data_W12 # _chem_comp.id W12 _chem_comp.name "(2S)-3-{4-[4-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)heptan-4-yl]phenoxy}propane-1,2-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H42 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-08 _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 458.630 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W12 _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 3W0H _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 W12 C4 C4 C 0 1 Y N N -12.392 6.643 -9.988 3.624 -0.524 0.596 C4 W12 1 W12 C5 C5 C 0 1 Y N N -11.858 5.391 -10.239 2.789 -0.135 1.633 C5 W12 2 W12 C6 C6 C 0 1 Y N N -11.204 5.120 -11.447 1.807 0.811 1.411 C6 W12 3 W12 C7 C7 C 0 1 Y N N -11.057 6.144 -12.390 1.655 1.369 0.155 C7 W12 4 W12 C8 C8 C 0 1 Y N N -11.597 7.388 -12.121 2.486 0.983 -0.881 C8 W12 5 W12 C10 C10 C 0 1 N N N -10.353 5.846 -13.693 0.586 2.404 -0.084 C10 W12 6 W12 C13 C13 C 0 1 Y N N -9.240 4.846 -13.602 -0.770 1.788 0.147 C13 W12 7 W12 C15 C15 C 0 1 Y N N -7.843 3.223 -14.746 -2.875 1.783 1.287 C15 W12 8 W12 C11 C11 C 0 1 N N N -9.709 7.145 -14.207 0.785 3.575 0.879 C11 W12 9 W12 C20 C20 C 0 1 N N R -4.462 0.593 -12.592 -6.213 -1.535 0.380 C20 W12 10 W12 C21 C21 C 0 1 N N N -3.817 0.065 -11.309 -6.612 -2.697 -0.532 C21 W12 11 W12 C22 C22 C 0 1 N N N -2.602 -0.770 -11.692 -6.601 -2.229 -1.989 C22 W12 12 W12 C24 C24 C 0 1 N N N -4.799 -0.779 -10.516 -5.619 -3.847 -0.359 C24 W12 13 W12 C26 C26 C 0 1 N N N -12.249 4.320 -14.317 -0.389 3.980 -1.760 C26 W12 14 W12 C28 C28 C 0 1 N N N -13.466 4.260 -15.216 -0.383 4.392 -3.234 C28 W12 15 W12 O01 O01 O 0 1 N N N -17.051 9.264 -9.839 8.418 -4.040 -0.585 O01 W12 16 W12 C1 C1 C 0 1 N N N -15.937 9.183 -8.935 7.394 -3.145 -1.025 C1 W12 17 W12 C2 C2 C 0 1 N N S -15.152 7.938 -9.282 6.435 -2.859 0.132 C2 W12 18 W12 O02 O02 O 0 1 N N N -15.988 6.807 -8.969 5.755 -4.062 0.495 O02 W12 19 W12 C3 C3 C 0 1 N N N -13.829 8.004 -8.524 5.413 -1.806 -0.301 C3 W12 20 W12 O03 O03 O 0 1 N N N -13.044 6.862 -8.779 4.590 -1.454 0.812 O03 W12 21 W12 C9 C9 C 0 1 Y N N -12.258 7.660 -10.932 3.466 0.034 -0.664 C9 W12 22 W12 C25 C25 C 0 1 N N N -8.353 7.416 -13.555 2.162 4.200 0.645 C25 W12 23 W12 C27 C27 C 0 1 N N N -7.604 8.503 -14.292 2.412 5.290 1.690 C27 W12 24 W12 C12 C12 C 0 1 N N N -11.385 5.477 -14.740 0.678 2.908 -1.526 C12 W12 25 W12 C18 C18 C 0 1 Y N N -8.513 4.658 -12.438 -1.148 0.664 -0.563 C18 W12 26 W12 C17 C17 C 0 1 Y N N -7.447 3.738 -12.416 -2.390 0.097 -0.353 C17 W12 27 W12 C14 C14 C 0 1 Y N N -8.890 4.125 -14.743 -1.632 2.345 1.073 C14 W12 28 W12 C16 C16 C 0 1 Y N N -7.118 3.012 -13.565 -3.259 0.657 0.572 C16 W12 29 W12 O04 O04 O 0 1 N N N -6.094 2.086 -13.581 -4.481 0.102 0.781 O04 W12 30 W12 C19 C19 C 0 1 N N N -5.535 1.637 -12.336 -4.808 -1.056 0.009 C19 W12 31 W12 O05 O05 O 0 1 N N N -5.038 -0.498 -13.319 -6.224 -1.973 1.740 O05 W12 32 W12 C23 C23 C 0 1 N N N -3.310 1.263 -10.497 -8.017 -3.176 -0.162 C23 W12 33 W12 H1 H1 H 0 1 N N N -11.947 4.614 -9.494 2.906 -0.571 2.614 H1 W12 34 W12 H2 H2 H 0 1 N N N -10.817 4.132 -11.649 1.156 1.114 2.218 H2 W12 35 W12 H3 H3 H 0 1 N N N -11.501 8.171 -12.858 2.365 1.420 -1.861 H3 W12 36 W12 H4 H4 H 0 1 N N N -7.586 2.687 -15.648 -3.548 2.218 2.011 H4 W12 37 W12 H5 H5 H 0 1 N N N -9.569 7.064 -15.295 0.012 4.324 0.706 H5 W12 38 W12 H6 H6 H 0 1 N N N -10.383 7.986 -13.986 0.720 3.216 1.906 H6 W12 39 W12 H7 H7 H 0 1 N N N -3.673 1.057 -13.201 -6.921 -0.716 0.256 H7 W12 40 W12 H8 H8 H 0 1 N N N -2.123 -1.160 -10.782 -5.600 -1.887 -2.253 H8 W12 41 W12 H9 H9 H 0 1 N N N -2.920 -1.610 -12.327 -6.885 -3.056 -2.639 H9 W12 42 W12 H10 H10 H 0 1 N N N -1.886 -0.143 -12.244 -7.309 -1.409 -2.113 H10 W12 43 W12 H11 H11 H 0 1 N N N -4.312 -1.146 -9.600 -5.627 -4.181 0.679 H11 W12 44 W12 H12 H12 H 0 1 N N N -5.673 -0.168 -10.247 -5.903 -4.674 -1.008 H12 W12 45 W12 H13 H13 H 0 1 N N N -5.123 -1.635 -11.127 -4.618 -3.505 -0.622 H13 W12 46 W12 H14 H14 H 0 1 N N N -12.568 4.460 -13.273 -0.172 4.850 -1.139 H14 W12 47 W12 H15 H15 H 0 1 N N N -11.679 3.383 -14.404 -1.368 3.582 -1.498 H15 W12 48 W12 H16 H16 H 0 1 N N N -14.104 3.416 -14.914 0.597 4.791 -3.496 H16 W12 49 W12 H17 H17 H 0 1 N N N -14.033 5.198 -15.128 -0.599 3.523 -3.855 H17 W12 50 W12 H18 H18 H 0 1 N N N -13.145 4.122 -16.259 -1.143 5.156 -3.400 H18 W12 51 W12 H19 H19 H 0 1 N N N -17.563 10.040 -9.643 9.064 -4.266 -1.268 H19 W12 52 W12 H20 H20 H 0 1 N N N -15.298 10.072 -9.047 7.847 -2.212 -1.360 H20 W12 53 W12 H21 H21 H 0 1 N N N -16.300 9.120 -7.898 6.845 -3.599 -1.849 H21 W12 54 W12 H22 H22 H 0 1 N N N -14.936 7.949 -10.360 6.998 -2.488 0.988 H22 W12 55 W12 H23 H23 H 0 1 N N N -15.525 6.004 -9.175 5.232 -4.450 -0.221 H23 W12 56 W12 H24 H24 H 0 1 N N N -13.276 8.900 -8.843 5.935 -0.920 -0.662 H24 W12 57 W12 H25 H25 H 0 1 N N N -14.035 8.065 -7.445 4.790 -2.211 -1.099 H25 W12 58 W12 H26 H26 H 0 1 N N N -12.662 8.643 -10.741 4.115 -0.267 -1.474 H26 W12 59 W12 H27 H27 H 0 1 N N N -7.755 6.493 -13.572 2.930 3.431 0.732 H27 W12 60 W12 H28 H28 H 0 1 N N N -8.512 7.732 -12.513 2.197 4.638 -0.352 H28 W12 61 W12 H29 H29 H 0 1 N N N -6.634 8.677 -13.803 3.393 5.735 1.523 H29 W12 62 W12 H30 H30 H 0 1 N N N -7.438 8.192 -15.334 1.645 6.059 1.603 H30 W12 63 W12 H31 H31 H 0 1 N N N -8.195 9.431 -14.276 2.377 4.852 2.687 H31 W12 64 W12 H32 H32 H 0 1 N N N -10.863 5.206 -15.669 1.666 3.335 -1.699 H32 W12 65 W12 H33 H33 H 0 1 N N N -12.029 6.350 -14.923 0.515 2.078 -2.213 H33 W12 66 W12 H34 H34 H 0 1 N N N -8.763 5.216 -11.548 -0.471 0.228 -1.284 H34 W12 67 W12 H35 H35 H 0 1 N N N -6.881 3.593 -11.508 -2.684 -0.781 -0.908 H35 W12 68 W12 H36 H36 H 0 1 N N N -9.454 4.276 -15.652 -1.333 3.221 1.630 H36 W12 69 W12 H37 H37 H 0 1 N N N -5.091 2.493 -11.807 -4.088 -1.847 0.218 H37 W12 70 W12 H38 H38 H 0 1 N N N -6.331 1.197 -11.718 -4.777 -0.806 -1.051 H38 W12 71 W12 H39 H39 H 0 1 N N N -4.373 -1.156 -13.483 -5.616 -2.702 1.924 H39 W12 72 W12 H40 H40 H 0 1 N N N -2.842 0.905 -9.568 -8.725 -2.357 -0.286 H40 W12 73 W12 H41 H41 H 0 1 N N N -2.570 1.821 -11.090 -8.302 -4.004 -0.812 H41 W12 74 W12 H42 H42 H 0 1 N N N -4.155 1.923 -10.251 -8.026 -3.510 0.876 H42 W12 75 # 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 W12 C28 C26 SING N N 1 W12 C15 C14 DOUB Y N 2 W12 C15 C16 SING Y N 3 W12 C14 C13 SING Y N 4 W12 C12 C26 SING N N 5 W12 C12 C10 SING N N 6 W12 C27 C25 SING N N 7 W12 C11 C10 SING N N 8 W12 C11 C25 SING N N 9 W12 C10 C13 SING N N 10 W12 C10 C7 SING N N 11 W12 C13 C18 DOUB Y N 12 W12 O04 C16 SING N N 13 W12 O04 C19 SING N N 14 W12 C16 C17 DOUB Y N 15 W12 O05 C20 SING N N 16 W12 C20 C19 SING N N 17 W12 C20 C21 SING N N 18 W12 C18 C17 SING Y N 19 W12 C7 C8 DOUB Y N 20 W12 C7 C6 SING Y N 21 W12 C8 C9 SING Y N 22 W12 C22 C21 SING N N 23 W12 C6 C5 DOUB Y N 24 W12 C21 C24 SING N N 25 W12 C21 C23 SING N N 26 W12 C9 C4 DOUB Y N 27 W12 C5 C4 SING Y N 28 W12 C4 O03 SING N N 29 W12 O01 C1 SING N N 30 W12 C2 O02 SING N N 31 W12 C2 C1 SING N N 32 W12 C2 C3 SING N N 33 W12 O03 C3 SING N N 34 W12 C5 H1 SING N N 35 W12 C6 H2 SING N N 36 W12 C8 H3 SING N N 37 W12 C15 H4 SING N N 38 W12 C11 H5 SING N N 39 W12 C11 H6 SING N N 40 W12 C20 H7 SING N N 41 W12 C22 H8 SING N N 42 W12 C22 H9 SING N N 43 W12 C22 H10 SING N N 44 W12 C24 H11 SING N N 45 W12 C24 H12 SING N N 46 W12 C24 H13 SING N N 47 W12 C26 H14 SING N N 48 W12 C26 H15 SING N N 49 W12 C28 H16 SING N N 50 W12 C28 H17 SING N N 51 W12 C28 H18 SING N N 52 W12 O01 H19 SING N N 53 W12 C1 H20 SING N N 54 W12 C1 H21 SING N N 55 W12 C2 H22 SING N N 56 W12 O02 H23 SING N N 57 W12 C3 H24 SING N N 58 W12 C3 H25 SING N N 59 W12 C9 H26 SING N N 60 W12 C25 H27 SING N N 61 W12 C25 H28 SING N N 62 W12 C27 H29 SING N N 63 W12 C27 H30 SING N N 64 W12 C27 H31 SING N N 65 W12 C12 H32 SING N N 66 W12 C12 H33 SING N N 67 W12 C18 H34 SING N N 68 W12 C17 H35 SING N N 69 W12 C14 H36 SING N N 70 W12 C19 H37 SING N N 71 W12 C19 H38 SING N N 72 W12 O05 H39 SING N N 73 W12 C23 H40 SING N N 74 W12 C23 H41 SING N N 75 W12 C23 H42 SING N N 76 # 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 W12 SMILES ACDLabs 12.01 "O(c1ccc(cc1)C(c2ccc(OCC(O)C(C)(C)C)cc2)(CCC)CCC)CC(O)CO" W12 InChI InChI 1.03 "InChI=1S/C28H42O5/c1-6-16-28(17-7-2,21-8-12-24(13-9-21)32-19-23(30)18-29)22-10-14-25(15-11-22)33-20-26(31)27(3,4)5/h8-15,23,26,29-31H,6-7,16-20H2,1-5H3/t23-,26-/m0/s1" W12 InChIKey InChI 1.03 PJASVJJQJUYPCG-OZXSUGGESA-N W12 SMILES_CANONICAL CACTVS 3.370 "CCCC(CCC)(c1ccc(OC[C@@H](O)CO)cc1)c2ccc(OC[C@H](O)C(C)(C)C)cc2" W12 SMILES CACTVS 3.370 "CCCC(CCC)(c1ccc(OC[CH](O)CO)cc1)c2ccc(OC[CH](O)C(C)(C)C)cc2" W12 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCC(CCC)(c1ccc(cc1)OC[C@H](CO)O)c2ccc(cc2)OC[C@@H](C(C)(C)C)O" W12 SMILES "OpenEye OEToolkits" 1.7.6 "CCCC(CCC)(c1ccc(cc1)OCC(CO)O)c2ccc(cc2)OCC(C(C)(C)C)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 W12 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-3-{4-[4-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)heptan-4-yl]phenoxy}propane-1,2-diol" W12 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-3-[4-[4-[4-[(2R)-3,3-dimethyl-2-oxidanyl-butoxy]phenyl]heptan-4-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 W12 "Create component" 2012-11-08 PDBJ W12 "Initial release" 2013-10-09 RCSB #