data_ZFR # _chem_comp.id ZFR _chem_comp.name "(1E,10S)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H24 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-29 _chem_comp.pdbx_modified_date 2016-06-24 _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 292.370 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZFR _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 5C7Y _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 ZFR C1 C1 C 0 1 Y N N 7.577 5.790 2.612 -4.413 0.862 0.448 C1 ZFR 1 ZFR C2 C2 C 0 1 Y N N 6.282 6.071 2.999 -5.607 1.513 0.185 C2 ZFR 2 ZFR C3 C3 C 0 1 Y N N 5.426 6.819 2.222 -6.644 0.839 -0.444 C3 ZFR 3 ZFR C4 C4 C 0 1 Y N N 5.869 7.319 1.013 -6.489 -0.490 -0.811 C4 ZFR 4 ZFR C5 C5 C 0 1 Y N N 7.164 7.057 0.604 -5.298 -1.148 -0.552 C5 ZFR 5 ZFR C6 C6 C 0 1 Y N N 7.995 6.299 1.410 -4.252 -0.472 0.075 C6 ZFR 6 ZFR C10 C7 C 0 1 N N S 11.059 1.895 2.310 7.693 0.500 -0.829 C10 ZFR 7 ZFR C11 C8 C 0 1 N N N 12.238 0.993 2.068 9.111 -0.074 -0.792 C11 ZFR 8 ZFR O6P O1 O 0 1 N N N 11.266 2.378 -0.771 2.711 0.618 -0.310 O6P ZFR 9 ZFR C6P C9 C 0 1 N N N 10.113 2.683 -0.982 2.928 -0.406 0.293 C6P ZFR 10 ZFR C7P C10 C 0 1 N N N 9.014 1.948 -0.258 4.341 -0.910 0.436 C7P ZFR 11 ZFR C8P C11 C 0 1 N N N 9.573 0.783 0.573 5.300 0.051 -0.269 C8P ZFR 12 ZFR C9P C12 C 0 1 N N N 9.765 1.134 2.048 6.734 -0.461 -0.124 C9P ZFR 13 ZFR O10 O2 O 0 1 N N N 11.092 2.349 3.660 7.674 1.765 -0.163 O10 ZFR 14 ZFR C5P C13 C 0 1 N N N 9.790 3.784 -1.969 1.787 -1.178 0.903 C5P ZFR 15 ZFR C4P C14 C 0 1 N N N 10.912 4.828 -2.043 0.470 -0.454 0.614 C4P ZFR 16 ZFR C3P C15 C 0 1 N N N 11.052 5.682 -0.792 -0.689 -1.238 1.234 C3P ZFR 17 ZFR C2P C16 C 0 1 N N N 9.666 6.002 -0.299 -1.986 -0.526 0.949 C2P ZFR 18 ZFR C1P C17 C 0 1 N N N 9.383 5.996 0.993 -2.979 -1.171 0.354 C1P ZFR 19 ZFR O4 O3 O 0 1 N N N 5.025 8.059 0.248 -7.507 -1.146 -1.427 O4 ZFR 20 ZFR O2 O4 O 0 1 N N N 5.862 5.574 4.183 -5.764 2.815 0.544 O2 ZFR 21 ZFR H1 H1 H 0 1 N N N 8.233 5.195 3.230 -3.607 1.388 0.937 H1 ZFR 22 ZFR H2 H2 H 0 1 N N N 4.417 7.013 2.555 -7.573 1.349 -0.647 H2 ZFR 23 ZFR H3 H3 H 0 1 N N N 7.524 7.442 -0.339 -5.179 -2.183 -0.838 H3 ZFR 24 ZFR H4 H4 H 0 1 N N N 11.113 2.750 1.621 7.381 0.630 -1.865 H4 ZFR 25 ZFR H5 H5 H 0 1 N N N 13.169 1.547 2.258 9.423 -0.205 0.245 H5 ZFR 26 ZFR H6 H6 H 0 1 N N N 12.182 0.127 2.744 9.125 -1.039 -1.299 H6 ZFR 27 ZFR H7 H7 H 0 1 N N N 12.225 0.645 1.025 9.794 0.611 -1.294 H7 ZFR 28 ZFR H8 H8 H 0 1 N N N 8.495 2.649 0.412 4.600 -0.972 1.493 H8 ZFR 29 ZFR H9 H9 H 0 1 N N N 8.302 1.552 -0.996 4.421 -1.899 -0.016 H9 ZFR 30 ZFR H10 H10 H 0 1 N N N 8.874 -0.063 0.503 5.042 0.112 -1.326 H10 ZFR 31 ZFR H11 H11 H 0 1 N N N 10.547 0.490 0.154 5.220 1.040 0.183 H11 ZFR 32 ZFR H12 H12 H 0 1 N N N 8.919 1.757 2.374 6.814 -1.450 -0.575 H12 ZFR 33 ZFR H13 H13 H 0 1 N N N 9.781 0.202 2.632 6.993 -0.522 0.933 H13 ZFR 34 ZFR H14 H14 H 0 1 N N N 11.901 2.822 3.816 7.942 1.725 0.765 H14 ZFR 35 ZFR H15 H15 H 0 1 N N N 8.860 4.282 -1.656 1.754 -2.178 0.472 H15 ZFR 36 ZFR H16 H16 H 0 1 N N N 9.650 3.340 -2.966 1.933 -1.251 1.981 H16 ZFR 37 ZFR H17 H17 H 0 1 N N N 11.863 4.301 -2.209 0.503 0.546 1.045 H17 ZFR 38 ZFR H18 H18 H 0 1 N N N 10.708 5.494 -2.894 0.324 -0.381 -0.464 H18 ZFR 39 ZFR H19 H19 H 0 1 N N N 11.606 5.128 -0.020 -0.722 -2.239 0.803 H19 ZFR 40 ZFR H20 H20 H 0 1 N N N 11.589 6.612 -1.031 -0.543 -1.311 2.311 H20 ZFR 41 ZFR H21 H21 H 0 1 N N N 8.890 6.240 -1.012 -2.106 0.510 1.230 H21 ZFR 42 ZFR H22 H22 H 0 1 N N N 10.145 5.776 1.726 -2.859 -2.206 0.072 H22 ZFR 43 ZFR H23 H23 H 0 1 N N N 4.185 8.134 0.685 -7.491 -1.083 -2.391 H23 ZFR 44 ZFR H24 H24 H 0 1 N N N 6.568 5.086 4.590 -5.497 3.446 -0.138 H24 ZFR 45 # 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 ZFR C4P C5P SING N N 1 ZFR C4P C3P SING N N 2 ZFR C5P C6P SING N N 3 ZFR C6P O6P DOUB N N 4 ZFR C6P C7P SING N N 5 ZFR C3P C2P SING N N 6 ZFR C2P C1P DOUB N E 7 ZFR C7P C8P SING N N 8 ZFR O4 C4 SING N N 9 ZFR C8P C9P SING N N 10 ZFR C5 C4 DOUB Y N 11 ZFR C5 C6 SING Y N 12 ZFR C1P C6 SING N N 13 ZFR C4 C3 SING Y N 14 ZFR C6 C1 DOUB Y N 15 ZFR C9P C10 SING N N 16 ZFR C11 C10 SING N N 17 ZFR C3 C2 DOUB Y N 18 ZFR C10 O10 SING N N 19 ZFR C1 C2 SING Y N 20 ZFR C2 O2 SING N N 21 ZFR C1 H1 SING N N 22 ZFR C3 H2 SING N N 23 ZFR C5 H3 SING N N 24 ZFR C10 H4 SING N N 25 ZFR C11 H5 SING N N 26 ZFR C11 H6 SING N N 27 ZFR C11 H7 SING N N 28 ZFR C7P H8 SING N N 29 ZFR C7P H9 SING N N 30 ZFR C8P H10 SING N N 31 ZFR C8P H11 SING N N 32 ZFR C9P H12 SING N N 33 ZFR C9P H13 SING N N 34 ZFR O10 H14 SING N N 35 ZFR C5P H15 SING N N 36 ZFR C5P H16 SING N N 37 ZFR C4P H17 SING N N 38 ZFR C4P H18 SING N N 39 ZFR C3P H19 SING N N 40 ZFR C3P H20 SING N N 41 ZFR C2P H21 SING N N 42 ZFR C1P H22 SING N N 43 ZFR O4 H23 SING N N 44 ZFR O2 H24 SING N N 45 # 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 ZFR SMILES ACDLabs 12.01 "c1c(O)cc(cc1\C=C\CCCC(=O)CCCC(O)C)O" ZFR InChI InChI 1.03 "InChI=1S/C17H24O4/c1-13(18)6-5-9-15(19)8-4-2-3-7-14-10-16(20)12-17(21)11-14/h3,7,10-13,18,20-21H,2,4-6,8-9H2,1H3/b7-3+/t13-/m0/s1" ZFR InChIKey InChI 1.03 TVXRLKRGDWQGQV-MXPWBENCSA-N ZFR SMILES_CANONICAL CACTVS 3.385 "C[C@H](O)CCCC(=O)CCC\C=C\c1cc(O)cc(O)c1" ZFR SMILES CACTVS 3.385 "C[CH](O)CCCC(=O)CCCC=Cc1cc(O)cc(O)c1" ZFR SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H](CCCC(=O)CCC/C=C/c1cc(cc(c1)O)O)O" ZFR SMILES "OpenEye OEToolkits" 1.9.2 "CC(CCCC(=O)CCCC=Cc1cc(cc(c1)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 ZFR "SYSTEMATIC NAME" ACDLabs 12.01 "(1E,10S)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one" ZFR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(E,10S)-1-[3,5-bis(oxidanyl)phenyl]-10-oxidanyl-undec-1-en-6-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZFR "Create component" 2015-06-29 PDBJ ZFR "Initial release" 2016-06-29 RCSB #