data_72V # _chem_comp.id 72V _chem_comp.name "1-methylindole-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 2017-03-10 _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 72V _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 72V O11 O1 O 0 1 N N N ? ? ? -2.941 0.027 -0.003 O11 72V 1 72V C8 C1 C 0 1 N N N ? ? ? -1.729 0.041 -0.003 C8 72V 2 72V C9 C2 C 0 1 N N N ? ? ? -0.856 1.261 -0.000 C9 72V 3 72V O12 O2 O 0 1 N N N ? ? ? -1.208 2.423 0.002 O12 72V 4 72V C1 C3 C 0 1 Y N N ? ? ? 0.523 0.739 -0.000 C1 72V 5 72V C2 C4 C 0 1 Y N N ? ? ? 1.774 1.355 0.002 C2 72V 6 72V C3 C5 C 0 1 Y N N ? ? ? 2.917 0.581 0.002 C3 72V 7 72V C4 C6 C 0 1 Y N N ? ? ? 2.820 -0.800 -0.001 C4 72V 8 72V C5 C7 C 0 1 Y N N ? ? ? 1.584 -1.421 -0.004 C5 72V 9 72V C6 C8 C 0 1 Y N N ? ? ? 0.421 -0.662 -0.003 C6 72V 10 72V N7 N1 N 0 1 N N N ? ? ? -0.921 -1.034 0.001 N7 72V 11 72V C10 C9 C 0 1 N N N ? ? ? -1.393 -2.420 0.006 C10 72V 12 72V H3 H3 H 0 1 N N N ? ? ? 1.849 2.432 0.003 H3 72V 13 72V H4 H4 H 0 1 N N N ? ? ? 3.888 1.053 0.003 H4 72V 14 72V H5 H5 H 0 1 N N N ? ? ? 3.718 -1.400 -0.001 H5 72V 15 72V H6 H6 H 0 1 N N N ? ? ? 1.523 -2.499 -0.006 H6 72V 16 72V H7 H7 H 0 1 N N N ? ? ? -1.508 -2.761 1.035 H7 72V 17 72V H8 H8 H 0 1 N N N ? ? ? -2.354 -2.479 -0.506 H8 72V 18 72V H9 H9 H 0 1 N N N ? ? ? -0.669 -3.053 -0.508 H9 72V 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 72V C4 C3 DOUB Y N 1 72V C4 C5 SING Y N 2 72V C3 C2 SING Y N 3 72V C5 C6 DOUB Y N 4 72V C2 C1 DOUB Y N 5 72V C6 C1 SING Y N 6 72V C6 N7 SING N N 7 72V C1 C9 SING N N 8 72V N7 C10 SING N N 9 72V N7 C8 SING N N 10 72V C9 O12 DOUB N N 11 72V C9 C8 SING N N 12 72V C8 O11 DOUB N N 13 72V C2 H3 SING N N 14 72V C3 H4 SING N N 15 72V C4 H5 SING N N 16 72V C5 H6 SING N N 17 72V C10 H7 SING N N 18 72V C10 H8 SING N N 19 72V C10 H9 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 72V InChI InChI 1.03 "InChI=1S/C9H7NO2/c1-10-7-5-3-2-4-6(7)8(11)9(10)12/h2-5H,1H3" 72V InChIKey InChI 1.03 VCYBVWFTGAZHGH-UHFFFAOYSA-N 72V SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)C(=O)c2ccccc12" 72V SMILES CACTVS 3.385 "CN1C(=O)C(=O)c2ccccc12" 72V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CN1c2ccccc2C(=O)C1=O" 72V SMILES "OpenEye OEToolkits" 2.0.5 "CN1c2ccccc2C(=O)C1=O" # _pdbx_chem_comp_identifier.comp_id 72V _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "1-methylindole-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 72V "Create component" 2016-08-18 PDBJ 72V "Initial release" 2017-03-15 RCSB ##