data_3N0 # _chem_comp.id 3N0 _chem_comp.name "1-(3,4,5-trihydroxyphenyl)hexan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H16 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-25 _chem_comp.pdbx_modified_date 2015-09-04 _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 224.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3N0 _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 4REF _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 3N0 C1 C1 C 0 1 N N N -13.008 -20.268 -4.882 0.734 0.829 0.001 C1 3N0 1 3N0 C2 C2 C 0 1 Y N N -14.403 -19.748 -4.779 -0.671 0.401 -0.009 C2 3N0 2 3N0 C3 C3 C 0 1 Y N N -14.865 -18.757 -5.606 -0.989 -0.962 -0.015 C3 3N0 3 3N0 C4 C4 C 0 1 Y N N -16.181 -18.325 -5.537 -2.312 -1.361 -0.024 C4 3N0 4 3N0 C5 C5 C 0 1 Y N N -17.026 -18.933 -4.615 -3.328 -0.408 -0.029 C5 3N0 5 3N0 C6 C6 C 0 1 Y N N -16.592 -19.937 -3.792 -3.015 0.949 -0.024 C6 3N0 6 3N0 C7 C7 C 0 1 Y N N -15.269 -20.346 -3.885 -1.695 1.356 -0.008 C7 3N0 7 3N0 C11 C11 C 0 1 N N N -11.829 -19.503 -5.424 1.835 -0.200 -0.007 C11 3N0 8 3N0 C12 C12 C 0 1 N N N -10.753 -20.467 -5.945 3.192 0.506 0.006 C12 3N0 9 3N0 O8 O8 O 0 1 N N N -16.602 -17.316 -6.378 -2.622 -2.685 -0.029 O8 3N0 10 3N0 O9 O9 O 0 1 N N N -18.318 -18.599 -4.464 -4.628 -0.804 -0.039 O9 3N0 11 3N0 O10 O10 O 0 1 N N N -17.486 -20.508 -2.906 -4.011 1.876 -0.029 O10 3N0 12 3N0 C13 C13 C 0 1 N N N -9.556 -20.739 -5.034 4.310 -0.539 -0.002 C13 3N0 13 3N0 C14 C14 C 0 1 N N N -9.589 -22.108 -4.337 5.668 0.167 0.011 C14 3N0 14 3N0 C15 C15 C 0 1 N N N -8.279 -22.448 -3.593 6.786 -0.877 0.003 C15 3N0 15 3N0 O16 O16 O 0 1 N N N -12.836 -21.424 -4.550 1.008 2.011 0.010 O16 3N0 16 3N0 H1 H1 H 0 1 N N N -14.194 -18.306 -6.322 -0.202 -1.701 -0.012 H1 3N0 17 3N0 H2 H2 H 0 1 N N N -14.912 -21.143 -3.249 -1.454 2.408 0.001 H2 3N0 18 3N0 H3 H3 H 0 1 N N N -11.401 -18.883 -4.623 1.746 -0.834 0.875 H3 3N0 19 3N0 H4 H4 H 0 1 N N N -12.165 -18.857 -6.248 1.753 -0.813 -0.905 H4 3N0 20 3N0 H5 H5 H 0 1 N N N -11.242 -21.432 -6.145 3.281 1.140 -0.877 H5 3N0 21 3N0 H6 H6 H 0 1 N N N -10.364 -20.051 -6.886 3.275 1.119 0.903 H6 3N0 22 3N0 H7 H7 H 0 1 N N N -17.519 -17.130 -6.216 -2.717 -3.070 0.853 H7 3N0 23 3N0 H8 H8 H 0 1 N N N -18.707 -19.136 -3.784 -5.010 -0.921 0.841 H8 3N0 24 3N0 H9 H9 H 0 1 N N N -17.047 -21.185 -2.405 -4.305 2.142 0.853 H9 3N0 25 3N0 H10 H10 H 0 1 N N N -8.641 -20.684 -5.642 4.222 -1.172 0.880 H10 3N0 26 3N0 H11 H11 H 0 1 N N N -9.529 -19.959 -4.259 4.228 -1.152 -0.900 H11 3N0 27 3N0 H12 H12 H 0 1 N N N -10.414 -22.109 -3.609 5.756 0.801 -0.872 H12 3N0 28 3N0 H13 H13 H 0 1 N N N -9.770 -22.882 -5.097 5.750 0.780 0.908 H13 3N0 29 3N0 H14 H14 H 0 1 N N N -8.372 -23.437 -3.119 6.697 -1.511 0.885 H14 3N0 30 3N0 H15 H15 H 0 1 N N N -7.444 -22.461 -4.309 6.704 -1.491 -0.895 H15 3N0 31 3N0 H16 H16 H 0 1 N N N -8.088 -21.688 -2.821 7.753 -0.375 0.012 H16 3N0 32 # 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 3N0 O8 C4 SING N N 1 3N0 C12 C11 SING N N 2 3N0 C12 C13 SING N N 3 3N0 C3 C4 DOUB Y N 4 3N0 C3 C2 SING Y N 5 3N0 C4 C5 SING Y N 6 3N0 C11 C1 SING N N 7 3N0 C13 C14 SING N N 8 3N0 C1 C2 SING N N 9 3N0 C1 O16 DOUB N N 10 3N0 C2 C7 DOUB Y N 11 3N0 C5 O9 SING N N 12 3N0 C5 C6 DOUB Y N 13 3N0 C14 C15 SING N N 14 3N0 C7 C6 SING Y N 15 3N0 C6 O10 SING N N 16 3N0 C3 H1 SING N N 17 3N0 C7 H2 SING N N 18 3N0 C11 H3 SING N N 19 3N0 C11 H4 SING N N 20 3N0 C12 H5 SING N N 21 3N0 C12 H6 SING N N 22 3N0 O8 H7 SING N N 23 3N0 O9 H8 SING N N 24 3N0 O10 H9 SING N N 25 3N0 C13 H10 SING N N 26 3N0 C13 H11 SING N N 27 3N0 C14 H12 SING N N 28 3N0 C14 H13 SING N N 29 3N0 C15 H14 SING N N 30 3N0 C15 H15 SING N N 31 3N0 C15 H16 SING N N 32 # 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 3N0 SMILES ACDLabs 12.01 "O=C(c1cc(O)c(O)c(O)c1)CCCCC" 3N0 InChI InChI 1.03 "InChI=1S/C12H16O4/c1-2-3-4-5-9(13)8-6-10(14)12(16)11(15)7-8/h6-7,14-16H,2-5H2,1H3" 3N0 InChIKey InChI 1.03 IFYDUMLMLPWDRV-UHFFFAOYSA-N 3N0 SMILES_CANONICAL CACTVS 3.385 "CCCCCC(=O)c1cc(O)c(O)c(O)c1" 3N0 SMILES CACTVS 3.385 "CCCCCC(=O)c1cc(O)c(O)c(O)c1" 3N0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCC(=O)c1cc(c(c(c1)O)O)O" 3N0 SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCC(=O)c1cc(c(c(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 3N0 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(3,4,5-trihydroxyphenyl)hexan-1-one" 3N0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[3,4,5-tris(oxidanyl)phenyl]hexan-1-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 3N0 "Create component" 2014-09-25 PDBJ 3N0 "Initial release" 2015-09-09 RCSB #