N  N  N  -22.137  -0.667    0.315  -5.489  -2.362   1.088  H6   PWK  30  
PWK  H7   H7   H  0  1  N  N  N  -22.630   0.285   -1.919  -3.032  -2.466   1.176  H7   PWK  31  
PWK  H8   H8   H  0  1  N  N  N  -20.237   0.823   -4.376  -0.939  -1.792   0.155  H8   PWK  32  
PWK  H9   H9   H  0  1  N  N  N  -21.979   0.846   -3.940  -0.835  -0.300  -0.810  H9   PWK  33  
PWK  H10  H10  H  0  1  N  N  N  -20.703  -1.755   -4.805  -1.153   1.029   1.298  H10  PWK  34  
PWK  H11  H11  H  0  1  N  N  N  -23.016  -1.656   -3.895  -2.341  -0.724   2.589  H11  PWK  35  
PWK  H12  H12  H  0  1  N  N  N  -23.461  -0.475   -5.173  -0.860  -1.712   2.608  H12  PWK  36  
PWK  H13  H13  H  0  1  N  N  N  -23.002  -2.153   -5.621  -0.900  -0.152   3.464  H13  PWK  37  
PWK  H14  H14  H  0  1  N  N  N  -20.120  -0.868   -6.826   1.158  -0.965   1.338  H14  PWK  38  
PWK  H15  H15  H  0  1  N  N  N  -20.162   1.435   -5.902   0.912   0.311   3.450  H15  PWK  39  
PWK  H16  H16  H  0  1  N  N  N  -20.808   1.405   -7.578   2.350   0.843   2.546  H16  PWK  40  
PWK  H17  H17  H  0  1  N  N  N  -21.934   1.519   -6.183   0.869   1.832   2.526  H17  PWK  41  
PWK  H18  H18  H  0  1  N  N  N  -23.113  -0.350   -7.129   0.832   0.268  -0.826  H18  PWK  42  
PWK  H19  H19  H  0  1  N  N  N  -22.391  -1.995   -7.123   0.939   1.802   0.071  H19  PWK  43  
PWK  H20  H20  H  0  1  N  N  N  -22.609   1.211   -8.796   2.779  -1.154  -1.096  H20  PWK  44  
PWK  H21  H21  H  0  1  N  N  N  -21.308  -2.868   -8.966   3.036   2.526   1.045  H21  PWK  45  
PWK  H22  H22  H  0  1  N  N  N  -20.920  -2.641  -11.410   5.493   2.423   0.944  H22  PWK  46  
PWK  H23  H23  H  0  1  N  N  N  -21.618   0.507  -13.016   7.287   0.053   0.561  H23  PWK  47  
PWK  H24  H24  H  0  1  N  N  N  -22.777   3.659  -11.157   3.896  -2.922  -1.116  H24  PWK  48  
PWK  H25  H25  H  0  1  N  N  N  -23.472   2.525   -9.950   3.878  -2.026  -2.654  H25  PWK  49  
PWK  H26  H26  H  0  1  N  N  N  -21.727   2.947   -9.885   5.127  -3.259  -2.358  H26  PWK  50  
#   #
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
PWK  OAF  CAT  SING  N  N   1  
PWK  CAT  CAJ  DOUB  Y  N   2  
PWK  CAT  CAV  SING  Y  N   3  
PWK  OAP  CAV  SING  N  N   4  
PWK  OAP  CAB  SING  N  N   5  
PWK  CAJ  CAH  SING  Y  N   6  
PWK  CAV  CAL  DOUB  Y  N   7  
PWK  CAH  CAR  DOUB  Y  N   8  
PWK  CAL  CAR  SING  Y  N   9  
PWK  CAR  CAN  SING  N  N  10  
PWK  CAN  CAX  SING  N  N  11  
PWK  CAD  CAX  SING  N  N  12  
PWK  CAX  CAW  SING  N  N  13  
PWK  CAW  CAC  SING  N  N  14  
PWK  CAW  CAM  SING  N  N  15  
PWK  CAM  CAQ  SING  N  N  16  
PWK  CAQ  CAK  DOUB  Y  N  17  
PWK  CAQ  CAG  SING  Y  N  18  
PWK  CAK  CAU  SING  Y  N  19  
PWK  CAG  CAI  DOUB  Y  N  20  
PWK  CAU  OAO  SING  N  N  21  
PWK  CAU  CAS  DOUB  Y  N  22  
PWK  OAO  CAA  SING  N  N  23  
PWK  CAI  CAS  SING  Y  N  24  
PWK  CAS  OAE  SING  N  N  25  
PWK  CAA  H1   SING  N  N  26  
PWK  CAA  H2   SING  N  N  27  
PWK  CAA  H3   SING  N  N  28  
PWK  CAK  H4   SING  N  N  29  
PWK  OAE  H5   SING  N  N  30  
PWK  CAI  H6   SING  N  N  31  
PWK  CAG  H7   SING  N  N  32  
PWK  CAM  H8   SING  N  N  33  
PWK  CAM  H9   SING  N  N  34  
PWK  CAW  H10  SING  N  N  35  
PWK  CAC  H11  SING  N  N  36  
PWK  CAC  H12  SING  N  N  37  
PWK  CAC  H13  SING  N  N  38  
PWK  CAX  H14  SING  N  N  39  
PWK  CAD  H15  SING  N  N  40  
PWK  CAD  H16  SING  N  N  41  
PWK  CAD  H17  SING  N  N  42  
PWK  CAN  H18  SING  N  N  43  
PWK  CAN  H19  SING  N  N  44  
PWK  CAL  H20  SING  N  N  45  
PWK  CAH  H21  SING  N  N  46  
PWK  CAJ  H22  SING  N  N  47  
PWK  OAF  H23  SING  N  N  48  
PWK  CAB  H24  SING  N  N  49  
PWK  CAB  H25  SING  N  N  50  
PWK  CAB  H26  SING  N  N  51  
#   #
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
PWK  SMILES            ACDLabs               12.01  "Oc1ccc(cc1OC)CC(C)C(C)Cc2ccc(O)c(OC)c2"  
PWK  InChI             InChI                 1.03   "InChI=1S/C20H26O4/c1-13(9-15-5-7-17(21)19(11-15)23-3)14(2)10-16-6-8-18(22)20(12-16)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3/t13-,14-/m1/s1"  
PWK  InChIKey          InChI                 1.03   ADFOLUXMYYCTRR-ZIAGYGMSSA-N  
PWK  SMILES_CANONICAL  CACTVS                3.385  "COc1cc(C[C@@H](C)[C@H](C)Cc2ccc(O)c(OC)c2)ccc1O"  
PWK  SMILES            CACTVS                3.385  "COc1cc(C[CH](C)[CH](C)Cc2ccc(O)c(OC)c2)ccc1O"  
PWK  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "C[C@H](Cc1ccc(c(c1)OC)O)[C@H](C)Cc2ccc(c(c2)OC)O"  
PWK  SMILES            "OpenEye OEToolkits"  1.7.6  "CC(Cc1ccc(c(c1)OC)O)C(C)Cc2ccc(c(c2)OC)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
PWK  "SYSTEMATIC NAME"  ACDLabs               12.01  "4,4'-[(2R,3R)-2,3-dimethylbutane-1,4-diyl]bis(2-methoxyphenol)"  
PWK  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "2-methoxy-4-[(2R,3R)-4-(3-methoxy-4-oxidanyl-phenyl)-2,3-dimethyl-butyl]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
PWK  "Create component"  2014-04-02  PDBJ  
PWK  "Initial release"   2014-11-26  RCSB  
PWK  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     PWK
_pdbx_chem_comp_synonyms.name        "Dihydroguaiaretic acid"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
