data_3ZV # _chem_comp.id 3ZV _chem_comp.name "5-methoxy-2-(4-methoxyphenyl)-3H-indol-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 N 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 267.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3ZV _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 4XDH _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 3ZV C5 C1 C 0 1 N N N 1.627 -5.398 17.656 6.673 0.356 -0.006 C5 3ZV 1 3ZV O4 O1 O 0 1 N N N 2.118 -4.479 16.724 5.611 -0.600 -0.001 O4 3ZV 2 3ZV C6 C2 C 0 1 Y N N 3.807 -3.659 15.397 4.126 1.254 0.003 C6 3ZV 3 3ZV C7 C3 C 0 1 Y N N 5.019 -3.746 14.683 2.837 1.765 0.002 C7 3ZV 4 3ZV C8 C4 C 0 1 Y N N 5.646 -5.001 14.650 1.742 0.903 0.001 C8 3ZV 5 3ZV C10 C5 C 0 1 N N N 7.249 -6.522 14.435 -0.316 0.053 0.001 C10 3ZV 6 3ZV C11 C6 C 0 1 N N N 6.076 -7.252 15.118 0.622 -1.113 0.001 C11 3ZV 7 3ZV C13 C7 C 0 1 Y N N 11.242 -7.981 13.972 -4.556 -0.154 -0.003 C13 3ZV 8 3ZV C15 C8 C 0 1 N N N 13.317 -8.454 12.755 -6.622 1.020 0.001 C15 3ZV 9 3ZV C1 C9 C 0 1 Y N N 5.066 -6.167 15.254 1.970 -0.488 0.002 C1 3ZV 10 3ZV C2 C10 C 0 1 Y N N 3.844 -6.119 15.931 3.256 -0.992 0.002 C2 3ZV 11 3ZV C3 C11 C 0 1 Y N N 3.239 -4.809 16.014 4.343 -0.113 0.003 C3 3ZV 12 3ZV N9 N1 N 0 1 N N N 6.970 -5.266 14.151 0.398 1.144 0.001 N9 3ZV 13 3ZV O12 O2 O 0 1 N N N 5.983 -8.428 15.439 0.345 -2.294 0.002 O12 3ZV 14 3ZV O14 O3 O 0 1 N N N 12.484 -8.592 13.906 -5.912 -0.220 0.001 O14 3ZV 15 3ZV C16 C12 C 0 1 Y N N 10.650 -7.169 12.974 -3.923 1.084 -0.002 C16 3ZV 16 3ZV C17 C13 C 0 1 Y N N 9.335 -6.725 13.128 -2.548 1.156 -0.001 C17 3ZV 17 3ZV C18 C14 C 0 1 Y N N 8.589 -7.071 14.275 -1.788 -0.019 -0.000 C18 3ZV 18 3ZV C19 C15 C 0 1 Y N N 9.181 -7.877 15.295 -2.430 -1.262 -0.001 C19 3ZV 19 3ZV C20 C16 C 0 1 Y N N 10.508 -8.326 15.156 -3.805 -1.324 -0.003 C20 3ZV 20 3ZV H1 H1 H 0 1 N N N 0.729 -4.987 18.139 6.602 0.982 0.884 H1 3ZV 21 3ZV H2 H2 H 0 1 N N N 1.370 -6.337 17.144 7.630 -0.164 -0.009 H2 3ZV 22 3ZV H3 H3 H 0 1 N N N 2.396 -5.594 18.418 6.596 0.980 -0.896 H3 3ZV 23 3ZV H4 H4 H 0 1 N N N 3.303 -2.707 15.477 4.968 1.929 -0.001 H4 3ZV 24 3ZV H5 H5 H 0 1 N N N 5.445 -2.888 14.185 2.682 2.834 0.001 H5 3ZV 25 3ZV H6 H6 H 0 1 N N N 14.251 -9.014 12.909 -7.694 0.825 0.004 H6 3ZV 26 3ZV H7 H7 H 0 1 N N N 12.792 -8.851 11.873 -6.354 1.593 0.889 H7 3ZV 27 3ZV H8 H8 H 0 1 N N N 13.549 -7.391 12.596 -6.360 1.589 -0.891 H8 3ZV 28 3ZV H9 H9 H 0 1 N N N 3.385 -6.997 16.361 3.421 -2.059 0.002 H9 3ZV 29 3ZV H10 H10 H 0 1 N N N 11.215 -6.894 12.095 -4.510 1.990 -0.002 H10 3ZV 30 3ZV H11 H11 H 0 1 N N N 8.885 -6.111 12.362 -2.057 2.118 -0.001 H11 3ZV 31 3ZV H12 H12 H 0 1 N N N 8.610 -8.142 16.173 -1.847 -2.172 -0.001 H12 3ZV 32 3ZV H13 H13 H 0 1 N N N 10.968 -8.922 15.930 -4.301 -2.283 0.001 H13 3ZV 33 # 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 3ZV C15 O14 SING N N 1 3ZV C16 C17 DOUB Y N 2 3ZV C16 C13 SING Y N 3 3ZV C17 C18 SING Y N 4 3ZV O14 C13 SING N N 5 3ZV C13 C20 DOUB Y N 6 3ZV N9 C10 DOUB N N 7 3ZV N9 C8 SING N N 8 3ZV C18 C10 SING N N 9 3ZV C18 C19 DOUB Y N 10 3ZV C10 C11 SING N N 11 3ZV C8 C7 DOUB Y N 12 3ZV C8 C1 SING Y N 13 3ZV C7 C6 SING Y N 14 3ZV C11 C1 SING N N 15 3ZV C11 O12 DOUB N N 16 3ZV C20 C19 SING Y N 17 3ZV C1 C2 DOUB Y N 18 3ZV C6 C3 DOUB Y N 19 3ZV C2 C3 SING Y N 20 3ZV C3 O4 SING N N 21 3ZV O4 C5 SING N N 22 3ZV C5 H1 SING N N 23 3ZV C5 H2 SING N N 24 3ZV C5 H3 SING N N 25 3ZV C6 H4 SING N N 26 3ZV C7 H5 SING N N 27 3ZV C15 H6 SING N N 28 3ZV C15 H7 SING N N 29 3ZV C15 H8 SING N N 30 3ZV C2 H9 SING N N 31 3ZV C16 H10 SING N N 32 3ZV C17 H11 SING N N 33 3ZV C19 H12 SING N N 34 3ZV C20 H13 SING N N 35 # 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 3ZV SMILES ACDLabs 12.01 "O=C1c3cc(OC)ccc3N=C1c2ccc(OC)cc2" 3ZV InChI InChI 1.03 "InChI=1S/C16H13NO3/c1-19-11-5-3-10(4-6-11)15-16(18)13-9-12(20-2)7-8-14(13)17-15/h3-9H,1-2H3" 3ZV InChIKey InChI 1.03 VCLRIWYAOAOICS-UHFFFAOYSA-N 3ZV SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)C2=Nc3ccc(OC)cc3C2=O" 3ZV SMILES CACTVS 3.385 "COc1ccc(cc1)C2=Nc3ccc(OC)cc3C2=O" 3ZV SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1)C2=Nc3ccc(cc3C2=O)OC" 3ZV SMILES "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1)C2=Nc3ccc(cc3C2=O)OC" # 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 3ZV "SYSTEMATIC NAME" ACDLabs 12.01 "5-methoxy-2-(4-methoxyphenyl)-3H-indol-3-one" 3ZV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-methoxy-2-(4-methoxyphenyl)indol-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 3ZV "Create component" 2014-12-19 EBI 3ZV "Initial release" 2016-01-13 RCSB #