data_DS3 # _chem_comp.id DS3 _chem_comp.name "5-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}pentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H44 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-07 _chem_comp.pdbx_modified_date 2011-10-28 _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 484.667 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DS3 _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 3AZ2 _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 DS3 C1 C1 C 0 1 Y N N 13.765 18.916 33.833 -3.086 0.143 -0.081 C1 DS3 1 DS3 O1 O1 O 0 1 N N N 13.692 12.053 36.829 -10.449 -0.068 -0.246 O1 DS3 2 DS3 C2 C2 C 0 1 Y N N 14.538 19.712 33.010 -1.810 0.685 -0.026 C2 DS3 3 DS3 O2 O2 O 0 1 N N N 12.765 14.368 37.170 -11.483 1.884 -0.164 O2 DS3 4 DS3 C3 C3 C 0 1 Y N N 14.180 21.094 32.859 -0.707 -0.146 -0.041 C3 DS3 5 DS3 C4 C4 C 0 1 Y N N 13.108 21.699 33.603 -0.873 -1.516 -0.112 C4 DS3 6 DS3 C5 C5 C 0 1 Y N N 12.354 20.837 34.470 -2.144 -2.059 -0.168 C5 DS3 7 DS3 C6 C6 C 0 1 Y N N 12.683 19.470 34.554 -3.250 -1.233 -0.152 C6 DS3 8 DS3 C10 C10 C 0 1 N N N 12.920 23.230 33.520 0.333 -2.420 -0.128 C10 DS3 9 DS3 C11 C11 C 0 1 Y N N 11.441 23.693 33.505 1.574 -1.607 0.135 C11 DS3 10 DS3 C12 C12 C 0 1 N N N 13.552 23.910 32.258 0.184 -3.489 0.957 C12 DS3 11 DS3 C13 C13 C 0 1 N N N 13.805 23.818 34.723 0.445 -3.095 -1.497 C13 DS3 12 DS3 C14 C14 C 0 1 N N N 13.366 23.469 36.149 0.434 -2.029 -2.594 C14 DS3 13 DS3 C20 C20 C 0 1 N N N 13.040 23.546 30.870 -0.066 -2.814 2.307 C20 DS3 14 DS3 C26 C26 C 0 1 Y N N 11.076 24.903 34.134 1.660 -0.827 1.273 C26 DS3 15 DS3 C27 C27 C 0 1 Y N N 9.751 25.407 34.116 2.797 -0.081 1.516 C27 DS3 16 DS3 C28 C28 C 0 1 Y N N 8.813 24.637 33.415 3.853 -0.115 0.617 C28 DS3 17 DS3 C29 C29 C 0 1 Y N N 9.140 23.422 32.772 3.764 -0.898 -0.524 C29 DS3 18 DS3 C30 C30 C 0 1 Y N N 10.452 22.933 32.841 2.628 -1.647 -0.760 C30 DS3 19 DS3 C34 C34 C 0 1 N N N 15.635 19.024 32.201 -1.629 2.179 0.051 C34 DS3 20 DS3 C38 C38 C 0 1 N N N 9.342 26.728 34.826 2.889 0.770 2.757 C38 DS3 21 DS3 O42 O42 O 0 1 N N N 7.546 25.145 33.442 4.972 0.619 0.854 O42 DS3 22 DS3 C43 C43 C 0 1 N N N 6.513 24.168 33.653 6.019 0.536 -0.115 C43 DS3 23 DS3 C44 C44 C 0 1 N N R 5.190 24.881 33.655 7.188 1.423 0.320 C44 DS3 24 DS3 O47 O47 O 0 1 N N N 5.178 25.840 34.591 6.775 2.791 0.314 O47 DS3 25 DS3 C48 C48 C 0 1 N N N 3.994 23.881 33.902 8.356 1.238 -0.650 C48 DS3 26 DS3 C50 C50 C 0 1 N N N 2.760 24.692 33.439 7.915 1.631 -2.061 C50 DS3 27 DS3 C54 C54 C 0 1 N N N 3.909 23.429 35.372 9.525 2.125 -0.215 C54 DS3 28 DS3 C58 C58 C 0 1 N N N 3.989 22.686 32.934 8.798 -0.227 -0.643 C58 DS3 29 DS3 O62 O62 O 0 1 N N N 13.914 17.563 34.110 -4.173 0.958 -0.061 O62 DS3 30 DS3 C63 C63 C 0 1 N N N 13.886 16.849 35.370 -5.456 0.330 -0.121 C63 DS3 31 DS3 C64 C64 C 0 1 N N N 14.409 15.442 34.899 -6.549 1.400 -0.087 C64 DS3 32 DS3 C65 C65 C 0 1 N N N 13.541 14.504 34.090 -7.922 0.728 -0.151 C65 DS3 33 DS3 C66 C66 C 0 1 N N N 13.134 13.215 34.825 -9.016 1.798 -0.117 C66 DS3 34 DS3 C67 C67 C 0 1 N N N 13.161 13.279 36.347 -10.368 1.136 -0.181 C67 DS3 35 DS3 HO2 HO2 H 0 1 N N N 12.911 14.146 38.082 -12.327 1.414 -0.207 HO2 DS3 36 DS3 H3 H3 H 0 1 N N N 14.736 21.702 32.161 0.287 0.276 0.002 H3 DS3 37 DS3 H5 H5 H 0 1 N N N 11.538 21.235 35.055 -2.271 -3.130 -0.223 H5 DS3 38 DS3 H6 H6 H 0 1 N N N 12.091 18.826 35.188 -4.242 -1.657 -0.195 H6 DS3 39 DS3 H12 H12 H 0 1 N N N 13.383 24.991 32.374 -0.657 -4.139 0.714 H12 DS3 40 DS3 H12A H12A H 0 0 N N N 14.620 23.647 32.270 1.097 -4.082 1.011 H12A DS3 41 DS3 H13 H13 H 0 1 N N N 14.824 23.424 34.595 1.377 -3.659 -1.548 H13 DS3 42 DS3 H13A H13A H 0 0 N N N 13.776 24.914 34.637 -0.397 -3.772 -1.639 H13A DS3 43 DS3 H14 H14 H 0 1 N N N 14.056 23.933 36.869 -0.460 -1.413 -2.493 H14 DS3 44 DS3 H14A H14A H 0 0 N N N 12.347 23.846 36.321 1.320 -1.401 -2.500 H14A DS3 45 DS3 H14B H14B H 0 0 N N N 13.380 22.377 36.280 0.434 -2.512 -3.571 H14B DS3 46 DS3 H20 H20 H 0 1 N N N 13.596 24.117 30.112 0.818 -2.247 2.599 H20 DS3 47 DS3 H20A H20A H 0 0 N N N 13.185 22.469 30.697 -0.919 -2.139 2.223 H20A DS3 48 DS3 H20B H20B H 0 0 N N N 11.969 23.789 30.799 -0.277 -3.574 3.059 H20B DS3 49 DS3 H26 H26 H 0 1 N N N 11.838 25.468 34.650 0.837 -0.801 1.972 H26 DS3 50 DS3 H29 H29 H 0 1 N N N 8.384 22.873 32.231 4.585 -0.926 -1.226 H29 DS3 51 DS3 H30 H30 H 0 1 N N N 10.704 21.984 32.391 2.560 -2.261 -1.646 H30 DS3 52 DS3 H34 H34 H 0 1 N N N 15.217 18.659 31.251 -1.608 2.490 1.095 H34 DS3 53 DS3 H34A H34A H 0 0 N N N 16.442 19.742 31.994 -0.690 2.456 -0.429 H34A DS3 54 DS3 H34B H34B H 0 0 N N N 16.036 18.176 32.775 -2.456 2.672 -0.459 H34B DS3 55 DS3 H38 H38 H 0 1 N N N 9.458 27.571 34.129 3.321 0.184 3.568 H38 DS3 56 DS3 H38A H38A H 0 0 N N N 8.293 26.661 35.149 3.521 1.636 2.557 H38A DS3 57 DS3 H38B H38B H 0 0 N N N 9.986 26.887 35.703 1.892 1.106 3.042 H38B DS3 58 DS3 H43 H43 H 0 1 N N N 6.534 23.419 32.847 6.358 -0.497 -0.195 H43 DS3 59 DS3 H43A H43A H 0 0 N N N 6.667 23.661 34.617 5.647 0.873 -1.082 H43A DS3 60 DS3 H44 H44 H 0 1 N N N 5.058 25.337 32.663 7.502 1.143 1.326 H44 DS3 61 DS3 HO47 HO47 H 0 0 N N N 4.337 26.282 34.581 6.481 3.109 -0.551 HO47 DS3 62 DS3 H50 H50 H 0 1 N N N 1.852 24.084 33.567 7.600 2.675 -2.066 H50 DS3 63 DS3 H50A H50A H 0 0 N N N 2.676 25.608 34.042 8.748 1.500 -2.752 H50A DS3 64 DS3 H50B H50B H 0 0 N N N 2.875 24.960 32.378 7.083 0.999 -2.371 H50B DS3 65 DS3 H54 H54 H 0 1 N N N 3.064 22.736 35.495 9.839 1.845 0.790 H54 DS3 66 DS3 H54A H54A H 0 0 N N N 4.843 22.921 35.654 10.357 1.994 -0.906 H54A DS3 67 DS3 H54B H54B H 0 0 N N N 3.760 24.307 36.017 9.210 3.169 -0.220 H54B DS3 68 DS3 H58 H58 H 0 1 N N N 3.134 22.033 33.161 7.966 -0.859 -0.952 H58 DS3 69 DS3 H58A H58A H 0 0 N N N 3.906 23.052 31.900 9.631 -0.358 -1.334 H58A DS3 70 DS3 H58B H58B H 0 0 N N N 4.924 22.118 33.048 9.113 -0.507 0.363 H58B DS3 71 DS3 H63 H63 H 0 1 N N N 14.530 17.309 36.134 -5.537 -0.243 -1.044 H63 DS3 72 DS3 H63A H63A H 0 0 N N N 12.879 16.803 35.811 -5.574 -0.337 0.733 H63A DS3 73 DS3 H64 H64 H 0 1 N N N 15.288 15.648 34.271 -6.468 1.973 0.837 H64 DS3 74 DS3 H64A H64A H 0 0 N N N 14.657 14.895 35.820 -6.431 2.068 -0.940 H64A DS3 75 DS3 H65 H65 H 0 1 N N N 12.621 15.044 33.823 -8.003 0.155 -1.075 H65 DS3 76 DS3 H65A H65A H 0 0 N N N 14.105 14.215 33.191 -8.040 0.060 0.702 H65A DS3 77 DS3 H66 H66 H 0 1 N N N 12.103 12.977 34.525 -8.935 2.371 0.806 H66 DS3 78 DS3 H66A H66A H 0 0 N N N 13.836 12.426 34.517 -8.898 2.465 -0.971 H66A DS3 79 # 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 DS3 C1 C2 DOUB Y N 1 DS3 C1 C6 SING Y N 2 DS3 C1 O62 SING N N 3 DS3 O1 C67 DOUB N N 4 DS3 C2 C3 SING Y N 5 DS3 C2 C34 SING N N 6 DS3 O2 C67 SING N N 7 DS3 C3 C4 DOUB Y N 8 DS3 C4 C5 SING Y N 9 DS3 C4 C10 SING N N 10 DS3 C5 C6 DOUB Y N 11 DS3 C10 C11 SING N N 12 DS3 C10 C12 SING N N 13 DS3 C10 C13 SING N N 14 DS3 C11 C26 DOUB Y N 15 DS3 C11 C30 SING Y N 16 DS3 C12 C20 SING N N 17 DS3 C13 C14 SING N N 18 DS3 C26 C27 SING Y N 19 DS3 C27 C28 DOUB Y N 20 DS3 C27 C38 SING N N 21 DS3 C28 C29 SING Y N 22 DS3 C28 O42 SING N N 23 DS3 C29 C30 DOUB Y N 24 DS3 O42 C43 SING N N 25 DS3 C43 C44 SING N N 26 DS3 C44 O47 SING N N 27 DS3 C44 C48 SING N N 28 DS3 C48 C50 SING N N 29 DS3 C48 C54 SING N N 30 DS3 C48 C58 SING N N 31 DS3 O62 C63 SING N N 32 DS3 C63 C64 SING N N 33 DS3 C64 C65 SING N N 34 DS3 C65 C66 SING N N 35 DS3 C66 C67 SING N N 36 DS3 O2 HO2 SING N N 37 DS3 C3 H3 SING N N 38 DS3 C5 H5 SING N N 39 DS3 C6 H6 SING N N 40 DS3 C12 H12 SING N N 41 DS3 C12 H12A SING N N 42 DS3 C13 H13 SING N N 43 DS3 C13 H13A SING N N 44 DS3 C14 H14 SING N N 45 DS3 C14 H14A SING N N 46 DS3 C14 H14B SING N N 47 DS3 C20 H20 SING N N 48 DS3 C20 H20A SING N N 49 DS3 C20 H20B SING N N 50 DS3 C26 H26 SING N N 51 DS3 C29 H29 SING N N 52 DS3 C30 H30 SING N N 53 DS3 C34 H34 SING N N 54 DS3 C34 H34A SING N N 55 DS3 C34 H34B SING N N 56 DS3 C38 H38 SING N N 57 DS3 C38 H38A SING N N 58 DS3 C38 H38B SING N N 59 DS3 C43 H43 SING N N 60 DS3 C43 H43A SING N N 61 DS3 C44 H44 SING N N 62 DS3 O47 HO47 SING N N 63 DS3 C50 H50 SING N N 64 DS3 C50 H50A SING N N 65 DS3 C50 H50B SING N N 66 DS3 C54 H54 SING N N 67 DS3 C54 H54A SING N N 68 DS3 C54 H54B SING N N 69 DS3 C58 H58 SING N N 70 DS3 C58 H58A SING N N 71 DS3 C58 H58B SING N N 72 DS3 C63 H63 SING N N 73 DS3 C63 H63A SING N N 74 DS3 C64 H64 SING N N 75 DS3 C64 H64A SING N N 76 DS3 C65 H65 SING N N 77 DS3 C65 H65A SING N N 78 DS3 C66 H66 SING N N 79 DS3 C66 H66A SING N N 80 # 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 DS3 SMILES ACDLabs 12.01 "O=C(O)CCCCOc1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(CC)CC" DS3 InChI InChI 1.03 "InChI=1S/C30H44O5/c1-8-30(9-2,23-13-15-25(21(3)18-23)34-17-11-10-12-28(32)33)24-14-16-26(22(4)19-24)35-20-27(31)29(5,6)7/h13-16,18-19,27,31H,8-12,17,20H2,1-7H3,(H,32,33)/t27-/m0/s1" DS3 InChIKey InChI 1.03 CWFBRPYCPUENQV-MHZLTWQESA-N DS3 SMILES_CANONICAL CACTVS 3.370 "CCC(CC)(c1ccc(OCCCCC(O)=O)c(C)c1)c2ccc(OC[C@H](O)C(C)(C)C)c(C)c2" DS3 SMILES CACTVS 3.370 "CCC(CC)(c1ccc(OCCCCC(O)=O)c(C)c1)c2ccc(OC[CH](O)C(C)(C)C)c(C)c2" DS3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCC(CC)(c1ccc(c(c1)C)OCCCCC(=O)O)c2ccc(c(c2)C)OC[C@@H](C(C)(C)C)O" DS3 SMILES "OpenEye OEToolkits" 1.7.2 "CCC(CC)(c1ccc(c(c1)C)OCCCCC(=O)O)c2ccc(c(c2)C)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 DS3 "SYSTEMATIC NAME" ACDLabs 12.01 "5-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}pentanoic acid" DS3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "5-[4-[3-[4-[(2R)-3,3-dimethyl-2-oxidanyl-butoxy]-3-methyl-phenyl]pentan-3-yl]-2-methyl-phenoxy]pentanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DS3 "Create component" 2011-06-07 PDBJ #