data_0VO # _chem_comp.id 0VO _chem_comp.name "(4E,6Z)-7-(3-{[3,4-bis(hydroxymethyl)benzyl]oxy}phenyl)-3-ethylnona-4,6-dien-3-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H34 O4" _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 410.546 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0VO _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 4G1Y _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 0VO C1 C1 C 0 1 Y N N 2.408 37.584 37.987 5.165 1.258 0.706 C1 0VO 1 0VO C5 C5 C 0 1 Y N N 0.077 36.587 38.105 3.198 0.976 -0.630 C5 0VO 2 0VO C6 C6 C 0 1 Y N N 1.537 36.512 37.829 4.019 1.782 0.138 C6 0VO 3 0VO C7 C7 C 0 1 N N N 2.722 30.158 37.681 -3.870 2.108 0.564 C7 0VO 4 0VO C9 C9 C 0 1 N N N 3.339 29.958 39.019 -4.534 3.348 1.105 C9 0VO 5 0VO C10 C10 C 0 1 N N N -0.013 35.247 39.013 1.946 1.545 -1.245 C10 0VO 6 0VO C11 C11 C 0 1 N N N 3.604 29.962 36.408 -4.349 0.893 0.888 C11 0VO 7 0VO C12 C12 C 0 1 N N N 3.089 29.231 35.314 -3.703 -0.314 0.362 C12 0VO 8 0VO C16 C16 C 0 1 N N N 3.587 29.380 33.934 -4.177 -1.517 0.683 C16 0VO 9 0VO C18 C18 C 0 1 Y N N 1.316 30.581 37.525 -2.696 2.226 -0.318 C18 0VO 10 0VO C19 C19 C 0 1 Y N N 0.524 29.901 38.608 -2.822 2.819 -1.578 C19 0VO 11 0VO C24 C24 C 0 1 N N N 4.698 28.424 33.399 -3.513 -2.757 0.142 C24 0VO 12 0VO C25 C25 C 0 1 N N N 5.984 29.200 32.890 -3.016 -3.617 1.306 C25 0VO 13 0VO C2 C2 C 0 1 Y N N 1.950 38.868 38.437 5.491 -0.070 0.507 C2 0VO 14 0VO C3 C3 C 0 1 Y N N 0.452 39.050 38.754 4.668 -0.877 -0.256 C3 0VO 15 0VO C4 C4 C 0 1 Y N N -0.468 37.880 38.576 3.519 -0.355 -0.820 C4 0VO 16 0VO C48 C48 C 0 1 N N N -0.121 40.348 39.236 5.023 -2.325 -0.474 C48 0VO 17 0VO O49 O49 O 0 1 N N N 0.094 40.493 40.655 4.026 -2.943 -1.290 O49 0VO 18 0VO C52 C52 C 0 1 N N N 3.028 39.949 38.561 6.744 -0.639 1.121 C52 0VO 19 0VO O53 O53 O 0 1 N N N 4.356 39.469 38.193 7.420 0.382 1.857 O53 0VO 20 0VO O1 O1 O 0 1 N N N 0.191 34.176 37.940 0.857 1.400 -0.330 O1 0VO 21 0VO C14 C14 C 0 1 Y N N 0.234 32.820 38.220 -0.354 1.865 -0.733 C14 0VO 22 0VO C17 C17 C 0 1 Y N N 1.166 32.058 37.336 -1.452 1.751 0.103 C17 0VO 23 0VO C20 C20 C 0 1 Y N N -0.378 30.704 39.454 -1.721 2.927 -2.401 C20 0VO 24 0VO C21 C21 C 0 1 Y N N -0.516 32.138 39.258 -0.491 2.451 -1.984 C21 0VO 25 0VO C26 C26 C 0 1 N N N 4.106 27.522 32.235 -4.521 -3.555 -0.688 C26 0VO 26 0VO O2 O2 O 0 1 N N N 5.087 27.528 34.462 -2.407 -2.384 -0.682 O2 0VO 27 0VO C28 C28 C 0 1 N N N 3.179 26.393 32.671 -3.885 -4.873 -1.132 C28 0VO 28 0VO C29 C29 C 0 1 N N N 5.796 30.116 31.655 -2.105 -2.780 2.206 C29 0VO 29 0VO C8 C8 C 0 1 N N N 3.664 28.471 39.253 -3.809 3.803 2.373 C8 0VO 30 0VO H1 H1 H 0 1 N N N 3.456 37.447 37.766 5.808 1.889 1.303 H1 0VO 31 0VO H2 H2 H 0 1 N N N 1.943 35.572 37.487 3.764 2.819 0.294 H2 0VO 32 0VO H4 H4 H 0 1 N N N 4.268 30.544 39.079 -4.489 4.139 0.357 H4 0VO 33 0VO H5 H5 H 0 1 N N N 2.638 30.301 39.794 -5.576 3.129 1.340 H5 0VO 34 0VO H6 H6 H 0 1 N N N -0.994 35.152 39.502 2.096 2.602 -1.464 H6 0VO 35 0VO H7 H7 H 0 1 N N N 0.781 35.217 39.774 1.719 1.011 -2.167 H7 0VO 36 0VO H8 H8 H 0 1 N N N 4.598 30.381 36.364 -5.209 0.806 1.535 H8 0VO 37 0VO H10 H10 H 0 1 N N N 2.290 28.528 35.498 -2.843 -0.227 -0.285 H10 0VO 38 0VO H12 H12 H 0 1 N N N 3.183 30.150 33.294 -5.038 -1.603 1.330 H12 0VO 39 0VO H14 H14 H 0 1 N N N 0.615 28.836 38.764 -3.781 3.191 -1.907 H14 0VO 40 0VO H15 H15 H 0 1 N N N 6.748 28.450 32.637 -3.868 -3.975 1.883 H15 0VO 41 0VO H16 H16 H 0 1 N N N 6.346 29.827 33.719 -2.458 -4.469 0.915 H16 0VO 42 0VO H17 H17 H 0 1 N N N -1.522 37.980 38.790 2.878 -0.984 -1.420 H17 0VO 43 0VO H18 H18 H 0 1 N N N 0.369 41.179 38.708 5.991 -2.391 -0.971 H18 0VO 44 0VO H19 H19 H 0 1 N N N -1.201 40.367 39.029 5.074 -2.835 0.488 H19 0VO 45 0VO H20 H20 H 0 1 N N N -0.273 41.319 40.949 4.190 -3.878 -1.471 H20 0VO 46 0VO H21 H21 H 0 1 N N N 3.057 40.298 39.604 6.481 -1.457 1.793 H21 0VO 47 0VO H22 H22 H 0 1 N N N 2.762 40.788 37.901 7.398 -1.012 0.333 H22 0VO 48 0VO H23 H23 H 0 1 N N N 4.985 40.174 38.287 8.237 0.087 2.281 H23 0VO 49 0VO H24 H24 H 0 1 N N N 1.727 32.568 36.567 -1.347 1.296 1.077 H24 0VO 50 0VO H25 H25 H 0 1 N N N -0.946 30.218 40.233 -1.819 3.385 -3.374 H25 0VO 51 0VO H26 H26 H 0 1 N N N -1.184 32.702 39.892 0.368 2.539 -2.634 H26 0VO 52 0VO H27 H27 H 0 1 N N N 4.952 27.073 31.694 -5.405 -3.763 -0.084 H27 0VO 53 0VO H28 H28 H 0 1 N N N 3.542 28.177 31.555 -4.808 -2.976 -1.565 H28 0VO 54 0VO H29 H29 H 0 1 N N N 5.449 28.030 35.183 -2.649 -1.836 -1.441 H29 0VO 55 0VO H30 H30 H 0 1 N N N 2.833 25.840 31.786 -4.603 -5.442 -1.724 H30 0VO 56 0VO H31 H31 H 0 1 N N N 3.723 25.710 33.340 -3.002 -4.665 -1.736 H31 0VO 57 0VO H32 H32 H 0 1 N N N 2.313 26.814 33.202 -3.598 -5.452 -0.255 H32 0VO 58 0VO H33 H33 H 0 1 N N N 6.754 30.594 31.403 -1.751 -3.393 3.035 H33 0VO 59 0VO H34 H34 H 0 1 N N N 5.451 29.514 30.801 -1.253 -2.423 1.628 H34 0VO 60 0VO H35 H35 H 0 1 N N N 5.049 30.890 31.883 -2.662 -1.929 2.596 H35 0VO 61 0VO H36 H36 H 0 1 N N N 4.119 28.347 40.247 -4.290 4.700 2.764 H36 0VO 62 0VO H37 H37 H 0 1 N N N 2.738 27.880 39.197 -3.855 3.011 3.121 H37 0VO 63 0VO H38 H38 H 0 1 N N N 4.368 28.124 38.482 -2.768 4.022 2.138 H38 0VO 64 # 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 0VO C29 C25 SING N N 1 0VO C26 C28 SING N N 2 0VO C26 C24 SING N N 3 0VO C25 C24 SING N N 4 0VO C24 C16 SING N N 5 0VO C24 O2 SING N N 6 0VO C16 C12 DOUB N Z 7 0VO C12 C11 SING N N 8 0VO C11 C7 DOUB N Z 9 0VO C17 C18 DOUB Y N 10 0VO C17 C14 SING Y N 11 0VO C18 C7 SING N N 12 0VO C18 C19 SING Y N 13 0VO C7 C9 SING N N 14 0VO C6 C1 DOUB Y N 15 0VO C6 C5 SING Y N 16 0VO O1 C14 SING N N 17 0VO O1 C10 SING N N 18 0VO C1 C2 SING Y N 19 0VO C5 C4 DOUB Y N 20 0VO C5 C10 SING N N 21 0VO O53 C52 SING N N 22 0VO C14 C21 DOUB Y N 23 0VO C2 C52 SING N N 24 0VO C2 C3 DOUB Y N 25 0VO C4 C3 SING Y N 26 0VO C19 C20 DOUB Y N 27 0VO C3 C48 SING N N 28 0VO C9 C8 SING N N 29 0VO C48 O49 SING N N 30 0VO C21 C20 SING Y N 31 0VO C1 H1 SING N N 32 0VO C6 H2 SING N N 33 0VO C9 H4 SING N N 34 0VO C9 H5 SING N N 35 0VO C10 H6 SING N N 36 0VO C10 H7 SING N N 37 0VO C11 H8 SING N N 38 0VO C12 H10 SING N N 39 0VO C16 H12 SING N N 40 0VO C19 H14 SING N N 41 0VO C25 H15 SING N N 42 0VO C25 H16 SING N N 43 0VO C4 H17 SING N N 44 0VO C48 H18 SING N N 45 0VO C48 H19 SING N N 46 0VO O49 H20 SING N N 47 0VO C52 H21 SING N N 48 0VO C52 H22 SING N N 49 0VO O53 H23 SING N N 50 0VO C17 H24 SING N N 51 0VO C20 H25 SING N N 52 0VO C21 H26 SING N N 53 0VO C26 H27 SING N N 54 0VO C26 H28 SING N N 55 0VO O2 H29 SING N N 56 0VO C28 H30 SING N N 57 0VO C28 H31 SING N N 58 0VO C28 H32 SING N N 59 0VO C29 H33 SING N N 60 0VO C29 H34 SING N N 61 0VO C29 H35 SING N N 62 0VO C8 H36 SING N N 63 0VO C8 H37 SING N N 64 0VO C8 H38 SING N N 65 # 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 0VO SMILES ACDLabs 12.01 "O(c1cc(ccc1)/C(=C\C=C\C(O)(CC)CC)CC)Cc2ccc(c(c2)CO)CO" 0VO InChI InChI 1.03 "InChI=1S/C26H34O4/c1-4-21(10-8-14-26(29,5-2)6-3)22-9-7-11-25(16-22)30-19-20-12-13-23(17-27)24(15-20)18-28/h7-16,27-29H,4-6,17-19H2,1-3H3/b14-8?,21-10-" 0VO InChIKey InChI 1.03 ZPQGIRYXMGFFNL-PKSQTMKJSA-N 0VO SMILES_CANONICAL CACTVS 3.370 "CC/C(=C/C=C\C(O)(CC)CC)c1cccc(OCc2ccc(CO)c(CO)c2)c1" 0VO SMILES CACTVS 3.370 "CCC(=CC=CC(O)(CC)CC)c1cccc(OCc2ccc(CO)c(CO)c2)c1" 0VO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC(=CC=CC(CC)(CC)O)c1cccc(c1)OCc2ccc(c(c2)CO)CO" 0VO SMILES "OpenEye OEToolkits" 1.7.6 "CCC(=CC=CC(CC)(CC)O)c1cccc(c1)OCc2ccc(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 0VO "SYSTEMATIC NAME" ACDLabs 12.01 "(4E,6Z)-7-(3-{[3,4-bis(hydroxymethyl)benzyl]oxy}phenyl)-3-ethylnona-4,6-dien-3-ol" 0VO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethyl-nona-4,6-dien-3-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 0VO "Create component" 2012-07-13 RCSB 0VO "Initial release" 2012-09-21 RCSB #