data_KT4 # _chem_comp.id KT4 _chem_comp.name "4-{[3-(2,4-dihydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-13 _chem_comp.pdbx_modified_date 2019-05-03 _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 312.320 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KT4 _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 6NLL _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 KT4 C02 C1 C 0 1 N N N 45.971 -78.362 -36.867 -5.616 -0.926 -0.034 C02 KT4 1 KT4 C04 C2 C 0 1 N N N 46.496 -78.202 -39.149 -3.530 -1.681 -0.004 C04 KT4 2 KT4 C05 C3 C 0 1 Y N N 46.586 -79.678 -38.723 -3.426 -0.213 0.038 C05 KT4 3 KT4 C06 C4 C 0 1 Y N N 46.897 -80.815 -39.485 -2.362 0.687 0.086 C06 KT4 4 KT4 C08 C5 C 0 1 N N N 47.305 -81.699 -41.852 0.058 1.175 0.155 C08 KT4 5 KT4 C09 C6 C 0 1 N N N 47.512 -81.087 -43.244 1.383 0.409 0.166 C09 KT4 6 KT4 C10 C7 C 0 1 N N N 46.230 -80.417 -43.719 2.546 1.402 0.219 C10 KT4 7 KT4 C11 C8 C 0 1 Y N N 46.373 -79.586 -45.004 3.850 0.648 0.229 C11 KT4 8 KT4 C12 C9 C 0 1 Y N N 46.170 -78.209 -44.968 4.472 0.361 1.429 C12 KT4 9 KT4 C13 C10 C 0 1 Y N N 46.287 -77.455 -46.122 5.668 -0.331 1.442 C13 KT4 10 KT4 C14 C11 C 0 1 Y N N 46.605 -78.077 -47.320 6.248 -0.738 0.249 C14 KT4 11 KT4 C16 C12 C 0 1 Y N N 46.808 -79.451 -47.359 5.627 -0.451 -0.956 C16 KT4 12 KT4 C17 C13 C 0 1 Y N N 46.688 -80.201 -46.195 4.423 0.237 -0.966 C17 KT4 13 KT4 C19 C14 C 0 1 Y N N 46.911 -82.060 -38.870 -2.623 2.059 0.117 C19 KT4 14 KT4 C20 C15 C 0 1 Y N N 46.609 -82.172 -37.500 -3.921 2.522 0.100 C20 KT4 15 KT4 C21 C16 C 0 1 Y N N 46.276 -81.039 -36.741 -4.988 1.634 0.055 C21 KT4 16 KT4 C22 C17 C 0 1 Y N N 46.272 -79.782 -37.363 -4.751 0.271 0.021 C22 KT4 17 KT4 N03 N1 N 0 1 N N N 46.147 -77.454 -37.973 -4.832 -2.019 -0.042 N03 KT4 18 KT4 N07 N2 N 0 1 N N N 47.215 -80.614 -40.890 -1.055 0.224 0.104 N07 KT4 19 KT4 O01 O1 O 0 1 N N N 45.673 -78.053 -35.776 -6.831 -0.924 -0.062 O01 KT4 20 KT4 O15 O2 O 0 1 N N N 46.705 -77.321 -48.495 7.426 -1.417 0.262 O15 KT4 21 KT4 O18 O3 O 0 1 N N N 46.900 -81.578 -46.218 3.811 0.520 -2.146 O18 KT4 22 KT4 O23 O4 O 0 1 N N N 46.685 -77.739 -40.232 -2.596 -2.459 -0.003 O23 KT4 23 KT4 H1 H1 H 0 1 N N N 46.376 -82.288 -41.838 -0.020 1.777 1.060 H1 KT4 24 KT4 H2 H2 H 0 1 N N N 48.155 -82.350 -41.601 0.021 1.825 -0.719 H2 KT4 25 KT4 H3 H3 H 0 1 N N N 47.791 -81.881 -43.952 1.420 -0.241 1.039 H3 KT4 26 KT4 H4 H4 H 0 1 N N N 48.317 -80.339 -43.196 1.461 -0.194 -0.739 H4 KT4 27 KT4 H5 H5 H 0 1 N N N 45.876 -79.751 -42.919 2.509 2.052 -0.655 H5 KT4 28 KT4 H6 H6 H 0 1 N N N 45.481 -81.202 -43.901 2.467 2.005 1.124 H6 KT4 29 KT4 H7 H7 H 0 1 N N N 45.920 -77.727 -44.034 4.023 0.677 2.359 H7 KT4 30 KT4 H8 H8 H 0 1 N N N 46.131 -76.387 -46.090 6.153 -0.554 2.381 H8 KT4 31 KT4 H9 H9 H 0 1 N N N 47.058 -79.935 -48.291 6.076 -0.767 -1.886 H9 KT4 32 KT4 H10 H10 H 0 1 N N N 47.154 -82.943 -39.443 -1.803 2.760 0.154 H10 KT4 33 KT4 H11 H11 H 0 1 N N N 46.634 -83.142 -37.026 -4.111 3.585 0.124 H11 KT4 34 KT4 H12 H12 H 0 1 N N N 46.027 -81.134 -35.694 -6.002 2.007 0.042 H12 KT4 35 KT4 H13 H13 H 0 1 N N N 46.043 -76.460 -37.929 -5.161 -2.931 -0.073 H13 KT4 36 KT4 H14 H14 H 0 1 N N N 48.105 -80.158 -40.907 -0.878 -0.730 0.082 H14 KT4 37 KT4 H15 H15 H 0 1 N N N 46.540 -76.406 -48.299 7.325 -2.378 0.312 H15 KT4 38 KT4 H16 H16 H 0 1 N N N 46.779 -81.932 -45.345 3.195 -0.164 -2.443 H16 KT4 39 # # 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 KT4 O15 C14 SING N N 1 KT4 C16 C14 DOUB Y N 2 KT4 C16 C17 SING Y N 3 KT4 C14 C13 SING Y N 4 KT4 O18 C17 SING N N 5 KT4 C17 C11 DOUB Y N 6 KT4 C13 C12 DOUB Y N 7 KT4 C11 C12 SING Y N 8 KT4 C11 C10 SING N N 9 KT4 C10 C09 SING N N 10 KT4 C09 C08 SING N N 11 KT4 C08 N07 SING N N 12 KT4 N07 C06 SING N N 13 KT4 O23 C04 DOUB N N 14 KT4 C06 C19 DOUB Y N 15 KT4 C06 C05 SING Y N 16 KT4 C04 C05 SING N N 17 KT4 C04 N03 SING N N 18 KT4 C19 C20 SING Y N 19 KT4 C05 C22 DOUB Y N 20 KT4 N03 C02 SING N N 21 KT4 C20 C21 DOUB Y N 22 KT4 C22 C02 SING N N 23 KT4 C22 C21 SING Y N 24 KT4 C02 O01 DOUB N N 25 KT4 C08 H1 SING N N 26 KT4 C08 H2 SING N N 27 KT4 C09 H3 SING N N 28 KT4 C09 H4 SING N N 29 KT4 C10 H5 SING N N 30 KT4 C10 H6 SING N N 31 KT4 C12 H7 SING N N 32 KT4 C13 H8 SING N N 33 KT4 C16 H9 SING N N 34 KT4 C19 H10 SING N N 35 KT4 C20 H11 SING N N 36 KT4 C21 H12 SING N N 37 KT4 N03 H13 SING N N 38 KT4 N07 H14 SING N N 39 KT4 O15 H15 SING N N 40 KT4 O18 H16 SING N N 41 # # 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 KT4 SMILES ACDLabs 12.01 "C1(=O)c2c(C(N1)=O)c(ccc2)NCCCc3ccc(cc3O)O" KT4 InChI InChI 1.03 "InChI=1S/C17H16N2O4/c20-11-7-6-10(14(21)9-11)3-2-8-18-13-5-1-4-12-15(13)17(23)19-16(12)22/h1,4-7,9,18,20-21H,2-3,8H2,(H,19,22,23)" KT4 InChIKey InChI 1.03 VXZFLUMBYFLMPU-UHFFFAOYSA-N KT4 SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(CCCNc2cccc3C(=O)NC(=O)c23)c(O)c1" KT4 SMILES CACTVS 3.385 "Oc1ccc(CCCNc2cccc3C(=O)NC(=O)c23)c(O)c1" KT4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)NCCCc3ccc(cc3O)O)C(=O)NC2=O" KT4 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)NCCCc3ccc(cc3O)O)C(=O)NC2=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 KT4 "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[3-(2,4-dihydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione" KT4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[3-[2,4-bis(oxidanyl)phenyl]propylamino]isoindole-1,3-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 KT4 "Create component" 2019-01-13 RCSB KT4 "Initial release" 2019-05-08 RCSB ##