data_DS6 # _chem_comp.id DS6 _chem_comp.name "(4S)-4-hydroxy-5-[4-(3-{4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl}pentan-3-yl)-2-methylphenoxy]pentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H46 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 498.694 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DS6 _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 3AZ3 _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 DS6 C1 C1 C 0 1 Y N N 13.569 19.536 33.525 3.191 1.618 0.163 C1 DS6 1 DS6 O1 O1 O 0 1 N N N 15.231 16.459 35.469 6.561 -0.295 1.600 O1 DS6 2 DS6 C2 C2 C 0 1 Y N N 14.486 20.411 32.847 2.178 0.730 -0.166 C2 DS6 3 DS6 O2 O2 O 0 1 N N N 13.387 12.761 36.392 7.299 -4.433 -0.695 O2 DS6 4 DS6 C3 C3 C 0 1 Y N N 14.266 21.769 32.795 0.877 1.181 -0.283 C3 DS6 5 DS6 C4 C4 C 0 1 Y N N 13.134 22.313 33.417 0.585 2.516 -0.072 C4 DS6 6 DS6 C5 C5 C 0 1 Y N N 12.221 21.402 34.065 1.594 3.403 0.256 C5 DS6 7 DS6 C6 C6 C 0 1 Y N N 12.414 20.035 34.135 2.896 2.958 0.374 C6 DS6 8 DS6 C7 C7 C 0 1 N N N 7.437 25.890 33.085 -4.376 -1.514 -0.857 C7 DS6 9 DS6 C8 C8 C 0 1 N N N 2.445 25.080 33.476 -8.558 -1.010 0.274 C8 DS6 10 DS6 C9 C9 C 0 1 N N N 9.446 27.250 35.015 -2.604 -1.386 1.421 C9 DS6 11 DS6 C10 C10 C 0 1 N N N 12.935 23.846 33.481 -0.834 3.005 -0.201 C10 DS6 12 DS6 C11 C11 C 0 1 Y N N 11.459 24.357 33.471 -1.758 1.827 -0.372 C11 DS6 13 DS6 C12 C12 C 0 1 N N N 13.543 24.619 32.278 -1.223 3.779 1.060 C12 DS6 14 DS6 C13 C13 C 0 1 N N N 13.758 24.236 34.762 -0.949 3.924 -1.419 C13 DS6 15 DS6 C14 C14 C 0 1 N N N 13.204 23.823 36.136 -0.410 3.202 -2.655 C14 DS6 16 DS6 C15 C15 C 0 1 N N N 3.768 23.948 35.338 -7.379 -2.203 2.126 C15 DS6 17 DS6 C16 C16 C 0 1 N N N 13.468 13.899 35.892 8.220 -3.701 -0.421 C16 DS6 18 DS6 C17 C17 C 0 1 N N N 13.780 13.947 34.402 7.958 -2.260 -0.064 C17 DS6 19 DS6 C18 C18 C 0 1 N N N 3.963 23.246 33.002 -8.761 -3.491 0.491 C18 DS6 20 DS6 C20 C20 C 0 1 N N N 13.148 24.226 30.849 -0.977 2.905 2.291 C20 DS6 21 DS6 C26 C26 C 0 1 Y N N 11.067 25.494 34.225 -1.758 0.807 0.561 C26 DS6 22 DS6 C27 C27 C 0 1 Y N N 9.761 26.031 34.141 -2.605 -0.274 0.404 C27 DS6 23 DS6 C28 C28 C 0 1 Y N N 8.806 25.377 33.285 -3.453 -0.335 -0.686 C28 DS6 24 DS6 C29 C29 C 0 1 Y N N 9.183 24.247 32.543 -3.453 0.685 -1.619 C29 DS6 25 DS6 C30 C30 C 0 1 Y N N 10.454 23.733 32.651 -2.610 1.768 -1.459 C30 DS6 26 DS6 C34 C34 C 0 1 N N N 11.419 19.268 34.812 3.994 3.925 0.733 C34 DS6 27 DS6 C43 C43 C 0 1 N N N 6.439 24.922 33.735 -5.659 -1.277 -0.057 C43 DS6 28 DS6 C44 C44 C 0 1 N N S 4.972 25.450 33.624 -6.596 -2.473 -0.231 C44 DS6 29 DS6 O47 O47 O 0 1 N N N 4.796 26.571 34.475 -7.011 -2.559 -1.596 O47 DS6 30 DS6 C48 C48 C 0 1 N N N 3.790 24.471 33.884 -7.823 -2.294 0.665 C48 DS6 31 DS6 O62 O62 O 0 1 N N N 13.626 18.163 33.655 4.471 1.176 0.285 O62 DS6 32 DS6 C63 C63 C 0 1 N N N 14.809 17.474 33.212 4.700 -0.216 0.059 C63 DS6 33 DS6 C64 C64 C 0 1 N N S 15.004 16.201 34.076 6.188 -0.523 0.239 C64 DS6 34 DS6 C67 C67 C 0 1 N N N 13.747 15.323 33.775 6.454 -1.986 -0.123 C67 DS6 35 DS6 O71 O71 O 0 1 N N N 13.330 14.974 36.528 9.478 -4.171 -0.435 O71 DS6 36 DS6 HO1 HO1 H 0 1 N N N 15.341 15.636 35.930 6.078 -0.839 2.237 HO1 DS6 37 DS6 H2 H2 H 0 1 N N N 15.362 19.996 32.371 2.405 -0.312 -0.331 H2 DS6 38 DS6 H3 H3 H 0 1 N N N 14.962 22.412 32.277 0.088 0.491 -0.540 H3 DS6 39 DS6 H5 H5 H 0 1 N N N 11.333 21.813 34.523 1.364 4.446 0.419 H5 DS6 40 DS6 H7 H7 H 0 1 N N N 7.344 26.883 33.549 -4.622 -1.632 -1.912 H7 DS6 41 DS6 H7A H7A H 0 1 N N N 7.226 25.970 32.008 -3.884 -2.416 -0.495 H7A DS6 42 DS6 H8 H8 H 0 1 N N N 2.504 25.439 32.438 -7.890 -0.158 0.398 H8 DS6 43 DS6 H8A H8A H 0 1 N N N 1.658 24.316 33.556 -8.874 -1.076 -0.767 H8A DS6 44 DS6 H8B H8B H 0 1 N N N 2.207 25.923 34.142 -9.432 -0.883 0.912 H8B DS6 45 DS6 H9 H9 H 0 1 N N N 9.661 28.171 34.453 -3.329 -1.163 2.204 H9 DS6 46 DS6 H9A H9A H 0 1 N N N 8.383 27.233 35.298 -2.871 -2.324 0.935 H9A DS6 47 DS6 H9B H9B H 0 1 N N N 10.067 27.221 35.922 -1.611 -1.475 1.862 H9B DS6 48 DS6 H12 H12 H 0 1 N N N 13.241 25.669 32.403 -0.620 4.685 1.131 H12 DS6 49 DS6 H12A H12A H 0 0 N N N 14.633 24.484 32.344 -2.278 4.048 1.010 H12A DS6 50 DS6 H13 H13 H 0 1 N N N 14.743 23.756 34.662 -1.995 4.187 -1.579 H13 DS6 51 DS6 H13A H13A H 0 0 N N N 13.830 25.334 34.768 -0.369 4.831 -1.246 H13A DS6 52 DS6 H14 H14 H 0 1 N N N 13.888 24.166 36.926 -1.039 2.339 -2.875 H14 DS6 53 DS6 H14A H14A H 0 0 N N N 12.214 24.280 36.285 -0.417 3.883 -3.506 H14A DS6 54 DS6 H14B H14B H 0 0 N N N 13.113 22.728 36.180 0.611 2.868 -2.465 H14B DS6 55 DS6 H15 H15 H 0 1 N N N 4.750 23.520 35.589 -8.253 -2.075 2.764 H15 DS6 56 DS6 H15A H15A H 0 0 N N N 3.544 24.779 36.023 -6.856 -3.118 2.405 H15A DS6 57 DS6 H15B H15B H 0 0 N N N 2.994 23.172 35.437 -6.711 -1.350 2.250 H15B DS6 58 DS6 H17 H17 H 0 1 N N N 14.794 13.544 34.263 8.324 -2.064 0.944 H17 DS6 59 DS6 H17A H17A H 0 0 N N N 13.029 13.330 33.886 8.474 -1.611 -0.771 H17A DS6 60 DS6 H18 H18 H 0 1 N N N 4.917 22.753 33.241 -9.078 -3.556 -0.550 H18 DS6 61 DS6 H18A H18A H 0 0 N N N 3.134 22.546 33.180 -8.238 -4.406 0.770 H18A DS6 62 DS6 H18B H18B H 0 0 N N N 3.964 23.552 31.945 -9.635 -3.363 1.130 H18B DS6 63 DS6 H20 H20 H 0 1 N N N 13.671 24.875 30.132 -1.656 2.052 2.273 H20 DS6 64 DS6 H20A H20A H 0 0 N N N 13.428 23.178 30.666 0.053 2.550 2.285 H20A DS6 65 DS6 H20B H20B H 0 0 N N N 12.061 24.342 30.724 -1.154 3.490 3.194 H20B DS6 66 DS6 H26 H26 H 0 1 N N N 11.786 25.962 34.881 -1.095 0.855 1.413 H26 DS6 67 DS6 H29 H29 H 0 1 N N N 8.469 23.777 31.882 -4.115 0.637 -2.471 H29 DS6 68 DS6 H30 H30 H 0 1 N N N 10.705 22.836 32.105 -2.614 2.567 -2.186 H30 DS6 69 DS6 H34 H34 H 0 1 N N N 11.680 19.187 35.878 4.416 4.350 -0.178 H34 DS6 70 DS6 H34A H34A H 0 0 N N N 10.442 19.764 34.711 3.587 4.724 1.352 H34A DS6 71 DS6 H34B H34B H 0 0 N N N 11.368 18.262 34.370 4.775 3.400 1.284 H34B DS6 72 DS6 H43 H43 H 0 1 N N N 6.505 23.950 33.225 -5.413 -1.158 0.998 H43 DS6 73 DS6 H43A H43A H 0 0 N N N 6.696 24.810 34.799 -6.151 -0.374 -0.419 H43A DS6 74 DS6 H44 H44 H 0 1 N N N 4.901 25.676 32.550 -6.073 -3.388 0.047 H44 DS6 75 DS6 HO47 HO47 H 0 0 N N N 3.903 26.887 34.403 -7.485 -1.777 -1.913 HO47 DS6 76 DS6 H63 H63 H 0 1 N N N 14.698 17.190 32.155 4.119 -0.800 0.773 H63 DS6 77 DS6 H63A H63A H 0 0 N N N 15.683 18.133 33.321 4.396 -0.475 -0.955 H63A DS6 78 DS6 H64 H64 H 0 1 N N N 15.932 15.674 33.810 6.774 0.125 -0.412 H64 DS6 79 DS6 H67 H67 H 0 1 N N N 13.678 15.195 32.685 6.089 -2.183 -1.131 H67 DS6 80 DS6 H67A H67A H 0 0 N N N 12.865 15.851 34.167 5.938 -2.635 0.584 H67A DS6 81 DS6 HO71 HO71 H 0 0 N N N 13.156 14.782 37.442 9.596 -5.101 -0.670 HO71 DS6 82 # 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 DS6 C1 C2 DOUB Y N 1 DS6 C1 C6 SING Y N 2 DS6 C1 O62 SING N N 3 DS6 O1 C64 SING N N 4 DS6 C2 C3 SING Y N 5 DS6 O2 C16 DOUB N N 6 DS6 C3 C4 DOUB Y N 7 DS6 C4 C5 SING Y N 8 DS6 C4 C10 SING N N 9 DS6 C5 C6 DOUB Y N 10 DS6 C6 C34 SING N N 11 DS6 C7 C28 SING N N 12 DS6 C7 C43 SING N N 13 DS6 C8 C48 SING N N 14 DS6 C9 C27 SING N N 15 DS6 C10 C11 SING N N 16 DS6 C10 C12 SING N N 17 DS6 C10 C13 SING N N 18 DS6 C11 C26 DOUB Y N 19 DS6 C11 C30 SING Y N 20 DS6 C12 C20 SING N N 21 DS6 C13 C14 SING N N 22 DS6 C15 C48 SING N N 23 DS6 C16 C17 SING N N 24 DS6 C16 O71 SING N N 25 DS6 C17 C67 SING N N 26 DS6 C18 C48 SING N N 27 DS6 C26 C27 SING Y N 28 DS6 C27 C28 DOUB Y N 29 DS6 C28 C29 SING Y N 30 DS6 C29 C30 DOUB Y N 31 DS6 C43 C44 SING N N 32 DS6 C44 O47 SING N N 33 DS6 C44 C48 SING N N 34 DS6 O62 C63 SING N N 35 DS6 C63 C64 SING N N 36 DS6 C64 C67 SING N N 37 DS6 O1 HO1 SING N N 38 DS6 C2 H2 SING N N 39 DS6 C3 H3 SING N N 40 DS6 C5 H5 SING N N 41 DS6 C7 H7 SING N N 42 DS6 C7 H7A SING N N 43 DS6 C8 H8 SING N N 44 DS6 C8 H8A SING N N 45 DS6 C8 H8B SING N N 46 DS6 C9 H9 SING N N 47 DS6 C9 H9A SING N N 48 DS6 C9 H9B SING N N 49 DS6 C12 H12 SING N N 50 DS6 C12 H12A SING N N 51 DS6 C13 H13 SING N N 52 DS6 C13 H13A SING N N 53 DS6 C14 H14 SING N N 54 DS6 C14 H14A SING N N 55 DS6 C14 H14B SING N N 56 DS6 C15 H15 SING N N 57 DS6 C15 H15A SING N N 58 DS6 C15 H15B SING N N 59 DS6 C17 H17 SING N N 60 DS6 C17 H17A SING N N 61 DS6 C18 H18 SING N N 62 DS6 C18 H18A SING N N 63 DS6 C18 H18B SING N N 64 DS6 C20 H20 SING N N 65 DS6 C20 H20A SING N N 66 DS6 C20 H20B SING N N 67 DS6 C26 H26 SING N N 68 DS6 C29 H29 SING N N 69 DS6 C30 H30 SING N N 70 DS6 C34 H34 SING N N 71 DS6 C34 H34A SING N N 72 DS6 C34 H34B SING N N 73 DS6 C43 H43 SING N N 74 DS6 C43 H43A SING N N 75 DS6 C44 H44 SING N N 76 DS6 O47 HO47 SING N N 77 DS6 C63 H63 SING N N 78 DS6 C63 H63A SING N N 79 DS6 C64 H64 SING N N 80 DS6 C67 H67 SING N N 81 DS6 C67 H67A SING N N 82 DS6 O71 HO71 SING N N 83 # 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 DS6 SMILES ACDLabs 12.01 "O=C(O)CCC(O)COc1ccc(cc1C)C(c2ccc(c(c2)C)CCC(O)C(C)(C)C)(CC)CC" DS6 InChI InChI 1.03 "InChI=1S/C31H46O5/c1-8-31(9-2,24-12-10-23(21(3)18-24)11-16-28(33)30(5,6)7)25-13-15-27(22(4)19-25)36-20-26(32)14-17-29(34)35/h10,12-13,15,18-19,26,28,32-33H,8-9,11,14,16-17,20H2,1-7H3,(H,34,35)/t26-,28-/m0/s1" DS6 InChIKey InChI 1.03 YAAVVZVAZRPBGF-XCZPVHLTSA-N DS6 SMILES_CANONICAL CACTVS 3.370 "CCC(CC)(c1ccc(CC[C@H](O)C(C)(C)C)c(C)c1)c2ccc(OC[C@@H](O)CCC(O)=O)c(C)c2" DS6 SMILES CACTVS 3.370 "CCC(CC)(c1ccc(CC[CH](O)C(C)(C)C)c(C)c1)c2ccc(OC[CH](O)CCC(O)=O)c(C)c2" DS6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCC(CC)(c1ccc(c(c1)C)CC[C@@H](C(C)(C)C)O)c2ccc(c(c2)C)OC[C@H](CCC(=O)O)O" DS6 SMILES "OpenEye OEToolkits" 1.7.2 "CCC(CC)(c1ccc(c(c1)C)CCC(C(C)(C)C)O)c2ccc(c(c2)C)OCC(CCC(=O)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 DS6 "SYSTEMATIC NAME" ACDLabs 12.01 "(4S)-4-hydroxy-5-[4-(3-{4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl}pentan-3-yl)-2-methylphenoxy]pentanoic acid" DS6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(4S)-5-[4-[3-[4-[(3S)-4,4-dimethyl-3-oxidanyl-pentyl]-3-methyl-phenyl]pentan-3-yl]-2-methyl-phenoxy]-4-oxidanyl-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 DS6 "Create component" 2011-06-07 PDBJ #