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 ? ##