data_YR3 # _chem_comp.id YR3 _chem_comp.name "(2S)-3-{4-[1-ethyl-1-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propyl]-2-methylphenoxy}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 "(2S)-3-[4-(3-{4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}pentan-3-yl)-2-methylphenoxy]propane-1,2-diol" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-01-17 _chem_comp.pdbx_modified_date 2021-03-13 _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 YR3 _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 2ZFX _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 YR3 C1 C1 C 0 1 Y N N 9.888 11.955 9.985 -2.811 -0.251 0.175 C1 YR3 1 YR3 C2 C2 C 0 1 Y N N 9.308 11.286 11.062 -4.048 0.373 0.250 C2 YR3 2 YR3 C3 C3 C 0 1 Y N N 9.913 10.002 11.537 -4.123 1.757 0.292 C3 YR3 3 YR3 C4 C4 C 0 1 Y N N 11.029 9.513 10.880 -2.966 2.512 0.258 C4 YR3 4 YR3 C5 C5 C 0 1 Y N N 11.585 10.163 9.775 -1.735 1.888 0.183 C5 YR3 5 YR3 C6 C6 C 0 1 Y N N 11.019 11.393 9.359 -1.657 0.508 0.142 C6 YR3 6 YR3 C7 C7 C 0 1 N N N 12.847 9.555 9.137 -0.474 2.714 0.145 C7 YR3 7 YR3 C8 C8 C 0 1 Y N N 13.041 9.823 7.651 0.705 1.817 -0.131 C8 YR3 8 YR3 C9 C9 C 0 1 N N N 12.946 8.014 9.337 -0.586 3.764 -0.962 C9 YR3 9 YR3 C10 C10 C 0 1 N N N 14.006 10.169 9.965 -0.281 3.411 1.493 C10 YR3 10 YR3 C11 C11 C 0 1 N N N 14.256 11.682 9.836 -0.329 2.373 2.616 C11 YR3 11 YR3 C12 C12 C 0 1 N N N 12.098 7.098 8.459 -0.916 3.076 -2.288 C12 YR3 12 YR3 C13 C13 C 0 1 Y N N 14.335 9.998 7.128 0.710 1.007 -1.251 C13 YR3 13 YR3 C14 C14 C 0 1 Y N N 14.538 10.238 5.776 1.790 0.184 -1.505 C14 YR3 14 YR3 C15 C15 C 0 1 Y N N 13.358 10.284 4.883 2.871 0.172 -0.636 C15 YR3 15 YR3 O33 O33 O 0 1 N N N 14.082 12.265 1.416 5.612 -2.905 -0.339 O33 YR3 16 YR3 C22 C22 C 0 1 N N R 12.928 11.379 1.359 6.110 -1.567 -0.390 C22 YR3 17 YR3 C23 C23 C 0 1 N N N 11.844 11.927 0.423 7.315 -1.435 0.544 C23 YR3 18 YR3 C26 C26 C 0 1 N N N 10.527 11.174 0.626 8.412 -2.404 0.100 C26 YR3 19 YR3 C25 C25 C 0 1 N N N 11.577 13.418 0.602 7.847 -0.001 0.489 C25 YR3 20 YR3 C24 C24 C 0 1 N N N 12.353 11.692 -0.989 6.889 -1.767 1.975 C24 YR3 21 YR3 C21 C21 C 0 1 N N N 12.444 11.070 2.781 5.012 -0.598 0.054 C21 YR3 22 YR3 O20 O20 O 0 1 N N N 13.530 10.517 3.537 3.935 -0.637 -0.884 O20 YR3 23 YR3 C18 C18 C 0 1 N N N 15.921 10.438 5.213 1.794 -0.699 -2.726 C18 YR3 24 YR3 C16 C16 C 0 1 Y N N 12.086 10.098 5.431 2.864 0.986 0.487 C16 YR3 25 YR3 C17 C17 C 0 1 Y N N 11.938 9.876 6.788 1.784 1.811 0.735 C17 YR3 26 YR3 C19 C19 C 0 1 N N N 9.340 9.226 12.706 -5.465 2.438 0.373 C19 YR3 27 YR3 O27 O27 O 0 1 N N N 8.231 11.797 11.730 -5.184 -0.372 0.283 O27 YR3 28 YR3 C28 C28 C 0 1 N N N 8.524 12.263 13.050 -5.031 -1.792 0.237 C28 YR3 29 YR3 C29 C29 C 0 1 N N S 7.540 13.300 13.563 -6.409 -2.455 0.283 C29 YR3 30 YR3 O32 O32 O 0 1 N N N 7.480 14.405 12.652 -7.141 -2.115 -0.896 O32 YR3 31 YR3 C30 C30 C 0 1 N N N 6.168 12.653 13.765 -6.242 -3.974 0.359 C30 YR3 32 YR3 O31 O31 O 0 1 N N N 5.159 13.641 14.027 -7.523 -4.587 0.519 O31 YR3 33 YR3 H1 H1 H 0 1 N N N 9.477 12.890 9.635 -2.750 -1.329 0.147 H1 YR3 34 YR3 H4 H4 H 0 1 N N N 11.485 8.600 11.233 -3.024 3.590 0.290 H4 YR3 35 YR3 H6 H6 H 0 1 N N N 11.471 11.920 8.531 -0.694 0.024 0.083 H6 YR3 36 YR3 H9 H9 H 0 1 N N N 13.995 7.743 9.147 -1.377 4.471 -0.713 H9 YR3 37 YR3 H9A H9A H 0 1 N N N 12.558 7.848 10.353 0.361 4.297 -1.054 H9A YR3 38 YR3 H10 H10 H 0 1 N N N 13.779 9.973 11.023 0.685 3.916 1.505 H10 YR3 39 YR3 H10A H10A H 0 0 N N N 14.917 9.697 9.568 -1.076 4.143 1.640 H10A YR3 40 YR3 H11 H11 H 0 1 N N N 14.316 12.131 10.838 -1.262 1.813 2.554 H11 YR3 41 YR3 H11A H11A H 0 0 N N N 15.202 11.853 9.301 0.513 1.689 2.513 H11A YR3 42 YR3 H11B H11B H 0 0 N N N 13.429 12.144 9.276 -0.271 2.878 3.580 H11B YR3 43 YR3 H12 H12 H 0 1 N N N 11.894 7.595 7.499 -1.099 3.830 -3.053 H12 YR3 44 YR3 H12A H12A H 0 0 N N N 12.641 6.159 8.277 -0.077 2.448 -2.589 H12A YR3 45 YR3 H12B H12B H 0 0 N N N 11.148 6.880 8.968 -1.806 2.459 -2.165 H12B YR3 46 YR3 H13 H13 H 0 1 N N N 15.186 9.945 7.791 -0.132 1.018 -1.928 H13 YR3 47 YR3 HO33 HO33 H 0 0 N N N 14.378 12.458 0.534 5.324 -3.185 0.540 HO33 YR3 48 YR3 H22 H22 H 0 1 N N N 13.217 10.417 0.911 6.413 -1.330 -1.410 H22 YR3 49 YR3 H26 H26 H 0 1 N N N 10.369 10.993 1.700 8.715 -2.167 -0.920 H26 YR3 50 YR3 H26A H26A H 0 0 N N N 9.696 11.776 0.229 9.271 -2.309 0.765 H26A YR3 51 YR3 H26B H26B H 0 0 N N N 10.570 10.212 0.095 8.033 -3.425 0.139 H26B YR3 52 YR3 H25 H25 H 0 1 N N N 11.513 13.653 1.675 7.065 0.689 0.805 H25 YR3 53 YR3 H25A H25A H 0 0 N N N 12.397 13.994 0.149 8.705 0.093 1.155 H25A YR3 54 YR3 H25B H25B H 0 0 N N N 10.628 13.682 0.112 8.150 0.235 -0.530 H25B YR3 55 YR3 H24 H24 H 0 1 N N N 11.501 11.635 -1.682 6.510 -2.788 2.014 H24 YR3 56 YR3 H24A H24A H 0 0 N N N 13.011 12.523 -1.284 7.747 -1.673 2.641 H24A YR3 57 YR3 H24B H24B H 0 0 N N N 12.916 10.748 -1.023 6.107 -1.076 2.291 H24B YR3 58 YR3 H21 H21 H 0 1 N N N 12.094 11.996 3.261 4.647 -0.889 1.039 H21 YR3 59 YR3 H21A H21A H 0 0 N N N 11.615 10.348 2.741 5.417 0.413 0.100 H21A YR3 60 YR3 H18 H18 H 0 1 N N N 15.867 10.487 4.115 2.239 -0.161 -3.563 H18 YR3 61 YR3 H18A H18A H 0 0 N N N 16.343 11.377 5.601 2.375 -1.599 -2.522 H18A YR3 62 YR3 H18B H18B H 0 0 N N N 16.563 9.596 5.511 0.770 -0.977 -2.977 H18B YR3 63 YR3 H16 H16 H 0 1 N N N 11.215 10.128 4.793 3.704 0.978 1.166 H16 YR3 64 YR3 H17 H17 H 0 1 N N N 10.946 9.740 7.193 1.780 2.448 1.607 H17 YR3 65 YR3 H19 H19 H 0 1 N N N 9.201 8.174 12.416 -5.741 2.574 1.419 H19 YR3 66 YR3 H19A H19A H 0 0 N N N 10.033 9.283 13.558 -5.410 3.410 -0.117 H19A YR3 67 YR3 H19B H19B H 0 0 N N N 8.370 9.658 12.992 -6.215 1.822 -0.123 H19B YR3 68 YR3 H28 H28 H 0 1 N N N 8.497 11.400 13.731 -4.524 -2.073 -0.686 H28 YR3 69 YR3 H28A H28A H 0 0 N N N 9.512 12.745 13.012 -4.440 -2.122 1.091 H28A YR3 70 YR3 H29 H29 H 0 1 N N N 7.876 13.687 14.536 -6.952 -2.105 1.161 H29 YR3 71 YR3 HO32 HO32 H 0 0 N N N 7.467 15.219 13.141 -6.716 -2.397 -1.718 HO32 YR3 72 YR3 H30 H30 H 0 1 N N N 5.897 12.101 12.853 -5.779 -4.335 -0.559 H30 YR3 73 YR3 H30A H30A H 0 0 N N N 6.226 11.976 14.630 -5.608 -4.228 1.209 H30A YR3 74 YR3 HO31 HO31 H 0 0 N N N 5.161 13.859 14.952 -7.492 -5.552 0.575 HO31 YR3 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 YR3 C1 C2 DOUB Y N 1 YR3 C1 C6 SING Y N 2 YR3 C2 C3 SING Y N 3 YR3 C2 O27 SING N N 4 YR3 C3 C4 DOUB Y N 5 YR3 C3 C19 SING N N 6 YR3 C4 C5 SING Y N 7 YR3 C5 C6 DOUB Y N 8 YR3 C5 C7 SING N N 9 YR3 C7 C8 SING N N 10 YR3 C7 C9 SING N N 11 YR3 C7 C10 SING N N 12 YR3 C8 C13 DOUB Y N 13 YR3 C8 C17 SING Y N 14 YR3 C9 C12 SING N N 15 YR3 C10 C11 SING N N 16 YR3 C13 C14 SING Y N 17 YR3 C14 C15 DOUB Y N 18 YR3 C14 C18 SING N N 19 YR3 C15 O20 SING N N 20 YR3 C15 C16 SING Y N 21 YR3 O33 C22 SING N N 22 YR3 C22 C23 SING N N 23 YR3 C22 C21 SING N N 24 YR3 C23 C26 SING N N 25 YR3 C23 C25 SING N N 26 YR3 C23 C24 SING N N 27 YR3 C21 O20 SING N N 28 YR3 C16 C17 DOUB Y N 29 YR3 O27 C28 SING N N 30 YR3 C28 C29 SING N N 31 YR3 C29 O32 SING N N 32 YR3 C29 C30 SING N N 33 YR3 C30 O31 SING N N 34 YR3 C1 H1 SING N N 35 YR3 C4 H4 SING N N 36 YR3 C6 H6 SING N N 37 YR3 C9 H9 SING N N 38 YR3 C9 H9A SING N N 39 YR3 C10 H10 SING N N 40 YR3 C10 H10A SING N N 41 YR3 C11 H11 SING N N 42 YR3 C11 H11A SING N N 43 YR3 C11 H11B SING N N 44 YR3 C12 H12 SING N N 45 YR3 C12 H12A SING N N 46 YR3 C12 H12B SING N N 47 YR3 C13 H13 SING N N 48 YR3 O33 HO33 SING N N 49 YR3 C22 H22 SING N N 50 YR3 C26 H26 SING N N 51 YR3 C26 H26A SING N N 52 YR3 C26 H26B SING N N 53 YR3 C25 H25 SING N N 54 YR3 C25 H25A SING N N 55 YR3 C25 H25B SING N N 56 YR3 C24 H24 SING N N 57 YR3 C24 H24A SING N N 58 YR3 C24 H24B SING N N 59 YR3 C21 H21 SING N N 60 YR3 C21 H21A SING N N 61 YR3 C18 H18 SING N N 62 YR3 C18 H18A SING N N 63 YR3 C18 H18B SING N N 64 YR3 C16 H16 SING N N 65 YR3 C17 H17 SING N N 66 YR3 C19 H19 SING N N 67 YR3 C19 H19A SING N N 68 YR3 C19 H19B SING N N 69 YR3 C28 H28 SING N N 70 YR3 C28 H28A SING N N 71 YR3 C29 H29 SING N N 72 YR3 O32 HO32 SING N N 73 YR3 C30 H30 SING N N 74 YR3 C30 H30A SING N N 75 YR3 O31 HO31 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 YR3 SMILES ACDLabs 10.04 "O(c1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(CC)CC)CC(O)CO" YR3 SMILES_CANONICAL CACTVS 3.341 "CCC(CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c2ccc(OC[C@H](O)C(C)(C)C)c(C)c2" YR3 SMILES CACTVS 3.341 "CCC(CC)(c1ccc(OC[CH](O)CO)c(C)c1)c2ccc(OC[CH](O)C(C)(C)C)c(C)c2" YR3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCC(CC)(c1ccc(c(c1)C)OC[C@H](CO)O)c2ccc(c(c2)C)OC[C@@H](C(C)(C)C)O" YR3 SMILES "OpenEye OEToolkits" 1.5.0 "CCC(CC)(c1ccc(c(c1)C)OCC(CO)O)c2ccc(c(c2)C)OCC(C(C)(C)C)O" YR3 InChI InChI 1.03 "InChI=1S/C28H42O5/c1-8-28(9-2,21-10-12-24(19(3)14-21)32-17-23(30)16-29)22-11-13-25(20(4)15-22)33-18-26(31)27(5,6)7/h10-15,23,26,29-31H,8-9,16-18H2,1-7H3/t23-,26-/m0/s1" YR3 InChIKey InChI 1.03 AIKLCYAFOOBGEV-OZXSUGGESA-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 YR3 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-3-{4-[1-ethyl-1-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propyl]-2-methylphenoxy}propane-1,2-diol" YR3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethyl-butoxy]-3-methyl-phenyl]pentan-3-yl]-2-methyl-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 YR3 "Create component" 2008-01-17 PDBJ YR3 "Modify aromatic_flag" 2011-06-04 RCSB YR3 "Modify descriptor" 2011-06-04 RCSB YR3 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id YR3 _pdbx_chem_comp_synonyms.name "(2S)-3-[4-(3-{4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}pentan-3-yl)-2-methylphenoxy]propane-1,2-diol" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##