data_W07 # _chem_comp.id W07 _chem_comp.name "(2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)propan-2-yl]phenoxy}propane-1,2-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H34 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-23 _chem_comp.pdbx_modified_date 2013-10-04 _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 402.524 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W07 _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 3W0G _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 W07 C4 C4 C 0 1 Y N N 14.117 27.833 21.803 -3.823 -0.453 -0.611 C4 W07 1 W07 C3 C3 C 0 1 N N N 14.312 29.127 19.660 -5.067 1.385 0.241 C3 W07 2 W07 C2 C2 C 0 1 N N S 15.817 29.067 19.687 -6.247 2.281 -0.141 C2 W07 3 W07 C5 C5 C 0 1 Y N N 13.972 26.485 22.090 -3.549 -1.411 -1.576 C5 W07 4 W07 C6 C6 C 0 1 Y N N 14.319 25.974 23.335 -2.508 -2.300 -1.390 C6 W07 5 W07 C10 C10 C 0 1 N N N 15.170 26.193 25.665 -0.605 -3.207 -0.041 C10 W07 6 W07 C9 C9 C 0 1 Y N N 14.593 28.716 22.793 -3.051 -0.391 0.540 C9 W07 7 W07 C8 C8 C 0 1 Y N N 14.948 28.185 24.046 -2.011 -1.283 0.722 C8 W07 8 W07 C1 C1 C 0 1 N N N 16.251 30.387 19.100 -6.409 3.385 0.906 C1 W07 9 W07 C11 C11 C 0 1 N N N 16.467 25.398 25.443 -0.434 -4.060 -1.299 C11 W07 10 W07 C13 C13 C 0 1 Y N N 14.078 25.235 26.104 0.667 -2.444 0.226 C13 W07 11 W07 C16 C16 C 0 1 Y N N 12.129 23.383 26.922 3.003 -1.045 0.715 C16 W07 12 W07 C17 C17 C 0 1 Y N N 13.434 22.960 26.687 2.559 -1.995 1.623 C17 W07 13 W07 C18 C18 C 0 1 Y N N 14.392 23.891 26.287 1.393 -2.693 1.376 C18 W07 14 W07 C19 C19 C 0 1 N N N 9.979 22.705 27.907 4.546 0.606 -0.023 C19 W07 15 W07 C20 C20 C 0 1 N N R 9.224 21.412 28.233 5.850 1.274 0.417 C20 W07 16 W07 C21 C21 C 0 1 N N N 8.177 21.044 27.173 6.340 2.214 -0.686 C21 W07 17 W07 O01 O01 O 0 1 N N N 17.671 30.359 18.960 -7.434 4.289 0.491 O01 W07 18 W07 O02 O02 O 0 1 N N N 16.296 28.038 18.824 -7.441 1.499 -0.198 O02 W07 19 W07 O03 O03 O 0 1 N N N 13.720 28.186 20.535 -4.843 0.426 -0.795 O03 W07 20 W07 C7 C7 C 0 1 Y N N 14.807 26.819 24.335 -1.740 -2.236 -0.242 C7 W07 21 W07 C12 C12 C 0 1 N N N 15.399 27.265 26.724 -0.915 -4.114 1.152 C12 W07 22 W07 C14 C14 C 0 1 Y N N 12.763 25.659 26.337 1.110 -1.501 -0.683 C14 W07 23 W07 C15 C15 C 0 1 Y N N 11.796 24.737 26.750 2.276 -0.801 -0.441 C15 W07 24 W07 O04 O04 O 0 1 N N N 11.225 22.415 27.305 4.150 -0.357 0.955 O04 W07 25 W07 O05 O05 O 0 1 N N N 10.095 20.301 28.552 5.622 2.022 1.614 O05 W07 26 W07 C22 C22 C 0 1 N N N 8.821 20.371 25.967 7.644 2.882 -0.245 C22 W07 27 W07 C23 C23 C 0 1 N N N 7.477 22.305 26.677 6.584 1.413 -1.967 C23 W07 28 W07 C24 C24 C 0 1 N N N 7.197 20.070 27.808 5.281 3.287 -0.949 C24 W07 29 W07 H1 H1 H 0 1 N N N 13.993 30.137 19.958 -4.174 1.995 0.371 H1 W07 30 W07 H2 H2 H 0 1 N N N 13.968 28.922 18.635 -5.292 0.866 1.173 H2 W07 31 W07 H3 H3 H 0 1 N N N 16.188 28.953 20.716 -6.060 2.731 -1.117 H3 W07 32 W07 H4 H4 H 0 1 N N N 13.583 25.820 21.333 -4.148 -1.462 -2.473 H4 W07 33 W07 H5 H5 H 0 1 N N N 14.211 24.917 23.531 -2.294 -3.046 -2.141 H5 W07 34 W07 H6 H6 H 0 1 N N N 14.683 29.774 22.594 -3.262 0.354 1.293 H6 W07 35 W07 H7 H7 H 0 1 N N N 15.339 28.846 24.805 -1.410 -1.235 1.618 H7 W07 36 W07 H8 H8 H 0 1 N N N 15.958 31.209 19.770 -6.683 2.940 1.863 H8 W07 37 W07 H9 H9 H 0 1 N N N 15.781 30.531 18.116 -5.469 3.925 1.013 H9 W07 38 W07 H10 H10 H 0 1 N N N 16.772 24.922 26.387 0.387 -4.762 -1.154 H10 W07 39 W07 H11 H11 H 0 1 N N N 16.296 24.624 24.681 -1.354 -4.611 -1.492 H11 W07 40 W07 H12 H12 H 0 1 N N N 17.261 26.079 25.102 -0.213 -3.413 -2.149 H12 W07 41 W07 H13 H13 H 0 1 N N N 13.702 21.921 26.813 3.126 -2.190 2.522 H13 W07 42 W07 H14 H14 H 0 1 N N N 15.406 23.560 26.114 1.048 -3.434 2.082 H14 W07 43 W07 H15 H15 H 0 1 N N N 10.149 23.269 28.836 3.767 1.362 -0.124 H15 W07 44 W07 H16 H16 H 0 1 N N N 9.376 23.311 27.215 4.698 0.110 -0.981 H16 W07 45 W07 H17 H17 H 0 1 N N N 8.651 21.630 29.147 6.605 0.510 0.605 H17 W07 46 W07 H18 H18 H 0 1 N N N 17.970 31.182 18.591 -7.592 5.016 1.108 H18 W07 47 W07 H19 H19 H 0 1 N N N 16.038 27.191 19.167 -7.669 1.068 0.637 H19 W07 48 W07 H20 H20 H 0 1 N N N 15.661 26.787 27.680 -1.037 -3.507 2.049 H20 W07 49 W07 H21 H21 H 0 1 N N N 16.220 27.924 26.407 -1.835 -4.666 0.959 H21 W07 50 W07 H22 H22 H 0 1 N N N 14.481 27.858 26.850 -0.094 -4.817 1.297 H22 W07 51 W07 H23 H23 H 0 1 N N N 12.497 26.696 26.198 0.543 -1.311 -1.583 H23 W07 52 W07 H24 H24 H 0 1 N N N 10.785 25.068 26.938 2.621 -0.064 -1.151 H24 W07 53 W07 H25 H25 H 0 1 N N N 10.725 20.571 29.209 4.961 2.721 1.520 H25 W07 54 W07 H26 H26 H 0 1 N N N 9.337 19.455 26.290 7.470 3.452 0.667 H26 W07 55 W07 H27 H27 H 0 1 N N N 8.044 20.115 25.232 8.399 2.117 -0.058 H27 W07 56 W07 H28 H28 H 0 1 N N N 9.547 21.058 25.508 7.993 3.551 -1.032 H28 W07 57 W07 H29 H29 H 0 1 N N N 6.999 22.818 27.525 6.933 2.083 -2.753 H29 W07 58 W07 H30 H30 H 0 1 N N N 8.215 22.975 26.212 7.338 0.649 -1.780 H30 W07 59 W07 H31 H31 H 0 1 N N N 6.712 22.032 25.936 5.655 0.938 -2.281 H31 W07 60 W07 H32 H32 H 0 1 N N N 6.724 20.542 28.681 5.108 3.857 -0.036 H32 W07 61 W07 H33 H33 H 0 1 N N N 6.424 19.797 27.075 5.630 3.957 -1.735 H33 W07 62 W07 H34 H34 H 0 1 N N N 7.735 19.165 28.127 4.352 2.811 -1.263 H34 W07 63 # 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 W07 O02 C2 SING N N 1 W07 O01 C1 SING N N 2 W07 C1 C2 SING N N 3 W07 C3 C2 SING N N 4 W07 C3 O03 SING N N 5 W07 O03 C4 SING N N 6 W07 C4 C5 DOUB Y N 7 W07 C4 C9 SING Y N 8 W07 C5 C6 SING Y N 9 W07 C9 C8 DOUB Y N 10 W07 C6 C7 DOUB Y N 11 W07 C8 C7 SING Y N 12 W07 C7 C10 SING N N 13 W07 C11 C10 SING N N 14 W07 C10 C13 SING N N 15 W07 C10 C12 SING N N 16 W07 C22 C21 SING N N 17 W07 C13 C18 DOUB Y N 18 W07 C13 C14 SING Y N 19 W07 C18 C17 SING Y N 20 W07 C14 C15 DOUB Y N 21 W07 C23 C21 SING N N 22 W07 C17 C16 DOUB Y N 23 W07 C15 C16 SING Y N 24 W07 C16 O04 SING N N 25 W07 C21 C24 SING N N 26 W07 C21 C20 SING N N 27 W07 O04 C19 SING N N 28 W07 C19 C20 SING N N 29 W07 C20 O05 SING N N 30 W07 C3 H1 SING N N 31 W07 C3 H2 SING N N 32 W07 C2 H3 SING N N 33 W07 C5 H4 SING N N 34 W07 C6 H5 SING N N 35 W07 C9 H6 SING N N 36 W07 C8 H7 SING N N 37 W07 C1 H8 SING N N 38 W07 C1 H9 SING N N 39 W07 C11 H10 SING N N 40 W07 C11 H11 SING N N 41 W07 C11 H12 SING N N 42 W07 C17 H13 SING N N 43 W07 C18 H14 SING N N 44 W07 C19 H15 SING N N 45 W07 C19 H16 SING N N 46 W07 C20 H17 SING N N 47 W07 O01 H18 SING N N 48 W07 O02 H19 SING N N 49 W07 C12 H20 SING N N 50 W07 C12 H21 SING N N 51 W07 C12 H22 SING N N 52 W07 C14 H23 SING N N 53 W07 C15 H24 SING N N 54 W07 O05 H25 SING N N 55 W07 C22 H26 SING N N 56 W07 C22 H27 SING N N 57 W07 C22 H28 SING N N 58 W07 C23 H29 SING N N 59 W07 C23 H30 SING N N 60 W07 C23 H31 SING N N 61 W07 C24 H32 SING N N 62 W07 C24 H33 SING N N 63 W07 C24 H34 SING N N 64 # 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 W07 SMILES ACDLabs 12.01 "O(c1ccc(cc1)C(c2ccc(OCC(O)C(C)(C)C)cc2)(C)C)CC(O)CO" W07 InChI InChI 1.03 "InChI=1S/C24H34O5/c1-23(2,3)22(27)16-29-21-12-8-18(9-13-21)24(4,5)17-6-10-20(11-7-17)28-15-19(26)14-25/h6-13,19,22,25-27H,14-16H2,1-5H3/t19-,22-/m0/s1" W07 InChIKey InChI 1.03 NSXHQTLHHLJUGK-UGKGYDQZSA-N W07 SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)[C@@H](O)COc1ccc(cc1)C(C)(C)c2ccc(OC[C@@H](O)CO)cc2" W07 SMILES CACTVS 3.370 "CC(C)(C)[CH](O)COc1ccc(cc1)C(C)(C)c2ccc(OC[CH](O)CO)cc2" W07 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)[C@H](COc1ccc(cc1)C(C)(C)c2ccc(cc2)OC[C@H](CO)O)O" W07 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)C(COc1ccc(cc1)C(C)(C)c2ccc(cc2)OCC(CO)O)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 W07 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)propan-2-yl]phenoxy}propane-1,2-diol" W07 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-3-[4-[2-[4-[(2R)-3,3-dimethyl-2-oxidanyl-butoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site W07 "Create component" 2013-05-23 PDBJ W07 "Initial release" 2013-10-09 RCSB #