data_KJG # _chem_comp.id KJG _chem_comp.name "2~3~,2~6~-dihydroxy[1~1~,2~1~:2~4~,3~1~-terphenyl]-2~2~,2~5~-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H12 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-14 _chem_comp.pdbx_modified_date 2019-12-13 _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 292.285 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KJG _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 6ND7 _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 KJG O1 O1 O 0 1 N N N 31.626 2.326 29.380 1.271 -2.307 0.003 O1 KJG 1 KJG O2 O2 O 0 1 N N N 27.463 2.858 25.970 -1.271 2.309 0.004 O2 KJG 2 KJG C C1 C 0 1 N N N 28.672 1.499 27.510 0.794 1.214 -0.001 C KJG 3 KJG O O3 O 0 1 N N N 27.817 0.525 27.258 1.495 2.372 -0.003 O KJG 4 KJG C1 C2 C 0 1 N N N 29.727 1.309 28.363 1.450 0.021 -0.000 C1 KJG 5 KJG C10 C3 C 0 1 Y N N 27.661 7.170 26.168 -4.999 0.562 1.085 C10 KJG 6 KJG C11 C4 C 0 1 Y N N 27.886 5.901 26.683 -3.620 0.537 1.092 C11 KJG 7 KJG C12 C5 C 0 1 Y N N 29.993 -0.002 29.015 2.928 -0.009 -0.000 C12 KJG 8 KJG C13 C6 C 0 1 Y N N 29.787 -0.172 30.381 3.619 -0.533 1.095 C13 KJG 9 KJG C14 C7 C 0 1 Y N N 30.031 -1.397 30.980 4.998 -0.559 1.088 C14 KJG 10 KJG C15 C8 C 0 1 Y N N 30.476 -2.464 30.228 5.697 -0.067 -0.001 C15 KJG 11 KJG C16 C9 C 0 1 Y N N 30.686 -2.306 28.873 5.019 0.453 -1.089 C16 KJG 12 KJG C17 C10 C 0 1 Y N N 30.449 -1.083 28.268 3.640 0.480 -1.098 C17 KJG 13 KJG C2 C11 C 0 1 N N N 30.646 2.403 28.590 0.685 -1.243 0.002 C2 KJG 14 KJG C3 C12 C 0 1 N N N 30.413 3.692 27.873 -0.794 -1.212 0.002 C3 KJG 15 KJG C4 C13 C 0 1 N N N 29.352 3.903 27.036 -1.450 -0.020 -0.001 C4 KJG 16 KJG C5 C14 C 0 1 N N N 28.421 2.797 26.793 -0.685 1.244 0.006 C5 KJG 17 KJG C6 C15 C 0 1 Y N N 29.086 5.238 26.432 -2.928 0.011 -0.001 C6 KJG 18 KJG C7 C16 C 0 1 Y N N 30.050 5.874 25.646 -3.639 -0.487 -1.095 C7 KJG 19 KJG C8 C17 C 0 1 Y N N 29.822 7.149 25.147 -5.018 -0.456 -1.089 C8 KJG 20 KJG C9 C18 C 0 1 Y N N 28.628 7.796 25.403 -5.697 0.062 -0.001 C9 KJG 21 KJG O3 O4 O 0 1 N N N 31.344 4.621 28.054 -1.495 -2.371 0.003 O3 KJG 22 KJG H1 H1 H 0 1 N N N 27.175 0.823 26.624 0.943 3.166 -0.004 H1 KJG 23 KJG H2 H2 H 0 1 N N N 26.725 7.672 26.366 -5.535 0.969 1.930 H2 KJG 24 KJG H3 H3 H 0 1 N N N 27.125 5.424 27.283 -3.076 0.924 1.941 H3 KJG 25 KJG H4 H4 H 0 1 N N N 29.435 0.656 30.978 3.075 -0.916 1.945 H4 KJG 26 KJG H5 H5 H 0 1 N N N 29.872 -1.517 32.041 5.534 -0.964 1.934 H5 KJG 27 KJG H6 H6 H 0 1 N N N 30.659 -3.419 30.697 6.777 -0.089 -0.001 H6 KJG 28 KJG H7 H7 H 0 1 N N N 31.037 -3.139 28.282 5.570 0.835 -1.935 H7 KJG 29 KJG H8 H8 H 0 1 N N N 30.620 -0.968 27.208 3.112 0.886 -1.947 H8 KJG 30 KJG H9 H9 H 0 1 N N N 30.979 5.370 25.425 -3.111 -0.895 -1.944 H9 KJG 31 KJG H10 H10 H 0 1 N N N 30.582 7.638 24.555 -5.570 -0.844 -1.933 H10 KJG 32 KJG H11 H11 H 0 1 N N N 28.451 8.785 25.008 -6.777 0.084 -0.001 H11 KJG 33 KJG H12 H12 H 0 1 N N N 31.999 4.299 28.662 -0.943 -3.165 0.004 H12 KJG 34 # # 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 KJG C8 C9 DOUB Y N 1 KJG C8 C7 SING Y N 2 KJG C9 C10 SING Y N 3 KJG C7 C6 DOUB Y N 4 KJG O2 C5 DOUB N N 5 KJG C10 C11 DOUB Y N 6 KJG C6 C11 SING Y N 7 KJG C6 C4 SING N N 8 KJG C5 C4 SING N N 9 KJG C5 C SING N N 10 KJG C4 C3 DOUB N N 11 KJG O C SING N N 12 KJG C C1 DOUB N N 13 KJG C3 O3 SING N N 14 KJG C3 C2 SING N N 15 KJG C17 C16 DOUB Y N 16 KJG C17 C12 SING Y N 17 KJG C1 C2 SING N N 18 KJG C1 C12 SING N N 19 KJG C2 O1 DOUB N N 20 KJG C16 C15 SING Y N 21 KJG C12 C13 DOUB Y N 22 KJG C15 C14 DOUB Y N 23 KJG C13 C14 SING Y N 24 KJG O H1 SING N N 25 KJG C10 H2 SING N N 26 KJG C11 H3 SING N N 27 KJG C13 H4 SING N N 28 KJG C14 H5 SING N N 29 KJG C15 H6 SING N N 30 KJG C16 H7 SING N N 31 KJG C17 H8 SING N N 32 KJG C7 H9 SING N N 33 KJG C8 H10 SING N N 34 KJG C9 H11 SING N N 35 KJG O3 H12 SING N N 36 # # 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 KJG SMILES ACDLabs 12.01 "O=C1C(=C(O)C(=O)C(=C1O)c2ccccc2)c3ccccc3" KJG InChI InChI 1.03 "InChI=1S/C18H12O4/c19-15-13(11-7-3-1-4-8-11)16(20)18(22)14(17(15)21)12-9-5-2-6-10-12/h1-10,19,22H" KJG InChIKey InChI 1.03 HZKFHDXTSAYOSN-UHFFFAOYSA-N KJG SMILES_CANONICAL CACTVS 3.385 "OC1=C(C(=O)C(=C(C1=O)c2ccccc2)O)c3ccccc3" KJG SMILES CACTVS 3.385 "OC1=C(C(=O)C(=C(C1=O)c2ccccc2)O)c3ccccc3" KJG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2=C(C(=O)C(=C(C2=O)O)c3ccccc3)O" KJG SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2=C(C(=O)C(=C(C2=O)O)c3ccccc3)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 KJG "SYSTEMATIC NAME" ACDLabs 12.01 "2~3~,2~6~-dihydroxy[1~1~,2~1~:2~4~,3~1~-terphenyl]-2~2~,2~5~-dione" KJG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2,5-bis(oxidanyl)-3,6-diphenyl-cyclohexa-2,5-diene-1,4-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KJG "Create component" 2018-12-14 RCSB KJG "Initial release" 2019-12-18 RCSB ##