data_72S # _chem_comp.id 72S _chem_comp.name "7-methyl-1~{H}-indole-2,3-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-18 _chem_comp.pdbx_modified_date 2018-08-24 _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 161.157 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 72S _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 5GPZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 72S C10 C1 C 0 1 N N N 33.829 -25.115 -26.469 -2.307 2.128 0.006 C10 72S 1 72S C5 C2 C 0 1 Y N N 32.725 -26.104 -26.298 -1.774 0.718 0.003 C5 72S 2 72S C4 C3 C 0 1 Y N N 32.557 -27.070 -27.257 -2.651 -0.350 -0.003 C4 72S 3 72S C3 C4 C 0 1 Y N N 31.534 -28.013 -27.190 -2.180 -1.652 -0.005 C3 72S 4 72S C2 C5 C 0 1 Y N N 30.675 -27.990 -26.096 -0.821 -1.895 -0.003 C2 72S 5 72S C1 C6 C 0 1 Y N N 30.863 -27.028 -25.159 0.073 -0.825 0.002 C1 72S 6 72S C6 C7 C 0 1 Y N N 31.853 -26.099 -25.254 -0.404 0.497 -0.001 C6 72S 7 72S N7 N1 N 0 1 N N N 31.769 -25.228 -24.202 0.672 1.382 -0.002 N7 72S 8 72S C8 C8 C 0 1 N N N 30.731 -25.514 -23.463 1.847 0.727 -0.005 C8 72S 9 72S O11 O1 O 0 1 N N N 30.345 -24.923 -22.466 2.949 1.233 -0.006 O11 72S 10 72S C9 C9 C 0 1 N N N 30.134 -26.715 -23.959 1.545 -0.742 0.006 C9 72S 11 72S O12 O2 O 0 1 N N N 28.738 -26.658 -24.075 2.338 -1.661 0.006 O12 72S 12 72S H1 H1 H 0 1 N N N 33.461 -24.248 -27.037 -2.438 2.469 -1.021 H1 72S 13 72S H2 H2 H 0 1 N N N 34.180 -24.783 -25.481 -3.267 2.152 0.522 H2 72S 14 72S H3 H3 H 0 1 N N N 34.661 -25.585 -27.015 -1.602 2.782 0.519 H3 72S 15 72S H4 H4 H 0 1 N N N 33.241 -27.101 -28.092 -3.716 -0.168 -0.004 H4 72S 16 72S H5 H5 H 0 1 N N N 31.410 -28.748 -27.972 -2.875 -2.478 -0.009 H5 72S 17 72S H6 H6 H 0 1 N N N 29.882 -28.717 -25.996 -0.451 -2.910 -0.004 H6 72S 18 72S H7 H7 H 0 1 N N N 32.410 -24.481 -24.025 0.585 2.348 -0.000 H7 72S 19 # 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 72S C4 C3 DOUB Y N 1 72S C4 C5 SING Y N 2 72S C3 C2 SING Y N 3 72S C10 C5 SING N N 4 72S C5 C6 DOUB Y N 5 72S C2 C1 DOUB Y N 6 72S C6 C1 SING Y N 7 72S C6 N7 SING N N 8 72S C1 C9 SING N N 9 72S N7 C8 SING N N 10 72S O12 C9 DOUB N N 11 72S C9 C8 SING N N 12 72S C8 O11 DOUB N N 13 72S C10 H1 SING N N 14 72S C10 H2 SING N N 15 72S C10 H3 SING N N 16 72S C4 H4 SING N N 17 72S C3 H5 SING N N 18 72S C2 H6 SING N N 19 72S N7 H7 SING N N 20 # 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 72S InChI InChI 1.03 "InChI=1S/C9H7NO2/c1-5-3-2-4-6-7(5)10-9(12)8(6)11/h2-4H,1H3,(H,10,11,12)" 72S InChIKey InChI 1.03 UEHZKEABUOAZSH-UHFFFAOYSA-N 72S SMILES_CANONICAL CACTVS 3.385 "Cc1cccc2C(=O)C(=O)Nc12" 72S SMILES CACTVS 3.385 "Cc1cccc2C(=O)C(=O)Nc12" 72S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1cccc2c1NC(=O)C2=O" 72S SMILES "OpenEye OEToolkits" 2.0.5 "Cc1cccc2c1NC(=O)C2=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 72S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "7-methyl-1~{H}-indole-2,3-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 72S "Create component" 2016-08-18 PDBJ 72S "Initial release" 2018-08-29 RCSB #