data_3ZU # _chem_comp.id 3ZU _chem_comp.name "(2S)-2-(4-aminophenyl)-1-hydroxy-5-methoxy-1,2-dihydro-3H-indol-3-one" _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 2014-12-19 _chem_comp.pdbx_modified_date 2016-01-08 _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 3ZU _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 4XDG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 3ZU C1 C5 C 0 1 N N N -1.205 4.708 17.578 6.322 0.064 -0.008 C5 3ZU 1 3ZU O1 O4 O 0 1 N N N -2.045 5.753 17.232 5.228 -0.855 -0.002 O4 3ZU 2 3ZU C2 C6 C 0 1 Y N N -3.251 4.201 15.904 3.807 1.048 0.002 C6 3ZU 3 3ZU C3 C7 C 0 1 Y N N -4.331 3.868 15.064 2.536 1.601 0.002 C7 3ZU 4 3ZU C4 C8 C 0 1 Y N N -5.210 4.903 14.760 1.413 0.776 0.002 C8 3ZU 5 3ZU C5 C11 C 0 1 N N N -7.144 6.014 14.174 -0.672 -0.010 0.001 C11 3ZU 6 3ZU C6 C12 C 0 1 N N N -6.244 6.996 14.894 0.223 -1.201 0.002 C12 3ZU 7 3ZU C7 C14 C 0 1 Y N N -11.324 6.636 13.296 -4.919 -0.083 -0.003 C14 3ZU 8 3ZU C8 C1 C 0 1 Y N N -5.037 6.220 15.240 1.594 -0.622 0.002 C1 3ZU 9 3ZU C9 C2 C 0 1 Y N N -3.955 6.576 16.013 2.861 -1.168 0.003 C2 3ZU 10 3ZU C10 C3 C 0 1 Y N N -3.080 5.540 16.366 3.978 -0.326 0.003 C3 3ZU 11 3ZU N1 N9 N 1 1 N N N -6.493 4.818 14.068 0.076 1.061 0.001 N9 3ZU 12 3ZU O2 O10 O -1 1 N N N -6.803 3.793 13.468 -0.444 2.378 0.000 O10 3ZU 13 3ZU O3 O13 O 0 1 N N N -6.405 8.171 15.190 -0.092 -2.373 0.002 O13 3ZU 14 3ZU N2 N15 N 0 1 N N N -12.665 6.876 13.042 -6.313 -0.108 0.001 N15 3ZU 15 3ZU C11 C17 C 0 1 Y N N -10.807 5.308 13.310 -4.246 1.135 -0.002 C17 3ZU 16 3ZU C12 C18 C 0 1 Y N N -9.438 5.117 13.563 -2.870 1.162 -0.001 C18 3ZU 17 3ZU C13 C19 C 0 1 Y N N -8.558 6.222 13.812 -2.148 -0.035 -0.000 C19 3ZU 18 3ZU C14 C20 C 0 1 Y N N -9.093 7.525 13.780 -2.828 -1.257 -0.001 C20 3ZU 19 3ZU C15 C21 C 0 1 Y N N -10.452 7.727 13.530 -4.204 -1.277 -0.003 C21 3ZU 20 3ZU H1 H1 H 0 1 N N N -0.438 5.070 18.279 6.266 0.691 -0.898 H1 3ZU 21 3ZU H2 H2 H 0 1 N N N -1.791 3.909 18.056 6.274 0.692 0.882 H2 3ZU 22 3ZU H3 H3 H 0 1 N N N -0.718 4.314 16.674 7.261 -0.488 -0.012 H3 3ZU 23 3ZU H4 H4 H 0 1 N N N -2.547 3.437 16.201 4.672 1.694 -0.002 H4 3ZU 24 3ZU H5 H5 H 0 1 N N N -4.469 2.869 14.679 2.415 2.674 0.002 H5 3ZU 25 3ZU H7 H7 H 0 1 N N N -3.790 7.595 16.329 2.990 -2.240 0.004 H7 3ZU 26 3ZU H9 H9 H 0 1 N N N -12.840 7.860 13.074 -6.812 0.724 0.004 H9 3ZU 27 3ZU H10 H10 H 0 1 N N N -12.901 6.525 12.136 -6.783 -0.956 0.000 H10 3ZU 28 3ZU H11 H11 H 0 1 N N N -11.456 4.464 13.129 -4.804 2.059 -0.003 H11 3ZU 29 3ZU H12 H12 H 0 1 N N N -9.039 4.114 13.570 -2.348 2.108 -0.000 H12 3ZU 30 3ZU H13 H13 H 0 1 N N N -8.447 8.374 13.950 -2.273 -2.184 -0.001 H13 3ZU 31 3ZU H14 H14 H 0 1 N N N -10.845 8.733 13.515 -4.730 -2.221 -0.003 H14 3ZU 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 3ZU N2 C7 SING N N 1 3ZU C7 C11 DOUB Y N 2 3ZU C7 C15 SING Y N 3 3ZU C11 C12 SING Y N 4 3ZU O2 N1 SING N N 5 3ZU C15 C14 DOUB Y N 6 3ZU C12 C13 DOUB Y N 7 3ZU C14 C13 SING Y N 8 3ZU C13 C5 SING N N 9 3ZU N1 C5 DOUB N N 10 3ZU N1 C4 SING N N 11 3ZU C5 C6 SING N N 12 3ZU C4 C3 DOUB Y N 13 3ZU C4 C8 SING Y N 14 3ZU C6 O3 DOUB N N 15 3ZU C6 C8 SING N N 16 3ZU C3 C2 SING Y N 17 3ZU C8 C9 DOUB Y N 18 3ZU C2 C10 DOUB Y N 19 3ZU C9 C10 SING Y N 20 3ZU C10 O1 SING N N 21 3ZU O1 C1 SING N N 22 3ZU C1 H1 SING N N 23 3ZU C1 H2 SING N N 24 3ZU C1 H3 SING N N 25 3ZU C2 H4 SING N N 26 3ZU C3 H5 SING N N 27 3ZU C9 H7 SING N N 28 3ZU N2 H9 SING N N 29 3ZU N2 H10 SING N N 30 3ZU C11 H11 SING N N 31 3ZU C12 H12 SING N N 32 3ZU C14 H13 SING N N 33 3ZU C15 H14 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 3ZU SMILES ACDLabs 12.01 "[O-][N+]=2c1ccc(OC)cc1C(=O)C=2c3ccc(N)cc3" 3ZU InChI InChI 1.03 "InChI=1S/C15H12N2O3/c1-20-11-6-7-13-12(8-11)15(18)14(17(13)19)9-2-4-10(16)5-3-9/h2-8H,16H2,1H3" 3ZU InChIKey InChI 1.03 HTBDGBPUYWVYCA-UHFFFAOYSA-N 3ZU SMILES_CANONICAL CACTVS 3.385 "COc1ccc2c(c1)C(=O)C(=[N+]2[O-])c3ccc(N)cc3" 3ZU SMILES CACTVS 3.385 "COc1ccc2c(c1)C(=O)C(=[N+]2[O-])c3ccc(N)cc3" 3ZU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc2c(c1)C(=O)C(=[N+]2[O-])c3ccc(cc3)N" 3ZU SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc2c(c1)C(=O)C(=[N+]2[O-])c3ccc(cc3)N" # 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 3ZU "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-aminophenyl)-5-methoxy-3H-indol-3-one 1-oxide" 3ZU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(4-aminophenyl)-5-methoxy-1-oxidanidyl-indol-1-ium-3-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3ZU "Create component" 2014-12-19 EBI 3ZU "Other modification" 2014-12-22 EBI 3ZU "Initial release" 2016-01-13 RCSB #