data_3NB # _chem_comp.id 3NB _chem_comp.name "1-(3,4,5-trihydroxyphenyl)octan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H20 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-26 _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 252.306 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3NB _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 4WHG _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 3NB C16 C1 C 0 1 N N N -8.607 -16.795 68.213 -5.834 -0.577 -0.001 C16 3NB 1 3NB C18 C2 C 0 1 N N N -6.839 -15.247 67.471 -8.321 -0.821 -0.005 C18 3NB 2 3NB C17 C3 C 0 1 N N N -7.159 -16.426 68.363 -7.164 0.180 -0.010 C17 3NB 3 3NB C14 C4 C 0 1 N N N -10.542 -17.237 69.598 -3.348 -0.333 0.004 C14 3NB 4 3NB C13 C5 C 0 1 N N N -11.372 -18.364 70.157 -2.191 0.669 -0.001 C13 3NB 5 3NB C15 C6 C 0 1 N N N -9.132 -17.714 69.292 -4.678 0.424 -0.005 C15 3NB 6 3NB C12 C7 C 0 1 N N N -12.817 -17.919 70.359 -0.862 -0.089 0.009 C12 3NB 7 3NB C1 C8 C 0 1 N N N -13.629 -18.404 69.210 0.278 0.898 0.004 C1 3NB 8 3NB C2 C9 C 0 1 Y N N -14.999 -18.863 69.269 1.666 0.417 0.012 C2 3NB 9 3NB C3 C10 C 0 1 Y N N -15.848 -18.262 68.395 1.932 -0.958 0.018 C3 3NB 10 3NB C4 C11 C 0 1 Y N N -17.148 -18.672 68.356 3.238 -1.407 0.025 C4 3NB 11 3NB C5 C12 C 0 1 Y N N -17.528 -19.674 69.181 4.290 -0.493 0.027 C5 3NB 12 3NB C6 C13 C 0 1 Y N N -16.666 -20.305 70.073 4.029 0.875 0.021 C6 3NB 13 3NB C7 C14 C 0 1 Y N N -15.370 -19.887 70.083 2.726 1.331 0.007 C7 3NB 14 3NB O8 O1 O 0 1 N N N -17.023 -21.329 70.904 5.060 1.763 0.023 O8 3NB 15 3NB O9 O2 O 0 1 N N N -18.832 -19.966 69.043 5.574 -0.939 0.035 O9 3NB 16 3NB O10 O3 O 0 1 N N N -18.086 -18.124 67.528 3.497 -2.742 0.031 O10 3NB 17 3NB O11 O4 O 0 1 N N N -13.162 -18.473 68.117 0.049 2.089 -0.006 O11 3NB 18 3NB H1 H1 H 0 1 N N N -9.201 -15.870 68.230 -5.775 -1.196 0.895 H1 3NB 19 3NB H2 H2 H 0 1 N N N -8.736 -17.296 67.242 -5.771 -1.211 -0.885 H2 3NB 20 3NB H3 H3 H 0 1 N N N -5.778 -14.979 67.583 -9.268 -0.282 -0.012 H3 3NB 21 3NB H4 H4 H 0 1 N N N -7.041 -15.515 66.423 -8.257 -1.455 -0.890 H4 3NB 22 3NB H5 H5 H 0 1 N N N -7.466 -14.390 67.758 -8.262 -1.440 0.890 H5 3NB 23 3NB H6 H6 H 0 1 N N N -6.532 -17.283 68.076 -7.228 0.813 0.874 H6 3NB 24 3NB H7 H7 H 0 1 N N N -6.956 -16.158 69.410 -7.223 0.799 -0.905 H7 3NB 25 3NB H8 H8 H 0 1 N N N -10.496 -16.421 70.335 -3.284 -0.966 -0.881 H8 3NB 26 3NB H9 H9 H 0 1 N N N -11.008 -16.869 68.672 -3.289 -0.952 0.899 H9 3NB 27 3NB H10 H10 H 0 1 N N N -11.350 -19.211 69.456 -2.250 1.288 -0.896 H10 3NB 28 3NB H11 H11 H 0 1 N N N -10.952 -18.677 71.124 -2.255 1.302 0.884 H11 3NB 29 3NB H12 H12 H 0 1 N N N -9.150 -18.754 68.933 -4.737 1.043 -0.901 H12 3NB 30 3NB H13 H13 H 0 1 N N N -8.502 -17.647 70.191 -4.741 1.058 0.879 H13 3NB 31 3NB H14 H14 H 0 1 N N N -12.863 -16.821 70.408 -0.802 -0.708 0.904 H14 3NB 32 3NB H15 H15 H 0 1 N N N -13.208 -18.344 71.295 -0.798 -0.722 -0.876 H15 3NB 33 3NB H16 H16 H 0 1 N N N -15.500 -17.474 67.743 1.117 -1.667 0.017 H16 3NB 34 3NB H17 H17 H 0 1 N N N -14.647 -20.362 70.729 2.524 2.392 -0.002 H17 3NB 35 3NB H18 H18 H 0 1 N N N -16.271 -21.597 71.418 5.362 2.016 -0.860 H18 3NB 36 3NB H19 H19 H 0 1 N N N -19.063 -20.672 69.635 5.949 -1.071 -0.846 H19 3NB 37 3NB H20 H20 H 0 1 N N N -18.921 -18.557 67.664 3.576 -3.131 -0.851 H20 3NB 38 # 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 3NB C18 C17 SING N N 1 3NB O10 C4 SING N N 2 3NB O11 C1 DOUB N N 3 3NB C16 C17 SING N N 4 3NB C16 C15 SING N N 5 3NB C4 C3 DOUB Y N 6 3NB C4 C5 SING Y N 7 3NB C3 C2 SING Y N 8 3NB O9 C5 SING N N 9 3NB C5 C6 DOUB Y N 10 3NB C1 C2 SING N N 11 3NB C1 C12 SING N N 12 3NB C2 C7 DOUB Y N 13 3NB C15 C14 SING N N 14 3NB C14 C13 SING N N 15 3NB C6 C7 SING Y N 16 3NB C6 O8 SING N N 17 3NB C13 C12 SING N N 18 3NB C16 H1 SING N N 19 3NB C16 H2 SING N N 20 3NB C18 H3 SING N N 21 3NB C18 H4 SING N N 22 3NB C18 H5 SING N N 23 3NB C17 H6 SING N N 24 3NB C17 H7 SING N N 25 3NB C14 H8 SING N N 26 3NB C14 H9 SING N N 27 3NB C13 H10 SING N N 28 3NB C13 H11 SING N N 29 3NB C15 H12 SING N N 30 3NB C15 H13 SING N N 31 3NB C12 H14 SING N N 32 3NB C12 H15 SING N N 33 3NB C3 H16 SING N N 34 3NB C7 H17 SING N N 35 3NB O8 H18 SING N N 36 3NB O9 H19 SING N N 37 3NB O10 H20 SING N N 38 # 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 3NB SMILES ACDLabs 12.01 "O=C(c1cc(O)c(O)c(O)c1)CCCCCCC" 3NB InChI InChI 1.03 "InChI=1S/C14H20O4/c1-2-3-4-5-6-7-11(15)10-8-12(16)14(18)13(17)9-10/h8-9,16-18H,2-7H2,1H3" 3NB InChIKey InChI 1.03 XPNDSNQZWXZZAW-UHFFFAOYSA-N 3NB SMILES_CANONICAL CACTVS 3.385 "CCCCCCCC(=O)c1cc(O)c(O)c(O)c1" 3NB SMILES CACTVS 3.385 "CCCCCCCC(=O)c1cc(O)c(O)c(O)c1" 3NB SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCCCCC(=O)c1cc(c(c(c1)O)O)O" 3NB SMILES "OpenEye OEToolkits" 1.9.2 "CCCCCCCC(=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 3NB "SYSTEMATIC NAME" ACDLabs 12.01 "1-(3,4,5-trihydroxyphenyl)octan-1-one" 3NB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-[3,4,5-tris(oxidanyl)phenyl]octan-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 3NB "Create component" 2014-09-26 RCSB 3NB "Initial release" 2015-09-09 RCSB #