data_YR4 # _chem_comp.id YR4 _chem_comp.name "(2R)-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}butane-1,4-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H44 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-18 _chem_comp.pdbx_modified_date 2012-02-10 _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 472.657 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YR4 _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 3AUN _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 YR4 C1 C1 C 0 1 Y N N -11.123 11.219 -9.506 -1.469 -0.651 -0.277 C1 YR4 1 YR4 C2 C2 C 0 1 Y N N -9.997 11.765 -10.135 -2.496 0.254 -0.458 C2 YR4 2 YR4 C3 C3 C 0 1 Y N N -9.402 11.052 -11.177 -3.773 -0.048 -0.007 C3 YR4 3 YR4 C4 C4 C 0 1 Y N N -10.022 9.767 -11.631 -4.015 -1.260 0.623 C4 YR4 4 YR4 C5 C5 C 0 1 Y N N -11.131 9.292 -10.973 -2.984 -2.162 0.802 C5 YR4 5 YR4 C6 C6 C 0 1 Y N N -11.701 9.980 -9.886 -1.712 -1.858 0.352 C6 YR4 6 YR4 C7 C7 C 0 1 N N N -12.958 9.411 -9.244 -0.590 -2.844 0.548 C7 YR4 7 YR4 C8 C8 C 0 1 Y N N -13.197 9.772 -7.767 0.725 -2.178 0.234 C8 YR4 8 YR4 C9 C9 C 0 1 Y N N -12.100 9.852 -6.887 1.056 -0.983 0.846 C9 YR4 9 YR4 C10 C10 C 0 1 Y N N -14.499 10.019 -7.261 1.601 -2.765 -0.660 C10 YR4 10 YR4 C11 C11 C 0 1 Y N N -14.705 10.343 -5.920 2.806 -2.156 -0.949 C11 YR4 11 YR4 C12 C12 C 0 1 Y N N -13.530 10.403 -5.024 3.139 -0.954 -0.340 C12 YR4 12 YR4 C13 C13 C 0 1 Y N N -12.250 10.162 -5.542 2.261 -0.370 0.560 C13 YR4 13 YR4 C14 C14 C 0 1 N N N -13.057 7.872 -9.362 -0.583 -3.328 1.999 C14 YR4 14 YR4 C15 C15 C 0 1 N N N -12.021 7.029 -8.624 -0.527 -2.121 2.939 C15 YR4 15 YR4 C16 C16 C 0 1 N N N -14.109 9.933 -10.133 -0.791 -4.039 -0.387 C16 YR4 16 YR4 C17 C17 C 0 1 N N N -14.246 11.454 -10.167 -0.964 -3.540 -1.823 C17 YR4 17 YR4 C18 C18 C 0 1 N N N -9.416 8.966 -12.772 -5.400 -1.591 1.115 C18 YR4 18 YR4 C19 C19 C 0 1 N N N -16.082 10.619 -5.354 3.761 -2.797 -1.924 C19 YR4 19 YR4 O20 O20 O 0 1 N N N -13.701 10.717 -3.702 4.325 -0.353 -0.623 O20 YR4 20 YR4 O21 O21 O 0 1 N N N -8.321 11.555 -11.840 -4.785 0.841 -0.184 O21 YR4 21 YR4 C22 C22 C 0 1 N N N -12.580 11.048 -2.886 4.600 0.882 0.041 C22 YR4 22 YR4 C23 C23 C 0 1 N N R -13.058 11.291 -1.449 5.969 1.403 -0.400 C23 YR4 23 YR4 C24 C24 C 0 1 N N N -11.912 11.737 -0.536 6.210 2.784 0.213 C24 YR4 24 YR4 O25 O25 O 0 1 N N N -14.172 12.222 -1.425 6.987 0.502 0.042 O25 YR4 25 YR4 C26 C26 C 0 1 N N N -12.448 11.593 0.880 6.172 2.679 1.739 C26 YR4 26 YR4 C27 C27 C 0 1 N N N -11.493 13.183 -0.797 7.580 3.306 -0.228 C27 YR4 27 YR4 C28 C28 C 0 1 N N N -10.675 10.850 -0.663 5.121 3.749 -0.260 C28 YR4 28 YR4 C29 C29 C 0 1 N N R -8.669 12.154 -13.106 -4.442 2.115 -0.734 C29 YR4 29 YR4 C30 C30 C 0 1 N N N -7.462 12.287 -14.018 -5.492 3.148 -0.322 C30 YR4 30 YR4 C31 C31 C 0 1 N N N -9.444 13.479 -12.913 -4.394 2.015 -2.260 C31 YR4 31 YR4 C32 C32 C 0 1 N N N -7.357 11.033 -14.907 -5.453 3.339 1.196 C32 YR4 32 YR4 O33 O33 O 0 1 N N N -8.569 14.444 -12.361 -5.702 1.728 -2.759 O33 YR4 33 YR4 O34 O34 O 0 1 N N N -8.498 10.894 -15.782 -6.435 4.304 1.580 O34 YR4 34 YR4 H1 H1 H 0 1 N N N -11.573 11.768 -8.692 -0.476 -0.418 -0.632 H1 YR4 35 YR4 H2 H2 H 0 1 N N N -9.597 12.718 -9.820 -2.305 1.197 -0.949 H2 YR4 36 YR4 H5 H5 H 0 1 N N N -11.578 8.364 -11.299 -3.171 -3.105 1.293 H5 YR4 37 YR4 H9 H9 H 0 1 N N N -11.108 9.666 -7.272 0.372 -0.528 1.547 H9 YR4 38 YR4 H10 H10 H 0 1 N N N -15.347 9.955 -7.927 1.342 -3.701 -1.133 H10 YR4 39 YR4 H13 H13 H 0 1 N N N -11.385 10.217 -4.898 2.518 0.564 1.038 H13 YR4 40 YR4 H14 H14 H 0 1 N N N -14.041 7.586 -8.962 -1.490 -3.900 2.196 H14 YR4 41 YR4 H14A H14A H 0 0 N N N -12.959 7.630 -10.430 0.289 -3.960 2.168 H14A YR4 42 YR4 H15 H15 H 0 1 N N N -12.221 5.962 -8.803 -0.757 -2.441 3.955 H15 YR4 43 YR4 H15A H15A H 0 0 N N N -11.015 7.280 -8.992 0.471 -1.686 2.912 H15A YR4 44 YR4 H15B H15B H 0 0 N N N -12.080 7.237 -7.546 -1.257 -1.378 2.618 H15B YR4 45 YR4 H16 H16 H 0 1 N N N -13.922 9.589 -11.161 0.078 -4.694 -0.332 H16 YR4 46 YR4 H16A H16A H 0 0 N N N -15.050 9.519 -9.742 -1.681 -4.591 -0.084 H16A YR4 47 YR4 H17 H17 H 0 1 N N N -15.086 11.733 -10.821 -1.142 -4.388 -2.483 H17 YR4 48 YR4 H17A H17A H 0 0 N N N -14.434 11.828 -9.150 -1.813 -2.858 -1.870 H17A YR4 49 YR4 H17B H17B H 0 0 N N N -13.317 11.897 -10.555 -0.060 -3.018 -2.137 H17B YR4 50 YR4 H18 H18 H 0 1 N N N -8.670 8.263 -12.372 -5.953 -2.100 0.325 H18 YR4 51 YR4 H18A H18A H 0 0 N N N -10.209 8.404 -13.287 -5.331 -2.241 1.987 H18A YR4 52 YR4 H18B H18B H 0 0 N N N -8.930 9.651 -13.483 -5.919 -0.672 1.387 H18B YR4 53 YR4 H19 H19 H 0 1 N N N -16.527 9.679 -4.996 3.547 -2.438 -2.931 H19 YR4 54 YR4 H19A H19A H 0 0 N N N -15.999 11.327 -4.517 4.784 -2.536 -1.655 H19A YR4 55 YR4 H19B H19B H 0 0 N N N -16.721 11.051 -6.138 3.641 -3.880 -1.891 H19B YR4 56 YR4 H22 H22 H 0 1 N N N -11.857 10.219 -2.899 3.833 1.612 -0.218 H22 YR4 57 YR4 H22A H22A H 0 0 N N N -12.098 11.958 -3.273 4.601 0.723 1.119 H22A YR4 58 YR4 H23 H23 H 0 1 N N N -13.420 10.333 -1.048 5.997 1.478 -1.487 H23 YR4 59 YR4 HO25 HO25 H 0 0 N N N -14.452 12.358 -0.528 7.020 0.387 1.001 HO25 YR4 60 YR4 H26 H26 H 0 1 N N N -11.673 11.898 1.599 6.947 1.992 2.076 H26 YR4 61 YR4 H26A H26A H 0 0 N N N -13.334 12.233 1.003 6.343 3.663 2.175 H26A YR4 62 YR4 H26B H26B H 0 0 N N N -12.724 10.544 1.062 5.196 2.308 2.053 H26B YR4 63 YR4 H27 H27 H 0 1 N N N -10.670 13.455 -0.119 7.608 3.380 -1.315 H27 YR4 64 YR4 H27A H27A H 0 0 N N N -11.158 13.285 -1.840 7.752 4.290 0.209 H27A YR4 65 YR4 H27B H27B H 0 0 N N N -12.349 13.850 -0.620 8.356 2.618 0.109 H27B YR4 66 YR4 H28 H28 H 0 1 N N N -9.889 11.217 0.013 4.146 3.378 0.054 H28 YR4 67 YR4 H28A H28A H 0 0 N N N -10.936 9.816 -0.394 5.293 4.733 0.176 H28A YR4 68 YR4 H28B H28B H 0 0 N N N -10.309 10.878 -1.700 5.149 3.824 -1.347 H28B YR4 69 YR4 H29 H29 H 0 1 N N N -9.359 11.472 -13.624 -3.465 2.421 -0.359 H29 YR4 70 YR4 H30 H30 H 0 1 N N N -7.576 13.179 -14.652 -5.280 4.098 -0.813 H30 YR4 71 YR4 H30A H30A H 0 0 N N N -6.550 12.385 -13.410 -6.481 2.799 -0.619 H30A YR4 72 YR4 H31 H31 H 0 1 N N N -9.820 13.833 -13.884 -4.047 2.961 -2.675 H31 YR4 73 YR4 H31A H31A H 0 0 N N N -10.293 13.316 -12.232 -3.711 1.217 -2.551 H31A YR4 74 YR4 H32 H32 H 0 1 N N N -6.449 11.113 -15.523 -5.666 2.389 1.686 H32 YR4 75 YR4 H32A H32A H 0 0 N N N -7.301 10.146 -14.259 -4.464 3.688 1.492 H32A YR4 76 YR4 HO33 HO33 H 0 0 N N N -9.036 15.262 -12.238 -5.747 1.651 -3.722 HO33 YR4 77 YR4 HO34 HO34 H 0 0 N N N -8.397 10.112 -16.312 -6.466 4.475 2.531 HO34 YR4 78 # 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 YR4 C1 C2 DOUB Y N 1 YR4 C1 C6 SING Y N 2 YR4 C2 C3 SING Y N 3 YR4 C3 C4 DOUB Y N 4 YR4 C3 O21 SING N N 5 YR4 C4 C5 SING Y N 6 YR4 C4 C18 SING N N 7 YR4 C5 C6 DOUB Y N 8 YR4 C6 C7 SING N N 9 YR4 C7 C8 SING N N 10 YR4 C7 C14 SING N N 11 YR4 C7 C16 SING N N 12 YR4 C8 C9 DOUB Y N 13 YR4 C8 C10 SING Y N 14 YR4 C9 C13 SING Y N 15 YR4 C10 C11 DOUB Y N 16 YR4 C11 C12 SING Y N 17 YR4 C11 C19 SING N N 18 YR4 C12 C13 DOUB Y N 19 YR4 C12 O20 SING N N 20 YR4 C14 C15 SING N N 21 YR4 C16 C17 SING N N 22 YR4 O20 C22 SING N N 23 YR4 O21 C29 SING N N 24 YR4 C22 C23 SING N N 25 YR4 C23 C24 SING N N 26 YR4 C23 O25 SING N N 27 YR4 C24 C26 SING N N 28 YR4 C24 C27 SING N N 29 YR4 C24 C28 SING N N 30 YR4 C29 C30 SING N N 31 YR4 C29 C31 SING N N 32 YR4 C30 C32 SING N N 33 YR4 C31 O33 SING N N 34 YR4 C32 O34 SING N N 35 YR4 C1 H1 SING N N 36 YR4 C2 H2 SING N N 37 YR4 C5 H5 SING N N 38 YR4 C9 H9 SING N N 39 YR4 C10 H10 SING N N 40 YR4 C13 H13 SING N N 41 YR4 C14 H14 SING N N 42 YR4 C14 H14A SING N N 43 YR4 C15 H15 SING N N 44 YR4 C15 H15A SING N N 45 YR4 C15 H15B SING N N 46 YR4 C16 H16 SING N N 47 YR4 C16 H16A SING N N 48 YR4 C17 H17 SING N N 49 YR4 C17 H17A SING N N 50 YR4 C17 H17B SING N N 51 YR4 C18 H18 SING N N 52 YR4 C18 H18A SING N N 53 YR4 C18 H18B SING N N 54 YR4 C19 H19 SING N N 55 YR4 C19 H19A SING N N 56 YR4 C19 H19B SING N N 57 YR4 C22 H22 SING N N 58 YR4 C22 H22A SING N N 59 YR4 C23 H23 SING N N 60 YR4 O25 HO25 SING N N 61 YR4 C26 H26 SING N N 62 YR4 C26 H26A SING N N 63 YR4 C26 H26B SING N N 64 YR4 C27 H27 SING N N 65 YR4 C27 H27A SING N N 66 YR4 C27 H27B SING N N 67 YR4 C28 H28 SING N N 68 YR4 C28 H28A SING N N 69 YR4 C28 H28B SING N N 70 YR4 C29 H29 SING N N 71 YR4 C30 H30 SING N N 72 YR4 C30 H30A SING N N 73 YR4 C31 H31 SING N N 74 YR4 C31 H31A SING N N 75 YR4 C32 H32 SING N N 76 YR4 C32 H32A SING N N 77 YR4 O33 HO33 SING N N 78 YR4 O34 HO34 SING N N 79 # 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 YR4 SMILES ACDLabs 12.01 "O(c1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(CC)CC)C(CO)CCO" YR4 SMILES_CANONICAL CACTVS 3.370 "CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c2ccc(O[C@@H](CO)CCO)c(C)c2" YR4 SMILES CACTVS 3.370 "CCC(CC)(c1ccc(OC[CH](O)C(C)(C)C)c(C)c1)c2ccc(O[CH](CO)CCO)c(C)c2" YR4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCC(CC)(c1ccc(c(c1)C)OC[C@@H](C(C)(C)C)O)c2ccc(c(c2)C)O[C@H](CCO)CO" YR4 SMILES "OpenEye OEToolkits" 1.7.0 "CCC(CC)(c1ccc(c(c1)C)OCC(C(C)(C)C)O)c2ccc(c(c2)C)OC(CCO)CO" YR4 InChI InChI 1.03 "InChI=1S/C29H44O5/c1-8-29(9-2,23-11-13-26(21(4)17-23)34-24(18-31)14-15-30)22-10-12-25(20(3)16-22)33-19-27(32)28(5,6)7/h10-13,16-17,24,27,30-32H,8-9,14-15,18-19H2,1-7H3/t24-,27+/m1/s1" YR4 InChIKey InChI 1.03 DKNLNQKPISQAEP-SQHAQQRYSA-N # 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 YR4 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}butane-1,4-diol" YR4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-2-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethyl-butoxy]-3-methyl-phenyl]pentan-3-yl]-2-methyl-phenoxy]butane-1,4-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 YR4 "Create component" 2011-02-18 PDBJ YR4 "Modify aromatic_flag" 2011-06-04 RCSB YR4 "Modify descriptor" 2011-06-04 RCSB #