data_D30 # _chem_comp.id D30 _chem_comp.name "[(4-{[2-(pent-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phenoxy]methyl}phenyl]sulfanyl}-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H29 F3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-13 _chem_comp.pdbx_modified_date 2011-06-04 _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 570.619 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D30 _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 3H0A _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 D30 C2 C2 C 0 1 Y N N 67.791 -2.245 0.193 -5.545 -0.275 -0.852 C2 D30 1 D30 C3 C3 C 0 1 Y N N 69.533 -3.709 0.963 -3.302 0.359 -1.407 C3 D30 2 D30 C6 C6 C 0 1 N N N 66.968 -0.977 0.273 -7.039 -0.088 -0.885 C6 D30 3 D30 C7 C7 C 0 1 N N N 74.852 -5.027 3.386 -0.338 2.046 1.756 C7 D30 4 D30 C9 C9 C 0 1 N N N 68.321 -0.329 2.316 -6.629 1.702 -2.556 C9 D30 5 D30 C10 C10 C 0 1 Y N N 68.196 -4.337 -0.942 -3.681 -1.613 -0.105 C10 D30 6 D30 C20 C20 C 0 1 Y N N 73.305 -2.415 -0.589 1.408 -0.336 -2.212 C20 D30 7 D30 C21 C21 C 0 1 N N N 76.293 -1.721 5.301 -2.992 4.234 4.020 C21 D30 8 D30 C26 C26 C 0 1 Y N N 77.686 -3.647 -1.907 5.512 0.058 -0.504 C26 D30 9 D30 C27 C27 C 0 1 Y N N 78.281 -4.897 -2.059 6.533 0.959 -0.770 C27 D30 10 D30 C28 C28 C 0 1 Y N N 78.379 -2.506 -2.303 5.804 -1.161 0.090 C28 D30 11 D30 C29 C29 C 0 1 Y N N 79.561 -4.992 -2.597 7.837 0.639 -0.448 C29 D30 12 D30 C30 C30 C 0 1 Y N N 79.659 -2.593 -2.834 7.110 -1.477 0.410 C30 D30 13 D30 C31 C31 C 0 1 Y N N 80.251 -3.840 -2.984 8.126 -0.580 0.139 C31 D30 14 D30 C32 C32 C 0 1 N N N 81.639 -3.960 -3.552 9.550 -0.927 0.489 C32 D30 15 D30 O21 O21 O 0 1 N N N 66.847 -4.980 -4.519 -7.580 -3.867 1.595 O21 D30 16 D30 C17 C17 C 0 1 N N N 66.992 -3.976 -3.830 -6.424 -4.193 1.733 C17 D30 17 D30 O22 O22 O 0 1 N N N 67.897 -3.146 -4.080 -6.117 -5.299 2.428 O22 D30 18 D30 C14 C14 C 0 1 N N N 66.011 -3.796 -2.691 -5.328 -3.357 1.124 C14 D30 19 D30 O11 O11 O 0 1 N N N 66.464 -2.855 -1.709 -5.903 -2.242 0.440 O11 D30 20 D30 C5 C5 C 0 1 Y N N 67.479 -3.152 -0.811 -5.044 -1.382 -0.169 C5 D30 21 D30 C8 C8 C 0 1 Y N N 69.223 -4.615 -0.055 -2.807 -0.741 -0.724 C8 D30 22 D30 C12 C12 C 0 1 N N N 67.746 0.120 0.977 -7.393 1.346 -1.274 C12 D30 23 D30 C4 C4 C 0 1 N N N 69.209 -1.561 2.210 -5.145 1.817 -2.215 C4 D30 24 D30 C1 C1 C 0 1 Y N N 68.826 -2.515 1.090 -4.676 0.595 -1.469 C1 D30 25 D30 S7 S7 S 0 1 N N N 70.809 -4.100 2.015 -2.187 1.469 -2.202 S7 D30 26 D30 C13 C13 C 0 1 Y N N 72.223 -3.593 1.200 -0.607 0.864 -1.709 C13 D30 27 D30 C16 C16 C 0 1 Y N N 72.137 -2.807 0.058 0.168 0.137 -2.601 C16 D30 28 D30 C15 C15 C 0 1 Y N N 73.484 -3.950 1.685 -0.132 1.115 -0.423 C15 D30 29 D30 O1 O1 O 0 1 N N N 73.586 -4.723 2.806 -0.888 1.827 0.456 O1 D30 30 D30 C11 C11 C 0 1 N N N 75.399 -3.804 3.963 -1.286 2.828 2.565 C11 D30 31 D30 C19 C19 C 0 1 N N N 75.786 -2.837 4.507 -2.043 3.452 3.211 C19 D30 32 D30 C22 C22 C 0 1 N N N 77.628 -2.128 5.911 -3.250 5.582 3.342 C22 D30 33 D30 C18 C18 C 0 1 Y N N 74.639 -3.555 1.029 1.110 0.638 -0.042 C18 D30 34 D30 C23 C23 C 0 1 Y N N 74.554 -2.774 -0.104 1.878 -0.086 -0.936 C23 D30 35 D30 C24 C24 C 0 1 N N N 75.845 -2.367 -0.801 3.229 -0.605 -0.518 C24 D30 36 D30 O25 O25 O 0 1 N N N 76.418 -3.549 -1.375 4.228 0.371 -0.821 O25 D30 37 D30 F35 F35 F 0 1 N N N 81.616 -4.931 -4.436 10.419 -0.293 -0.406 F35 D30 38 D30 F33 F33 F 0 1 N N N 82.517 -4.270 -2.604 9.828 -0.498 1.791 F33 D30 39 D30 F34 F34 F 0 1 N N N 82.004 -2.826 -4.124 9.726 -2.313 0.406 F34 D30 40 D30 H6 H6 H 0 1 N N N 66.719 -0.645 -0.746 -7.471 -0.775 -1.613 H6 D30 41 D30 H6A H6A H 0 1 N N N 66.050 -1.184 0.843 -7.450 -0.305 0.101 H6A D30 42 D30 H7 H7 H 0 1 N N N 74.730 -5.788 4.171 -0.154 1.086 2.239 H7 D30 43 D30 H7A H7A H 0 1 N N N 75.534 -5.421 2.618 0.601 2.593 1.666 H7A D30 44 D30 H9 H9 H 0 1 N N N 68.925 0.495 2.724 -6.776 0.919 -3.300 H9 D30 45 D30 H9A H9A H 0 1 N N N 67.472 -0.592 2.964 -6.992 2.652 -2.947 H9A D30 46 D30 H10 H10 H 0 1 N N N 67.954 -5.035 -1.730 -3.302 -2.473 0.427 H10 D30 47 D30 H20 H20 H 0 1 N N N 73.238 -1.819 -1.487 2.009 -0.906 -2.905 H20 D30 48 D30 H21 H21 H 0 1 N N N 76.431 -0.839 4.658 -3.930 3.687 4.110 H21 D30 49 D30 H21A H21A H 0 0 N N N 75.577 -1.470 6.097 -2.572 4.401 5.012 H21A D30 50 D30 H27 H27 H 0 1 N N N 77.751 -5.789 -1.760 6.308 1.911 -1.229 H27 D30 51 D30 H28 H28 H 0 1 N N N 77.913 -1.538 -2.195 5.011 -1.863 0.302 H28 D30 52 D30 H29 H29 H 0 1 N N N 80.023 -5.961 -2.716 8.632 1.340 -0.654 H29 D30 53 D30 H30 H30 H 0 1 N N N 80.189 -1.699 -3.128 7.338 -2.426 0.873 H30 D30 54 D30 HO22 HO22 H 0 0 N N N 68.392 -3.435 -4.838 -6.854 -5.803 2.799 HO22 D30 55 D30 H14 H14 H 0 1 N N N 65.060 -3.432 -3.107 -4.665 -2.998 1.911 H14 D30 56 D30 H14A H14A H 0 0 N N N 65.899 -4.770 -2.192 -4.759 -3.962 0.418 H14A D30 57 D30 H8 H8 H 0 1 N N N 69.785 -5.533 -0.150 -1.742 -0.918 -0.679 H8 D30 58 D30 H12 H12 H 0 1 N N N 68.579 0.426 0.327 -8.465 1.424 -1.452 H12 D30 59 D30 H12A H12A H 0 0 N N N 67.049 0.948 1.175 -7.102 2.026 -0.473 H12A D30 60 D30 H4 H4 H 0 1 N N N 70.239 -1.220 2.026 -4.572 1.917 -3.137 H4 D30 61 D30 H4A H4A H 0 1 N N N 69.095 -2.116 3.153 -4.985 2.699 -1.596 H4A D30 62 D30 H16 H16 H 0 1 N N N 71.174 -2.503 -0.324 -0.196 -0.060 -3.598 H16 D30 63 D30 H22 H22 H 0 1 N N N 78.381 -2.226 5.115 -2.312 6.129 3.252 H22 D30 64 D30 H22A H22A H 0 0 N N N 77.952 -1.360 6.629 -3.670 5.415 2.350 H22A D30 65 D30 H22B H22B H 0 0 N N N 77.515 -3.092 6.429 -3.953 6.161 3.941 H22B D30 66 D30 H18 H18 H 0 1 N N N 75.605 -3.859 1.405 1.480 0.831 0.954 H18 D30 67 D30 H24 H24 H 0 1 N N N 75.633 -1.629 -1.588 3.227 -0.803 0.553 H24 D30 68 D30 H24A H24A H 0 0 N N N 76.543 -1.909 -0.084 3.447 -1.527 -1.058 H24A D30 69 # 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 D30 C5 C2 DOUB Y N 1 D30 C2 C6 SING N N 2 D30 C2 C1 SING Y N 3 D30 C8 C3 SING Y N 4 D30 C3 C1 DOUB Y N 5 D30 C3 S7 SING N N 6 D30 C6 C12 SING N N 7 D30 C6 H6 SING N N 8 D30 C6 H6A SING N N 9 D30 O1 C7 SING N N 10 D30 C7 C11 SING N N 11 D30 C7 H7 SING N N 12 D30 C7 H7A SING N N 13 D30 C12 C9 SING N N 14 D30 C4 C9 SING N N 15 D30 C9 H9 SING N N 16 D30 C9 H9A SING N N 17 D30 C10 C5 SING Y N 18 D30 C10 C8 DOUB Y N 19 D30 C10 H10 SING N N 20 D30 C20 C23 DOUB Y N 21 D30 C20 C16 SING Y N 22 D30 C20 H20 SING N N 23 D30 C19 C21 SING N N 24 D30 C21 C22 SING N N 25 D30 C21 H21 SING N N 26 D30 C21 H21A SING N N 27 D30 C28 C26 DOUB Y N 28 D30 C27 C26 SING Y N 29 D30 C26 O25 SING N N 30 D30 C29 C27 DOUB Y N 31 D30 C27 H27 SING N N 32 D30 C30 C28 SING Y N 33 D30 C28 H28 SING N N 34 D30 C31 C29 SING Y N 35 D30 C29 H29 SING N N 36 D30 C31 C30 DOUB Y N 37 D30 C30 H30 SING N N 38 D30 C32 C31 SING N N 39 D30 F35 C32 SING N N 40 D30 F34 C32 SING N N 41 D30 C32 F33 SING N N 42 D30 O21 C17 DOUB N N 43 D30 O22 C17 SING N N 44 D30 C17 C14 SING N N 45 D30 O22 HO22 SING N N 46 D30 C14 O11 SING N N 47 D30 C14 H14 SING N N 48 D30 C14 H14A SING N N 49 D30 O11 C5 SING N N 50 D30 C8 H8 SING N N 51 D30 C12 H12 SING N N 52 D30 C12 H12A SING N N 53 D30 C1 C4 SING N N 54 D30 C4 H4 SING N N 55 D30 C4 H4A SING N N 56 D30 C13 S7 SING N N 57 D30 C16 C13 DOUB Y N 58 D30 C13 C15 SING Y N 59 D30 C16 H16 SING N N 60 D30 C18 C15 DOUB Y N 61 D30 C15 O1 SING N N 62 D30 C11 C19 TRIP N N 63 D30 C22 H22 SING N N 64 D30 C22 H22A SING N N 65 D30 C22 H22B SING N N 66 D30 C23 C18 SING Y N 67 D30 C18 H18 SING N N 68 D30 C24 C23 SING N N 69 D30 O25 C24 SING N N 70 D30 C24 H24 SING N N 71 D30 C24 H24A SING N N 72 # 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 D30 SMILES ACDLabs 10.04 "FC(F)(F)c4ccc(OCc3ccc(Sc1c2c(c(OCC(=O)O)cc1)CCCC2)c(OCC#CCC)c3)cc4" D30 SMILES_CANONICAL CACTVS 3.341 "CCC#CCOc1cc(COc2ccc(cc2)C(F)(F)F)ccc1Sc3ccc(OCC(O)=O)c4CCCCc34" D30 SMILES CACTVS 3.341 "CCC#CCOc1cc(COc2ccc(cc2)C(F)(F)F)ccc1Sc3ccc(OCC(O)=O)c4CCCCc34" D30 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCC#CCOc1cc(ccc1Sc2ccc(c3c2CCCC3)OCC(=O)O)COc4ccc(cc4)C(F)(F)F" D30 SMILES "OpenEye OEToolkits" 1.5.0 "CCC#CCOc1cc(ccc1Sc2ccc(c3c2CCCC3)OCC(=O)O)COc4ccc(cc4)C(F)(F)F" D30 InChI InChI 1.03 "InChI=1S/C31H29F3O5S/c1-2-3-6-17-37-27-18-21(19-38-23-12-10-22(11-13-23)31(32,33)34)9-15-29(27)40-28-16-14-26(39-20-30(35)36)24-7-4-5-8-25(24)28/h9-16,18H,2,4-5,7-8,17,19-20H2,1H3,(H,35,36)" D30 InChIKey InChI 1.03 SIHDSSYICQEWRS-UHFFFAOYSA-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 D30 "SYSTEMATIC NAME" ACDLabs 10.04 "[(4-{[2-(pent-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phenoxy]methyl}phenyl]sulfanyl}-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetic acid" D30 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[4-[2-pent-2-ynoxy-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]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 D30 "Create component" 2009-04-13 RCSB D30 "Modify aromatic_flag" 2011-06-04 RCSB D30 "Modify descriptor" 2011-06-04 RCSB #