data_KTV # _chem_comp.id KTV _chem_comp.name "4-{[(3-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 KTV _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 6NLJ _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 KTV C02 C1 C 0 1 N N N -8.454 103.245 -40.958 2.141 -1.569 -0.133 C02 KTV 1 KTV C04 C2 C 0 1 N N N -6.983 103.717 -42.722 4.239 -0.873 0.066 C04 KTV 2 KTV C05 C3 C 0 1 Y N N -8.276 104.518 -42.981 3.401 0.344 0.108 C05 KTV 3 KTV C06 C4 C 0 1 Y N N -9.150 104.228 -41.929 2.068 -0.102 -0.017 C06 KTV 4 KTV C07 C5 C 0 1 Y N N -10.434 104.807 -41.903 1.026 0.823 -0.009 C07 KTV 5 KTV C09 C6 C 0 1 N N N -12.650 104.873 -40.643 -1.379 1.375 -0.122 C09 KTV 6 KTV C10 C7 C 0 1 Y N N -13.110 104.450 -39.250 -2.697 0.659 -0.268 C10 KTV 7 KTV C11 C8 C 0 1 Y N N -13.300 103.109 -38.927 -3.379 0.232 0.855 C11 KTV 8 KTV C12 C9 C 0 1 Y N N -13.715 102.772 -37.636 -4.593 -0.427 0.719 C12 KTV 9 KTV C14 C10 C 0 1 Y N N -13.939 103.763 -36.696 -5.118 -0.656 -0.544 C14 KTV 10 KTV C15 C11 C 0 1 Y N N -13.755 105.092 -37.026 -4.432 -0.227 -1.664 C15 KTV 11 KTV C16 C12 C 0 1 Y N N -13.337 105.433 -38.300 -3.225 0.434 -1.526 C16 KTV 12 KTV C17 C13 C 0 1 Y N N -10.824 105.676 -42.921 1.315 2.183 0.123 C17 KTV 13 KTV C18 C14 C 0 1 Y N N -9.948 105.961 -43.978 2.620 2.609 0.244 C18 KTV 14 KTV C19 C15 C 0 1 Y N N -8.671 105.388 -44.017 3.666 1.696 0.237 C19 KTV 15 KTV N03 N1 N 0 1 N N N -7.150 102.983 -41.497 3.433 -1.941 -0.073 N03 KTV 16 KTV N08 N2 N 0 1 N N N -11.271 104.466 -40.762 -0.289 0.397 -0.131 N08 KTV 17 KTV O01 O1 O 0 1 N N N -8.834 102.738 -39.939 1.193 -2.318 -0.257 O01 KTV 18 KTV O13 O2 O 0 1 N N N -13.910 101.435 -37.266 -5.265 -0.848 1.823 O13 KTV 19 KTV O20 O3 O 0 1 N N N -6.018 103.686 -43.388 5.450 -0.904 0.147 O20 KTV 20 KTV H1 H1 H 0 1 N N N -12.735 105.964 -40.756 -1.250 2.071 -0.950 H1 KTV 21 KTV H2 H2 H 0 1 N N N -13.260 104.376 -41.412 -1.367 1.924 0.820 H2 KTV 22 KTV H3 H3 H 0 1 N N N -13.129 102.339 -39.665 -2.968 0.411 1.837 H3 KTV 23 KTV H4 H4 H 0 1 N N N -14.259 103.496 -35.700 -6.062 -1.169 -0.652 H4 KTV 24 KTV H5 H5 H 0 1 N N N -13.937 105.863 -36.291 -4.840 -0.405 -2.648 H5 KTV 25 KTV H6 H6 H 0 1 N N N -13.187 106.471 -38.556 -2.693 0.772 -2.403 H6 KTV 26 KTV H7 H7 H 0 1 N N N -11.803 106.131 -42.895 0.512 2.905 0.130 H7 KTV 27 KTV H8 H8 H 0 1 N N N -10.261 106.628 -44.768 2.832 3.664 0.345 H8 KTV 28 KTV H9 H9 H 0 1 N N N -7.997 105.610 -44.831 4.685 2.040 0.332 H9 KTV 29 KTV H10 H10 H 0 1 N N N -6.464 102.383 -41.085 3.742 -2.859 -0.127 H10 KTV 30 KTV H11 H11 H 0 1 N N N -11.274 103.467 -40.713 -0.485 -0.548 -0.222 H11 KTV 31 KTV H12 H12 H 0 1 N N N -14.190 101.395 -36.359 -5.884 -0.196 2.179 H12 KTV 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 KTV C19 C18 DOUB Y N 1 KTV C19 C05 SING Y N 2 KTV C18 C17 SING Y N 3 KTV O20 C04 DOUB N N 4 KTV C05 C04 SING N N 5 KTV C05 C06 DOUB Y N 6 KTV C17 C07 DOUB Y N 7 KTV C04 N03 SING N N 8 KTV C06 C07 SING Y N 9 KTV C06 C02 SING N N 10 KTV C07 N08 SING N N 11 KTV N03 C02 SING N N 12 KTV C02 O01 DOUB N N 13 KTV N08 C09 SING N N 14 KTV C09 C10 SING N N 15 KTV C10 C11 DOUB Y N 16 KTV C10 C16 SING Y N 17 KTV C11 C12 SING Y N 18 KTV C16 C15 DOUB Y N 19 KTV C12 O13 SING N N 20 KTV C12 C14 DOUB Y N 21 KTV C15 C14 SING Y N 22 KTV C09 H1 SING N N 23 KTV C09 H2 SING N N 24 KTV C11 H3 SING N N 25 KTV C14 H4 SING N N 26 KTV C15 H5 SING N N 27 KTV C16 H6 SING N N 28 KTV C17 H7 SING N N 29 KTV C18 H8 SING N N 30 KTV C19 H9 SING N N 31 KTV N03 H10 SING N N 32 KTV N08 H11 SING N N 33 KTV O13 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 KTV SMILES ACDLabs 12.01 "C1(=O)c2c(C(N1)=O)cccc2NCc3cc(O)ccc3" KTV InChI InChI 1.03 "InChI=1S/C15H12N2O3/c18-10-4-1-3-9(7-10)8-16-12-6-2-5-11-13(12)15(20)17-14(11)19/h1-7,16,18H,8H2,(H,17,19,20)" KTV InChIKey InChI 1.03 XKXCBNSHVAFYGP-UHFFFAOYSA-N KTV SMILES_CANONICAL CACTVS 3.385 "Oc1cccc(CNc2cccc3C(=O)NC(=O)c23)c1" KTV SMILES CACTVS 3.385 "Oc1cccc(CNc2cccc3C(=O)NC(=O)c23)c1" KTV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)O)CNc2cccc3c2C(=O)NC3=O" KTV SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)O)CNc2cccc3c2C(=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 KTV "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[(3-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione" KTV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[(3-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 KTV "Create component" 2019-01-13 RCSB KTV "Initial release" 2019-05-08 RCSB ##