data_KTM # _chem_comp.id KTM _chem_comp.name "4-{[(2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 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 268.267 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KTM _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 6NLI _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 KTM C19 C1 C 0 1 Y N N 18.834 -79.173 -6.330 3.231 -0.392 0.013 C19 KTM 1 KTM C18 C2 C 0 1 Y N N 18.211 -80.333 -5.853 3.458 -1.756 -0.038 C18 KTM 2 KTM C17 C3 C 0 1 Y N N 18.864 -81.569 -5.975 2.385 -2.638 -0.023 C17 KTM 3 KTM C16 C4 C 0 1 Y N N 20.134 -81.660 -6.572 1.091 -2.168 0.043 C16 KTM 4 KTM C14 C5 C 0 1 Y N N 24.957 -80.816 -8.910 -3.413 0.059 -0.924 C14 KTM 5 KTM C10 C6 C 0 1 Y N N 24.897 -81.811 -6.708 -3.544 -0.372 1.431 C10 KTM 6 KTM C13 C7 C 0 1 Y N N 26.313 -80.540 -8.744 -4.609 0.759 -0.861 C13 KTM 7 KTM C02 C8 C 0 1 N N N 18.395 -77.693 -6.357 4.104 0.800 0.016 C02 KTM 8 KTM C04 C9 C 0 1 N N N 20.530 -77.835 -7.362 2.025 1.566 0.128 C04 KTM 9 KTM C05 C10 C 0 1 Y N N 20.101 -79.260 -6.928 1.910 0.099 0.088 C05 KTM 10 KTM C06 C11 C 0 1 Y N N 20.759 -80.507 -7.048 0.840 -0.795 0.096 C06 KTM 11 KTM C08 C12 C 0 1 N N N 22.774 -81.751 -8.069 -1.583 -1.269 0.162 C08 KTM 12 KTM C09 C13 C 0 1 Y N N 24.260 -81.460 -7.893 -2.882 -0.507 0.226 C09 KTM 13 KTM C11 C14 C 0 1 Y N N 26.247 -81.535 -6.547 -4.736 0.327 1.491 C11 KTM 14 KTM C12 C15 C 0 1 Y N N 26.952 -80.898 -7.564 -5.268 0.891 0.346 C12 KTM 15 KTM N03 N1 N 0 1 N N N 19.455 -76.937 -6.980 3.328 1.897 0.082 N03 KTM 16 KTM N07 N2 N 0 1 N N N 22.073 -80.535 -7.680 -0.463 -0.324 0.153 N07 KTM 17 KTM O01 O1 O 0 1 N N N 17.381 -77.234 -5.949 5.318 0.791 -0.032 O01 KTM 18 KTM O15 O2 O 0 1 N N N 24.296 -80.451 -10.097 -2.766 -0.078 -2.111 O15 KTM 19 KTM O20 O3 O 0 1 N N N 21.545 -77.507 -7.906 1.098 2.348 0.191 O20 KTM 20 KTM H1 H1 H 0 1 N N N 17.235 -80.277 -5.394 4.468 -2.135 -0.091 H1 KTM 21 KTM H2 H2 H 0 1 N N N 18.384 -82.463 -5.605 2.566 -3.702 -0.064 H2 KTM 22 KTM H3 H3 H 0 1 N N N 20.624 -82.618 -6.662 0.267 -2.865 0.054 H3 KTM 23 KTM H4 H4 H 0 1 N N N 24.344 -82.296 -5.917 -3.131 -0.812 2.326 H4 KTM 24 KTM H5 H5 H 0 1 N N N 26.866 -80.049 -9.531 -5.024 1.200 -1.755 H5 KTM 25 KTM H6 H6 H 0 1 N N N 22.555 -81.998 -9.118 -1.501 -1.922 1.030 H6 KTM 26 KTM H7 H7 H 0 1 N N N 22.471 -82.589 -7.424 -1.559 -1.869 -0.748 H7 KTM 27 KTM H8 H8 H 0 1 N N N 26.750 -81.814 -5.633 -5.253 0.432 2.434 H8 KTM 28 KTM H9 H9 H 0 1 N N N 28.002 -80.681 -7.435 -6.199 1.436 0.396 H9 KTM 29 KTM H10 H10 H 0 1 N N N 19.450 -75.948 -7.126 3.664 2.807 0.096 H10 KTM 30 KTM H11 H11 H 0 1 N N N 22.686 -80.062 -7.047 -0.633 0.630 0.187 H11 KTM 31 KTM H12 H12 H 0 1 N N N 23.384 -80.711 -10.045 -2.133 0.630 -2.297 H12 KTM 32 # # 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 KTM O15 C14 SING N N 1 KTM C14 C13 DOUB Y N 2 KTM C14 C09 SING Y N 3 KTM C13 C12 SING Y N 4 KTM C08 C09 SING N N 5 KTM C08 N07 SING N N 6 KTM O20 C04 DOUB N N 7 KTM C09 C10 DOUB Y N 8 KTM N07 C06 SING N N 9 KTM C12 C11 DOUB Y N 10 KTM C04 N03 SING N N 11 KTM C04 C05 SING N N 12 KTM C06 C05 DOUB Y N 13 KTM C06 C16 SING Y N 14 KTM N03 C02 SING N N 15 KTM C05 C19 SING Y N 16 KTM C10 C11 SING Y N 17 KTM C16 C17 DOUB Y N 18 KTM C02 C19 SING N N 19 KTM C02 O01 DOUB N N 20 KTM C19 C18 DOUB Y N 21 KTM C17 C18 SING Y N 22 KTM C18 H1 SING N N 23 KTM C17 H2 SING N N 24 KTM C16 H3 SING N N 25 KTM C10 H4 SING N N 26 KTM C13 H5 SING N N 27 KTM C08 H6 SING N N 28 KTM C08 H7 SING N N 29 KTM C11 H8 SING N N 30 KTM C12 H9 SING N N 31 KTM N03 H10 SING N N 32 KTM N07 H11 SING N N 33 KTM O15 H12 SING N N 34 # # 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 KTM SMILES ACDLabs 12.01 "c21cccc(c1C(NC2=O)=O)NCc3c(cccc3)O" KTM InChI InChI 1.03 "InChI=1S/C15H12N2O3/c18-12-7-2-1-4-9(12)8-16-11-6-3-5-10-13(11)15(20)17-14(10)19/h1-7,16,18H,8H2,(H,17,19,20)" KTM InChIKey InChI 1.03 LGIZVMOUWUZRKO-UHFFFAOYSA-N KTM SMILES_CANONICAL CACTVS 3.385 "Oc1ccccc1CNc2cccc3C(=O)NC(=O)c23" KTM SMILES CACTVS 3.385 "Oc1ccccc1CNc2cccc3C(=O)NC(=O)c23" KTM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)CNc2cccc3c2C(=O)NC3=O)O" KTM SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)CNc2cccc3c2C(=O)NC3=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 KTM "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[(2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione" KTM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[(2-hydroxyphenyl)methylamino]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 KTM "Create component" 2019-01-13 RCSB KTM "Initial release" 2019-05-08 RCSB ##