data_0VQ # _chem_comp.id 0VQ _chem_comp.name "(3E,5E)-6-(3-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}phenyl)-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H26 F6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-13 _chem_comp.pdbx_modified_date 2012-09-21 _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 488.463 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0VQ _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 4G2H _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 0VQ C10 C10 C 0 1 N N N -0.651 35.529 37.863 -3.848 0.960 -0.898 C10 0VQ 1 0VQ C1 C1 C 0 1 Y N N 2.576 37.646 38.148 -7.451 -0.162 -0.762 C1 0VQ 2 0VQ C2 C2 C 0 1 Y N N 2.146 38.959 38.549 -7.327 -1.416 -0.194 C2 0VQ 3 0VQ C3 C3 C 0 1 Y N N 0.725 39.291 38.785 -6.078 -1.901 0.148 C3 0VQ 4 0VQ C4 C4 C 0 1 Y N N -0.205 38.142 38.559 -4.953 -1.131 -0.078 C4 0VQ 5 0VQ C6 C6 C 0 1 Y N N 1.651 36.594 37.948 -6.324 0.605 -0.993 C6 0VQ 6 0VQ C5 C5 C 0 1 Y N N 0.244 36.784 38.138 -5.076 0.123 -0.646 C5 0VQ 7 0VQ C26 C26 C 0 1 N N N 2.922 30.611 38.047 1.376 2.452 0.537 C26 0VQ 8 0VQ C27 C27 C 0 1 N N N 2.910 29.439 39.023 2.182 3.142 1.607 C27 0VQ 9 0VQ C28 C28 C 0 1 N N N 1.943 28.245 38.969 1.767 2.612 2.980 C28 0VQ 10 0VQ C34 C34 C 0 1 N N N 3.324 30.658 36.728 1.875 1.369 -0.087 C34 0VQ 11 0VQ C35 C35 C 0 1 N N N 3.853 29.590 35.894 3.201 0.861 0.273 C35 0VQ 12 0VQ C37 C37 C 0 1 N N N 4.197 29.816 34.622 3.695 -0.211 -0.345 C37 0VQ 13 0VQ C38 C38 C 0 1 N N N 5.052 28.932 33.693 5.059 -0.734 0.026 C38 0VQ 14 0VQ O39 O39 O 0 1 N N N 5.476 27.737 34.373 5.618 0.084 1.056 O39 0VQ 15 0VQ C40 C40 C 0 1 N N N 6.335 29.734 33.242 4.934 -2.173 0.528 C40 0VQ 16 0VQ F41 F41 F 0 1 N N N 7.110 29.021 32.452 6.201 -2.658 0.872 F41 0VQ 17 0VQ F42 F42 F 0 1 N N N 7.053 30.067 34.301 4.102 -2.205 1.652 F42 0VQ 18 0VQ F43 F43 F 0 1 N N N 6.035 30.858 32.599 4.387 -2.973 -0.480 F43 0VQ 19 0VQ C44 C44 C 0 1 N N N 4.125 28.474 32.480 5.970 -0.699 -1.203 C44 0VQ 20 0VQ F45 F45 F 0 1 N N N 4.774 27.706 31.627 5.422 -1.499 -2.212 F45 0VQ 21 0VQ F46 F46 F 0 1 N N N 3.672 29.527 31.783 6.083 0.618 -1.662 F46 0VQ 22 0VQ F47 F47 F 0 1 N N N 3.064 27.800 32.908 7.236 -1.184 -0.859 F47 0VQ 23 0VQ C14 C14 C 0 1 Y N N 0.602 33.406 39.129 -2.340 2.672 0.073 C14 0VQ 24 0VQ C17 C17 C 0 1 Y N N 1.166 32.349 38.398 -1.095 2.187 0.414 C17 0VQ 25 0VQ C18 C18 C 0 1 Y N N 2.369 31.747 38.884 0.043 2.963 0.175 C18 0VQ 26 0VQ C19 C19 C 0 1 Y N N 2.971 32.287 40.165 -0.091 4.225 -0.411 C19 0VQ 27 0VQ C20 C20 C 0 1 Y N N 2.373 33.400 40.931 -1.342 4.696 -0.747 C20 0VQ 28 0VQ C21 C21 C 0 1 Y N N 1.162 33.937 40.359 -2.464 3.923 -0.506 C21 0VQ 29 0VQ C11 C11 C 0 1 N N N -0.682 34.151 38.730 -3.568 1.836 0.325 C11 0VQ 30 0VQ C48 C48 C 0 1 N N N 0.261 40.671 39.207 -5.944 -3.268 0.768 C48 0VQ 31 0VQ O49 O49 O 0 1 N N N 0.552 40.860 40.576 -4.566 -3.539 1.029 O49 0VQ 32 0VQ C52 C52 C 0 1 N N N 3.267 40.008 38.715 -8.554 -2.256 0.053 C52 0VQ 33 0VQ O53 O53 O 0 1 N N N 4.554 39.507 38.437 -9.714 -1.543 -0.381 O53 0VQ 34 0VQ H1 H1 H 0 1 N N N -1.685 35.905 37.887 -2.995 0.307 -1.081 H1 0VQ 35 0VQ H2 H2 H 0 1 N N N -0.398 35.217 36.839 -4.014 1.595 -1.769 H2 0VQ 36 0VQ H3 H3 H 0 1 N N N 3.629 37.459 37.996 -8.426 0.216 -1.028 H3 0VQ 37 0VQ H4 H4 H 0 1 N N N -1.262 38.305 38.709 -3.977 -1.510 0.189 H4 0VQ 38 0VQ H5 H5 H 0 1 N N N 2.015 35.624 37.645 -6.420 1.585 -1.436 H5 0VQ 39 0VQ H6 H6 H 0 1 N N N 3.917 29.001 38.965 3.242 2.946 1.447 H6 0VQ 40 0VQ H7 H7 H 0 1 N N N 2.763 29.888 40.016 2.001 4.216 1.562 H7 0VQ 41 0VQ H8 H8 H 0 1 N N N 2.165 27.555 39.796 2.350 3.111 3.754 H8 0VQ 42 0VQ H9 H9 H 0 1 N N N 0.908 28.607 39.062 0.707 2.808 3.141 H9 0VQ 43 0VQ H10 H10 H 0 1 N N N 2.063 27.719 38.010 1.948 1.538 3.025 H10 0VQ 44 0VQ H11 H11 H 0 1 N N N 3.233 31.621 36.248 1.297 0.874 -0.854 H11 0VQ 45 0VQ H12 H12 H 0 1 N N N 3.970 28.600 36.309 3.779 1.356 1.040 H12 0VQ 46 0VQ H13 H13 H 0 1 N N N 3.829 30.735 34.190 3.117 -0.706 -1.112 H13 0VQ 47 0VQ H14 H14 H 0 1 N N N 6.033 27.970 35.106 5.726 1.012 0.807 H14 0VQ 48 0VQ H15 H15 H 0 1 N N N 0.702 31.998 37.488 -1.000 1.211 0.867 H15 0VQ 49 0VQ H16 H16 H 0 1 N N N 3.880 31.837 40.536 0.784 4.830 -0.599 H16 0VQ 50 0VQ H17 H17 H 0 1 N N N 2.807 33.780 41.844 -1.447 5.672 -1.199 H17 0VQ 51 0VQ H18 H18 H 0 1 N N N 0.660 34.753 40.858 -3.442 4.297 -0.772 H18 0VQ 52 0VQ H19 H19 H 0 1 N N N -1.202 34.391 39.669 -4.421 2.489 0.508 H19 0VQ 53 0VQ H20 H20 H 0 1 N N N -1.284 33.436 38.149 -3.403 1.201 1.196 H20 0VQ 54 0VQ H21 H21 H 0 1 N N N 0.784 41.433 38.611 -6.504 -3.300 1.702 H21 0VQ 55 0VQ H22 H22 H 0 1 N N N -0.823 40.760 39.046 -6.339 -4.018 0.082 H22 0VQ 56 0VQ H23 H23 H 0 1 N N N 0.263 41.724 40.845 -4.404 -4.405 1.429 H23 0VQ 57 0VQ H24 H24 H 0 1 N N N 3.252 40.372 39.753 -8.473 -3.190 -0.503 H24 0VQ 58 0VQ H25 H25 H 0 1 N N N 3.064 40.845 38.030 -8.639 -2.473 1.117 H25 0VQ 59 0VQ H26 H26 H 0 1 N N N 5.196 40.197 38.557 -10.543 -2.024 -0.253 H26 0VQ 60 # 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 0VQ F45 C44 SING N N 1 0VQ F46 C44 SING N N 2 0VQ F41 C40 SING N N 3 0VQ C44 F47 SING N N 4 0VQ C44 C38 SING N N 5 0VQ F43 C40 SING N N 6 0VQ C40 C38 SING N N 7 0VQ C40 F42 SING N N 8 0VQ C38 O39 SING N N 9 0VQ C38 C37 SING N N 10 0VQ C37 C35 DOUB N E 11 0VQ C35 C34 SING N N 12 0VQ C34 C26 DOUB N E 13 0VQ C10 C5 SING N N 14 0VQ C10 C11 SING N N 15 0VQ C6 C5 DOUB Y N 16 0VQ C6 C1 SING Y N 17 0VQ C26 C18 SING N N 18 0VQ C26 C27 SING N N 19 0VQ C5 C4 SING Y N 20 0VQ C1 C2 DOUB Y N 21 0VQ C17 C18 DOUB Y N 22 0VQ C17 C14 SING Y N 23 0VQ O53 C52 SING N N 24 0VQ C2 C52 SING N N 25 0VQ C2 C3 SING Y N 26 0VQ C4 C3 DOUB Y N 27 0VQ C11 C14 SING N N 28 0VQ C3 C48 SING N N 29 0VQ C18 C19 SING Y N 30 0VQ C28 C27 SING N N 31 0VQ C14 C21 DOUB Y N 32 0VQ C48 O49 SING N N 33 0VQ C19 C20 DOUB Y N 34 0VQ C21 C20 SING Y N 35 0VQ C10 H1 SING N N 36 0VQ C10 H2 SING N N 37 0VQ C1 H3 SING N N 38 0VQ C4 H4 SING N N 39 0VQ C6 H5 SING N N 40 0VQ C27 H6 SING N N 41 0VQ C27 H7 SING N N 42 0VQ C28 H8 SING N N 43 0VQ C28 H9 SING N N 44 0VQ C28 H10 SING N N 45 0VQ C34 H11 SING N N 46 0VQ C35 H12 SING N N 47 0VQ C37 H13 SING N N 48 0VQ O39 H14 SING N N 49 0VQ C17 H15 SING N N 50 0VQ C19 H16 SING N N 51 0VQ C20 H17 SING N N 52 0VQ C21 H18 SING N N 53 0VQ C11 H19 SING N N 54 0VQ C11 H20 SING N N 55 0VQ C48 H21 SING N N 56 0VQ C48 H22 SING N N 57 0VQ O49 H23 SING N N 58 0VQ C52 H24 SING N N 59 0VQ C52 H25 SING N N 60 0VQ O53 H26 SING N N 61 # 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 0VQ SMILES ACDLabs 12.01 "FC(F)(F)C(O)(/C=C/C=C(/c1cccc(c1)CCc2cc(c(cc2)CO)CO)CC)C(F)(F)F" 0VQ InChI InChI 1.03 "InChI=1S/C25H26F6O3/c1-2-19(7-4-12-23(34,24(26,27)28)25(29,30)31)20-6-3-5-17(13-20)8-9-18-10-11-21(15-32)22(14-18)16-33/h3-7,10-14,32-34H,2,8-9,15-16H2,1H3/b12-4+,19-7+" 0VQ InChIKey InChI 1.03 GDMSFPQHUTVPQR-XFNPMVETSA-N 0VQ SMILES_CANONICAL CACTVS 3.370 "CC\C(=C/C=C/C(O)(C(F)(F)F)C(F)(F)F)c1cccc(CCc2ccc(CO)c(CO)c2)c1" 0VQ SMILES CACTVS 3.370 "CCC(=CC=CC(O)(C(F)(F)F)C(F)(F)F)c1cccc(CCc2ccc(CO)c(CO)c2)c1" 0VQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC/C(=C\C=C\C(C(F)(F)F)(C(F)(F)F)O)/c1cccc(c1)CCc2ccc(c(c2)CO)CO" 0VQ SMILES "OpenEye OEToolkits" 1.7.6 "CCC(=CC=CC(C(F)(F)F)(C(F)(F)F)O)c1cccc(c1)CCc2ccc(c(c2)CO)CO" # 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 0VQ "SYSTEMATIC NAME" ACDLabs 12.01 "(3E,5E)-6-(3-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}phenyl)-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol" 0VQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3E,5E)-6-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-1,1,1-tris(fluoranyl)-2-(trifluoromethyl)octa-3,5-dien-2-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0VQ "Create component" 2012-07-13 RCSB 0VQ "Initial release" 2012-09-21 RCSB #