data_KSY # _chem_comp.id KSY _chem_comp.name "4-{[3-(3-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 KSY _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 6NLN _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 KSY C21 C1 C 0 1 Y N N 46.285 -80.145 -37.241 4.485 0.315 -0.101 C21 KSY 1 KSY C20 C2 C 0 1 Y N N 46.212 -81.316 -36.483 4.699 1.676 -0.236 C20 KSY 2 KSY C19 C3 C 0 1 Y N N 46.519 -82.537 -37.102 3.618 2.547 -0.270 C19 KSY 3 KSY C18 C4 C 0 1 Y N N 46.881 -82.585 -38.461 2.329 2.071 -0.170 C18 KSY 4 KSY C17 C5 C 0 1 Y N N 47.031 -81.187 -46.230 -4.651 0.346 1.519 C17 KSY 5 KSY C16 C6 C 0 1 Y N N 47.200 -80.408 -47.371 -5.838 -0.353 1.640 C16 KSY 6 KSY C15 C7 C 0 1 Y N N 47.041 -79.029 -47.290 -6.491 -0.809 0.512 C15 KSY 7 KSY C10 C8 C 0 1 N N N 46.509 -81.417 -43.719 -2.824 1.357 0.138 C10 KSY 8 KSY C13 C9 C 0 1 Y N N 46.716 -78.445 -46.064 -5.956 -0.565 -0.744 C13 KSY 9 KSY C02 C10 C 0 1 N N N 46.022 -78.674 -36.909 5.369 -0.867 -0.031 C02 KSY 10 KSY C04 C11 C 0 1 N N N 46.620 -78.769 -39.153 3.297 -1.645 0.120 C04 KSY 11 KSY C05 C12 C 0 1 Y N N 46.636 -80.199 -38.586 3.168 -0.183 -0.005 C05 KSY 12 KSY C06 C13 C 0 1 Y N N 46.940 -81.418 -39.210 2.091 0.701 -0.034 C06 KSY 13 KSY C08 C14 C 0 1 N N N 47.481 -82.418 -41.558 -0.335 1.159 0.039 C08 KSY 14 KSY C09 C15 C 0 1 N N N 47.772 -81.850 -42.963 -1.646 0.381 0.170 C09 KSY 15 KSY C11 C16 C 0 1 Y N N 46.719 -80.599 -45.006 -4.115 0.590 0.268 C11 KSY 16 KSY C12 C17 C 0 1 Y N N 46.555 -79.228 -44.935 -4.765 0.136 -0.864 C12 KSY 17 KSY N03 N1 N 0 1 N N N 46.256 -77.879 -38.085 4.603 -1.965 0.103 N03 KSY 18 KSY N07 N2 N 0 1 N N N 47.299 -81.310 -40.624 0.793 0.225 0.070 N07 KSY 19 KSY O01 O1 O 0 1 N N N 45.683 -78.252 -35.863 6.582 -0.850 -0.085 O01 KSY 20 KSY O14 O2 O 0 1 N N N 46.544 -77.064 -45.924 -6.597 -1.013 -1.856 O14 KSY 21 KSY O22 O3 O 0 1 N N N 46.843 -78.409 -40.267 2.376 -2.431 0.226 O22 KSY 22 KSY H1 H1 H 0 1 N N N 45.925 -81.282 -35.442 5.706 2.060 -0.314 H1 KSY 23 KSY H2 H2 H 0 1 N N N 46.477 -83.451 -36.529 3.790 3.609 -0.374 H2 KSY 24 KSY H3 H3 H 0 1 N N N 47.114 -83.533 -38.923 1.498 2.760 -0.198 H3 KSY 25 KSY H4 H4 H 0 1 N N N 47.143 -82.259 -46.294 -4.143 0.705 2.402 H4 KSY 26 KSY H5 H5 H 0 1 N N N 47.453 -80.872 -48.313 -6.254 -0.543 2.619 H5 KSY 27 KSY H6 H6 H 0 1 N N N 47.168 -78.414 -48.169 -7.418 -1.355 0.608 H6 KSY 28 KSY H7 H7 H 0 1 N N N 45.902 -80.808 -43.033 -2.735 2.061 0.965 H7 KSY 29 KSY H8 H8 H 0 1 N N N 45.954 -82.327 -43.990 -2.818 1.902 -0.806 H8 KSY 30 KSY H9 H9 H 0 1 N N N 46.566 -83.028 -41.589 -0.330 1.704 -0.905 H9 KSY 31 KSY H10 H10 H 0 1 N N N 48.326 -83.041 -41.230 -0.246 1.863 0.866 H10 KSY 32 KSY H11 H11 H 0 1 N N N 48.283 -82.625 -43.553 -1.652 -0.165 1.114 H11 KSY 33 KSY H12 H12 H 0 1 N N N 48.431 -80.976 -42.856 -1.735 -0.324 -0.657 H12 KSY 34 KSY H13 H13 H 0 1 N N N 46.300 -78.766 -43.993 -4.346 0.327 -1.841 H13 KSY 35 KSY H14 H14 H 0 1 N N N 46.179 -76.884 -38.148 4.947 -2.869 0.170 H14 KSY 36 KSY H15 H15 H 0 1 N N N 48.168 -80.814 -40.635 0.631 -0.728 0.163 H15 KSY 37 KSY H16 H16 H 0 1 N N N 46.328 -76.861 -45.021 -7.234 -0.384 -2.223 H16 KSY 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 KSY C16 C15 DOUB Y N 1 KSY C16 C17 SING Y N 2 KSY C15 C13 SING Y N 3 KSY C17 C11 DOUB Y N 4 KSY C13 O14 SING N N 5 KSY C13 C12 DOUB Y N 6 KSY C11 C12 SING Y N 7 KSY C11 C10 SING N N 8 KSY C10 C09 SING N N 9 KSY C09 C08 SING N N 10 KSY C08 N07 SING N N 11 KSY N07 C06 SING N N 12 KSY O22 C04 DOUB N N 13 KSY C06 C05 DOUB Y N 14 KSY C06 C18 SING Y N 15 KSY C04 C05 SING N N 16 KSY C04 N03 SING N N 17 KSY C05 C21 SING Y N 18 KSY C18 C19 DOUB Y N 19 KSY N03 C02 SING N N 20 KSY C21 C02 SING N N 21 KSY C21 C20 DOUB Y N 22 KSY C19 C20 SING Y N 23 KSY C02 O01 DOUB N N 24 KSY C20 H1 SING N N 25 KSY C19 H2 SING N N 26 KSY C18 H3 SING N N 27 KSY C17 H4 SING N N 28 KSY C16 H5 SING N N 29 KSY C15 H6 SING N N 30 KSY C10 H7 SING N N 31 KSY C10 H8 SING N N 32 KSY C08 H9 SING N N 33 KSY C08 H10 SING N N 34 KSY C09 H11 SING N N 35 KSY C09 H12 SING N N 36 KSY C12 H13 SING N N 37 KSY N03 H14 SING N N 38 KSY N07 H15 SING N N 39 KSY O14 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 KSY SMILES ACDLabs 12.01 "c21C(=O)NC(c1c(ccc2)NCCCc3cccc(O)c3)=O" KSY InChI InChI 1.03 "InChI=1S/C17H16N2O3/c20-12-6-1-4-11(10-12)5-3-9-18-14-8-2-7-13-15(14)17(22)19-16(13)21/h1-2,4,6-8,10,18,20H,3,5,9H2,(H,19,21,22)" KSY InChIKey InChI 1.03 FOSBKXYPBTUPHU-UHFFFAOYSA-N KSY SMILES_CANONICAL CACTVS 3.385 "Oc1cccc(CCCNc2cccc3C(=O)NC(=O)c23)c1" KSY SMILES CACTVS 3.385 "Oc1cccc(CCCNc2cccc3C(=O)NC(=O)c23)c1" KSY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)O)CCCNc2cccc3c2C(=O)NC3=O" KSY SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)O)CCCNc2cccc3c2C(=O)NC3=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 KSY "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[3-(3-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione" KSY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[3-(3-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 KSY "Create component" 2019-01-13 RCSB KSY "Initial release" 2019-05-08 RCSB ##