data_DS2 # _chem_comp.id DS2 _chem_comp.name "{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H38 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 442.588 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DS2 _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 3AZ1 _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 DS2 C1 C1 C 0 1 Y N N 13.576 19.337 33.418 -4.210 0.416 -0.166 C1 DS2 1 DS2 O1 O1 O 0 1 N N N 15.231 17.495 35.577 -8.895 1.540 -0.299 O1 DS2 2 DS2 C2 C2 C 0 1 Y N N 12.494 19.880 34.068 -2.908 0.892 -0.104 C2 DS2 3 DS2 O2 O2 O 0 1 N N N 17.291 17.126 34.211 -7.227 2.986 -0.194 O2 DS2 4 DS2 C3 C3 C 0 1 Y N N 12.293 21.282 33.979 -1.849 0.005 -0.087 C3 DS2 5 DS2 C4 C4 C 0 1 Y N N 13.201 22.176 33.317 -2.086 -1.357 -0.133 C4 DS2 6 DS2 C5 C5 C 0 1 Y N N 14.308 21.561 32.652 -3.382 -1.834 -0.195 C5 DS2 7 DS2 C6 C6 C 0 1 Y N N 14.475 20.163 32.713 -4.444 -0.951 -0.211 C6 DS2 8 DS2 C10 C10 C 0 1 N N N 12.954 23.705 33.369 -0.929 -2.322 -0.115 C10 DS2 9 DS2 C11 C11 C 0 1 Y N N 11.469 24.148 33.377 0.350 -1.569 0.148 C11 DS2 10 DS2 C12 C12 C 0 1 N N N 13.485 24.517 32.144 -1.146 -3.359 0.989 C12 DS2 11 DS2 C13 C13 C 0 1 N N N 13.744 24.125 34.685 -0.834 -3.030 -1.468 C13 DS2 12 DS2 C14 C14 C 0 1 N N N 13.214 23.611 36.051 -0.776 -1.987 -2.586 C14 DS2 13 DS2 C20 C20 C 0 1 N N N 13.160 24.127 30.690 -1.378 -2.644 2.322 C20 DS2 14 DS2 C26 C26 C 0 1 Y N N 11.076 25.332 34.045 0.462 -0.771 1.272 C26 DS2 15 DS2 C27 C27 C 0 1 Y N N 9.751 25.823 34.043 1.633 -0.079 1.515 C27 DS2 16 DS2 C28 C28 C 0 1 Y N N 8.836 25.098 33.254 2.697 -0.186 0.632 C28 DS2 17 DS2 C29 C29 C 0 1 Y N N 9.186 23.926 32.539 2.582 -0.988 -0.495 C29 DS2 18 DS2 C30 C30 C 0 1 Y N N 10.498 23.441 32.614 1.411 -1.682 -0.731 C30 DS2 19 DS2 C34 C34 C 0 1 N N N 11.520 18.944 34.754 -2.650 2.376 -0.055 C34 DS2 20 DS2 C38 C38 C 0 1 N N N 9.340 27.113 34.809 1.754 0.791 2.740 C38 DS2 21 DS2 O42 O42 O 0 1 N N N 7.558 25.615 33.228 3.850 0.493 0.869 O42 DS2 22 DS2 C43 C43 C 0 1 N N N 6.507 24.652 33.314 4.903 0.335 -0.084 C43 DS2 23 DS2 C44 C44 C 0 1 N N R 5.172 25.362 33.373 6.111 1.170 0.349 C44 DS2 24 DS2 O47 O47 O 0 1 N N N 5.219 26.161 34.440 5.770 2.557 0.310 O47 DS2 25 DS2 C48 C48 C 0 1 N N N 4.016 24.319 33.612 7.280 0.905 -0.601 C48 DS2 26 DS2 C50 C50 C 0 1 N N N 2.751 25.108 33.270 6.878 1.291 -2.026 C50 DS2 27 DS2 C54 C54 C 0 1 N N N 4.006 23.774 35.058 8.488 1.739 -0.169 C54 DS2 28 DS2 C58 C58 C 0 1 N N N 3.936 23.141 32.624 7.645 -0.581 -0.559 C58 DS2 29 DS2 O62 O62 O 0 1 N N N 13.945 18.002 33.330 -5.253 1.286 -0.176 O62 DS2 30 DS2 C63 C63 C 0 1 N N N 15.141 17.371 32.856 -6.566 0.725 -0.241 C63 DS2 31 DS2 C64 C64 C 0 1 N N N 15.883 17.335 34.237 -7.587 1.833 -0.243 C64 DS2 32 DS2 HO1 HO1 H 0 1 N N N 15.889 17.430 36.259 -9.512 2.284 -0.298 HO1 DS2 33 DS2 H3 H3 H 0 1 N N N 11.408 21.700 34.435 -0.836 0.375 -0.040 H3 DS2 34 DS2 H5 H5 H 0 1 N N N 15.015 22.167 32.104 -3.564 -2.898 -0.231 H5 DS2 35 DS2 H6 H6 H 0 1 N N N 15.315 19.712 32.206 -5.457 -1.324 -0.259 H6 DS2 36 DS2 H12 H12 H 0 1 N N N 13.081 25.532 32.270 -2.017 -3.969 0.748 H12 DS2 37 DS2 H12A H12A H 0 0 N N N 14.582 24.473 32.219 -0.266 -3.997 1.067 H12A DS2 38 DS2 H13 H13 H 0 1 N N N 14.767 23.737 34.577 0.067 -3.642 -1.495 H13 DS2 39 DS2 H13A H13A H 0 0 N N N 13.721 25.224 34.730 -1.709 -3.664 -1.608 H13A DS2 40 DS2 H14 H14 H 0 1 N N N 13.861 23.983 36.859 -0.790 -2.490 -3.553 H14 DS2 41 DS2 H14A H14A H 0 0 N N N 12.188 23.975 36.206 -1.638 -1.324 -2.510 H14A DS2 42 DS2 H14B H14B H 0 0 N N N 13.218 22.511 36.055 0.140 -1.405 -2.493 H14B DS2 43 DS2 H20 H20 H 0 1 N N N 13.639 24.840 30.003 -1.637 -3.376 3.087 H20 DS2 44 DS2 H20A H20A H 0 0 N N N 13.538 23.114 30.489 -0.469 -2.118 2.615 H20A DS2 45 DS2 H20B H20B H 0 0 N N N 12.071 24.149 30.539 -2.193 -1.928 2.213 H20B DS2 46 DS2 H26 H26 H 0 1 N N N 11.828 25.889 34.584 -0.367 -0.687 1.959 H26 DS2 47 DS2 H29 H29 H 0 1 N N N 8.448 23.411 31.942 3.409 -1.073 -1.185 H29 DS2 48 DS2 H30 H30 H 0 1 N N N 10.771 22.534 32.095 1.323 -2.309 -1.606 H30 DS2 49 DS2 H34 H34 H 0 1 N N N 11.818 18.810 35.804 -2.626 2.707 0.984 H34 DS2 50 DS2 H34A H34A H 0 0 N N N 10.508 19.373 34.712 -1.692 2.594 -0.527 H34A DS2 51 DS2 H34B H34B H 0 0 N N N 11.527 17.970 34.244 -3.444 2.901 -0.585 H34B DS2 52 DS2 H38 H38 H 0 1 N N N 9.478 27.987 34.156 2.145 0.200 3.568 H38 DS2 53 DS2 H38A H38A H 0 0 N N N 8.284 27.041 35.107 2.433 1.618 2.532 H38A DS2 54 DS2 H38B H38B H 0 0 N N N 9.968 27.222 35.706 0.773 1.184 3.005 H38B DS2 55 DS2 H43 H43 H 0 1 N N N 6.536 23.999 32.429 5.189 -0.715 -0.139 H43 DS2 56 DS2 H43A H43A H 0 0 N N N 6.640 24.046 34.222 4.562 0.671 -1.063 H43A DS2 57 DS2 H44 H44 H 0 1 N N N 4.984 25.908 32.437 6.398 0.895 1.364 H44 DS2 58 DS2 HO47 HO47 H 0 0 N N N 4.398 26.632 34.520 5.504 2.872 -0.565 HO47 DS2 59 DS2 H50 H50 H 0 1 N N N 1.869 24.464 33.405 6.618 2.349 -2.056 H50 DS2 60 DS2 H50A H50A H 0 0 N N N 2.673 25.981 33.935 7.711 1.102 -2.703 H50A DS2 61 DS2 H50B H50B H 0 0 N N N 2.801 25.446 32.225 6.017 0.696 -2.334 H50B DS2 62 DS2 H54 H54 H 0 1 N N N 3.184 23.053 35.173 8.775 1.464 0.846 H54 DS2 63 DS2 H54A H54A H 0 0 N N N 4.963 23.275 35.268 9.321 1.550 -0.846 H54A DS2 64 DS2 H54B H54B H 0 0 N N N 3.864 24.607 35.763 8.228 2.797 -0.199 H54B DS2 65 DS2 H58 H58 H 0 1 N N N 3.093 22.489 32.897 6.785 -1.175 -0.867 H58 DS2 66 DS2 H58A H58A H 0 0 N N N 3.786 23.527 31.605 8.479 -0.769 -1.236 H58A DS2 67 DS2 H58B H58B H 0 0 N N N 4.872 22.565 32.664 7.932 -0.856 0.456 H58B DS2 68 DS2 H63 H63 H 0 1 N N N 14.978 16.379 32.409 -6.665 0.138 -1.154 H63 DS2 69 DS2 H63A H63A H 0 0 N N N 15.670 17.941 32.078 -6.729 0.082 0.624 H63A DS2 70 # 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 DS2 C1 C2 DOUB Y N 1 DS2 C1 C6 SING Y N 2 DS2 C1 O62 SING N N 3 DS2 O1 C64 SING N N 4 DS2 C2 C3 SING Y N 5 DS2 C2 C34 SING N N 6 DS2 O2 C64 DOUB N N 7 DS2 C3 C4 DOUB Y N 8 DS2 C4 C5 SING Y N 9 DS2 C4 C10 SING N N 10 DS2 C5 C6 DOUB Y N 11 DS2 C10 C11 SING N N 12 DS2 C10 C12 SING N N 13 DS2 C10 C13 SING N N 14 DS2 C11 C26 DOUB Y N 15 DS2 C11 C30 SING Y N 16 DS2 C12 C20 SING N N 17 DS2 C13 C14 SING N N 18 DS2 C26 C27 SING Y N 19 DS2 C27 C28 DOUB Y N 20 DS2 C27 C38 SING N N 21 DS2 C28 C29 SING Y N 22 DS2 C28 O42 SING N N 23 DS2 C29 C30 DOUB Y N 24 DS2 O42 C43 SING N N 25 DS2 C43 C44 SING N N 26 DS2 C44 O47 SING N N 27 DS2 C44 C48 SING N N 28 DS2 C48 C50 SING N N 29 DS2 C48 C54 SING N N 30 DS2 C48 C58 SING N N 31 DS2 O62 C63 SING N N 32 DS2 C63 C64 SING N N 33 DS2 O1 HO1 SING N N 34 DS2 C3 H3 SING N N 35 DS2 C5 H5 SING N N 36 DS2 C6 H6 SING N N 37 DS2 C12 H12 SING N N 38 DS2 C12 H12A SING N N 39 DS2 C13 H13 SING N N 40 DS2 C13 H13A SING N N 41 DS2 C14 H14 SING N N 42 DS2 C14 H14A SING N N 43 DS2 C14 H14B SING N N 44 DS2 C20 H20 SING N N 45 DS2 C20 H20A SING N N 46 DS2 C20 H20B SING N N 47 DS2 C26 H26 SING N N 48 DS2 C29 H29 SING N N 49 DS2 C30 H30 SING N N 50 DS2 C34 H34 SING N N 51 DS2 C34 H34A SING N N 52 DS2 C34 H34B SING N N 53 DS2 C38 H38 SING N N 54 DS2 C38 H38A SING N N 55 DS2 C38 H38B SING N N 56 DS2 C43 H43 SING N N 57 DS2 C43 H43A SING N N 58 DS2 C44 H44 SING N N 59 DS2 O47 HO47 SING N N 60 DS2 C50 H50 SING N N 61 DS2 C50 H50A SING N N 62 DS2 C50 H50B SING N N 63 DS2 C54 H54 SING N N 64 DS2 C54 H54A SING N N 65 DS2 C54 H54B SING N N 66 DS2 C58 H58 SING N N 67 DS2 C58 H58A SING N N 68 DS2 C58 H58B SING N N 69 DS2 C63 H63 SING N N 70 DS2 C63 H63A SING N N 71 # 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 DS2 SMILES ACDLabs 12.01 "O=C(O)COc1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(CC)CC" DS2 InChI InChI 1.03 "InChI=1S/C27H38O5/c1-8-27(9-2,21-11-13-23(19(4)15-21)32-17-25(29)30)20-10-12-22(18(3)14-20)31-16-24(28)26(5,6)7/h10-15,24,28H,8-9,16-17H2,1-7H3,(H,29,30)/t24-/m0/s1" DS2 InChIKey InChI 1.03 PMGXXWMCGADHQY-DEOSSOPVSA-N DS2 SMILES_CANONICAL CACTVS 3.370 "CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c2ccc(OCC(O)=O)c(C)c2" DS2 SMILES CACTVS 3.370 "CCC(CC)(c1ccc(OC[CH](O)C(C)(C)C)c(C)c1)c2ccc(OCC(O)=O)c(C)c2" DS2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCC(CC)(c1ccc(c(c1)C)OC[C@@H](C(C)(C)C)O)c2ccc(c(c2)C)OCC(=O)O" DS2 SMILES "OpenEye OEToolkits" 1.7.2 "CCC(CC)(c1ccc(c(c1)C)OCC(C(C)(C)C)O)c2ccc(c(c2)C)OCC(=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 DS2 "SYSTEMATIC NAME" ACDLabs 12.01 "{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetic acid" DS2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-[4-[3-[4-[(2R)-3,3-dimethyl-2-oxidanyl-butoxy]-3-methyl-phenyl]pentan-3-yl]-2-methyl-phenoxy]ethanoic 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 DS2 "Create component" 2011-06-07 PDBJ #