data_KTG # _chem_comp.id KTG _chem_comp.name "4-{[3-(4-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 N2 O3" _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 296.321 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KTG _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 6NLK _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 KTG C10 C1 C 0 1 N N N 46.400 -80.893 -43.752 2.743 1.432 0.003 C10 KTG 1 KTG C11 C2 C 0 1 Y N N 46.629 -80.165 -45.095 4.050 0.682 0.002 C11 KTG 2 KTG C12 C3 C 0 1 Y N N 46.858 -80.888 -46.265 4.650 0.343 -1.197 C12 KTG 3 KTG C13 C4 C 0 1 Y N N 47.061 -80.227 -47.474 5.848 -0.344 -1.201 C13 KTG 4 KTG C14 C5 C 0 1 Y N N 47.031 -78.833 -47.514 6.450 -0.695 -0.000 C14 KTG 5 KTG C16 C6 C 0 1 Y N N 46.798 -78.100 -46.347 5.846 -0.353 1.201 C16 KTG 6 KTG C17 C7 C 0 1 Y N N 46.595 -78.767 -45.145 4.650 0.339 1.199 C17 KTG 7 KTG C18 C8 C 0 1 Y N N 46.856 -82.352 -38.688 -2.429 2.071 -0.000 C18 KTG 8 KTG C19 C9 C 0 1 Y N N 46.519 -82.401 -37.323 -3.729 2.530 -0.001 C19 KTG 9 KTG C20 C10 C 0 1 Y N N 46.216 -81.224 -36.634 -4.793 1.638 -0.000 C20 KTG 10 KTG C21 C11 C 0 1 Y N N 46.272 -79.993 -37.322 -4.552 0.275 0.000 C21 KTG 11 KTG C02 C12 C 0 1 N N N 45.992 -78.554 -36.871 -5.414 -0.925 0.001 C02 KTG 12 KTG C04 C13 C 0 1 N N N 46.573 -78.488 -39.158 -3.326 -1.673 0.001 C04 KTG 13 KTG C05 C14 C 0 1 Y N N 46.603 -79.952 -38.676 -3.225 -0.204 0.001 C05 KTG 14 KTG C06 C15 C 0 1 Y N N 46.904 -81.134 -39.367 -2.164 0.700 -0.005 C06 KTG 15 KTG C08 C16 C 0 1 N N N 47.385 -82.088 -41.734 0.256 1.196 -0.000 C08 KTG 16 KTG C09 C17 C 0 1 N N N 47.667 -81.479 -43.116 1.583 0.435 -0.002 C09 KTG 17 KTG N03 N1 N 0 1 N N N 46.200 -77.691 -38.008 -4.627 -2.016 0.001 N03 KTG 18 KTG N07 N2 N 0 1 N N N 47.257 -80.991 -40.781 -0.855 0.241 -0.005 N07 KTG 19 KTG O01 O1 O 0 1 N N N 45.674 -78.210 -35.787 -6.629 -0.927 0.001 O01 KTG 20 KTG O15 O2 O 0 1 N N N 47.232 -78.163 -48.733 7.628 -1.371 -0.002 O15 KTG 21 KTG O22 O3 O 0 1 N N N 46.803 -78.069 -40.259 -2.389 -2.448 0.001 O22 KTG 22 KTG H1 H1 H 0 1 N N N 45.962 -80.175 -43.043 2.683 2.055 0.896 H1 KTG 23 KTG H2 H2 H 0 1 N N N 45.691 -81.716 -43.925 2.685 2.062 -0.884 H2 KTG 24 KTG H3 H3 H 0 1 N N N 46.878 -81.967 -46.234 4.181 0.616 -2.131 H3 KTG 25 KTG H4 H4 H 0 1 N N N 47.241 -80.792 -48.377 6.317 -0.609 -2.137 H4 KTG 26 KTG H5 H5 H 0 1 N N N 46.776 -77.021 -46.379 6.312 -0.625 2.137 H5 KTG 27 KTG H6 H6 H 0 1 N N N 46.410 -78.202 -44.243 4.180 0.605 2.135 H6 KTG 28 KTG H7 H7 H 0 1 N N N 47.080 -83.267 -39.216 -1.611 2.776 -0.001 H7 KTG 29 KTG H8 H8 H 0 1 N N N 46.494 -83.350 -36.807 -3.921 3.592 -0.001 H8 KTG 30 KTG H9 H9 H 0 1 N N N 45.943 -81.256 -35.590 -5.808 2.008 -0.000 H9 KTG 31 KTG H10 H10 H 0 1 N N N 46.451 -82.668 -41.764 0.195 1.819 0.892 H10 KTG 32 KTG H11 H11 H 0 1 N N N 48.216 -82.746 -41.438 0.197 1.826 -0.888 H11 KTG 33 KTG H12 H12 H 0 1 N N N 48.066 -82.264 -43.776 1.643 -0.189 -0.894 H12 KTG 34 KTG H13 H13 H 0 1 N N N 48.413 -80.678 -43.006 1.641 -0.195 0.886 H13 KTG 35 KTG H14 H14 H 0 1 N N N 46.102 -76.696 -38.003 -4.953 -2.929 0.002 H14 KTG 36 KTG H15 H15 H 0 1 N N N 48.144 -80.530 -40.787 -0.675 -0.712 -0.009 H15 KTG 37 KTG H16 H16 H 0 1 N N N 47.182 -77.225 -48.591 8.409 -0.801 0.001 H16 KTG 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 KTG O15 C14 SING N N 1 KTG C14 C13 DOUB Y N 2 KTG C14 C16 SING Y N 3 KTG C13 C12 SING Y N 4 KTG C16 C17 DOUB Y N 5 KTG C12 C11 DOUB Y N 6 KTG C17 C11 SING Y N 7 KTG C11 C10 SING N N 8 KTG C10 C09 SING N N 9 KTG C09 C08 SING N N 10 KTG C08 N07 SING N N 11 KTG N07 C06 SING N N 12 KTG O22 C04 DOUB N N 13 KTG C06 C18 DOUB Y N 14 KTG C06 C05 SING Y N 15 KTG C04 C05 SING N N 16 KTG C04 N03 SING N N 17 KTG C18 C19 SING Y N 18 KTG C05 C21 DOUB Y N 19 KTG N03 C02 SING N N 20 KTG C19 C20 DOUB Y N 21 KTG C21 C02 SING N N 22 KTG C21 C20 SING Y N 23 KTG C02 O01 DOUB N N 24 KTG C10 H1 SING N N 25 KTG C10 H2 SING N N 26 KTG C12 H3 SING N N 27 KTG C13 H4 SING N N 28 KTG C16 H5 SING N N 29 KTG C17 H6 SING N N 30 KTG C18 H7 SING N N 31 KTG C19 H8 SING N N 32 KTG C20 H9 SING N N 33 KTG C08 H10 SING N N 34 KTG C08 H11 SING N N 35 KTG C09 H12 SING N N 36 KTG C09 H13 SING N N 37 KTG N03 H14 SING N N 38 KTG N07 H15 SING N N 39 KTG O15 H16 SING N N 40 # # 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 KTG SMILES ACDLabs 12.01 "C(CCNc2cccc1C(=O)NC(c12)=O)c3ccc(cc3)O" KTG InChI InChI 1.03 "InChI=1S/C17H16N2O3/c20-12-8-6-11(7-9-12)3-2-10-18-14-5-1-4-13-15(14)17(22)19-16(13)21/h1,4-9,18,20H,2-3,10H2,(H,19,21,22)" KTG InChIKey InChI 1.03 ZVCRTIXCBWXHPP-UHFFFAOYSA-N KTG SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(CCCNc2cccc3C(=O)NC(=O)c23)cc1" KTG SMILES CACTVS 3.385 "Oc1ccc(CCCNc2cccc3C(=O)NC(=O)c23)cc1" KTG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)NCCCc3ccc(cc3)O)C(=O)NC2=O" KTG SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)NCCCc3ccc(cc3)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 KTG "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[3-(4-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione" KTG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[3-(4-hydroxyphenyl)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 KTG "Create component" 2019-01-13 RCSB KTG "Initial release" 2019-05-08 RCSB ##