data_2AK # _chem_comp.id 2AK _chem_comp.name 7-bromo-5-methyl-1H-indole-2,3-dione _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H6 Br N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-04 _chem_comp.pdbx_modified_date 2014-04-04 _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 240.053 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2AK _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 4KWG _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 2AK BR1 BR1 BR 0 0 N N N 19.815 45.938 -2.512 -2.364 0.893 0.000 BR1 2AK 1 2AK C5 C5 C 0 1 Y N N 20.436 44.874 -1.083 -0.893 -0.295 0.002 C5 2AK 2 2AK C4 C4 C 0 1 Y N N 21.442 43.915 -1.205 -1.109 -1.661 -0.001 C4 2AK 3 2AK C3 C3 C 0 1 Y N N 21.858 43.158 -0.103 -0.044 -2.545 -0.001 C3 2AK 4 2AK C12 C12 C 0 1 N N N 22.941 42.134 -0.290 -0.298 -4.030 -0.004 C12 2AK 5 2AK C2 C2 C 0 1 Y N N 21.298 43.315 1.171 1.251 -2.068 0.003 C2 2AK 6 2AK C6 C6 C 0 1 Y N N 19.800 45.093 0.227 0.403 0.207 0.001 C6 2AK 7 2AK N7 N7 N 0 1 N N N 18.820 45.948 0.618 0.884 1.515 -0.001 N7 2AK 8 2AK C8 C8 C 0 1 N N N 18.602 45.752 1.923 2.228 1.544 -0.002 C8 2AK 9 2AK O11 O11 O 0 1 N N N 17.732 46.425 2.579 2.924 2.537 -0.003 O11 2AK 10 2AK C9 C9 C 0 1 N N N 19.479 44.709 2.484 2.710 0.123 0.000 C9 2AK 11 2AK C1 C1 C 0 1 Y N N 20.295 44.254 1.353 1.481 -0.692 0.007 C1 2AK 12 2AK O10 O10 O 0 1 N N N 19.521 44.292 3.699 3.858 -0.269 0.000 O10 2AK 13 2AK H1 H1 H 0 1 N N N 21.908 43.754 -2.166 -2.120 -2.042 -0.004 H1 2AK 14 2AK H2 H2 H 0 1 N N N 23.921 42.600 -0.112 -0.357 -4.386 -1.033 H2 2AK 15 2AK H3 H3 H 0 1 N N N 22.792 41.309 0.422 0.516 -4.540 0.511 H3 2AK 16 2AK H4 H4 H 0 1 N N N 22.902 41.743 -1.318 -1.238 -4.239 0.507 H4 2AK 17 2AK H5 H5 H 0 1 N N N 21.643 42.713 1.999 2.083 -2.757 0.004 H5 2AK 18 2AK H6 H6 H 0 1 N N N 18.346 46.607 0.034 0.321 2.305 -0.003 H6 2AK 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 2AK BR1 C5 SING N N 1 2AK C4 C5 DOUB Y N 2 2AK C4 C3 SING Y N 3 2AK C5 C6 SING Y N 4 2AK C12 C3 SING N N 5 2AK C3 C2 DOUB Y N 6 2AK C6 N7 SING N N 7 2AK C6 C1 DOUB Y N 8 2AK N7 C8 SING N N 9 2AK C2 C1 SING Y N 10 2AK C1 C9 SING N N 11 2AK C8 C9 SING N N 12 2AK C8 O11 DOUB N N 13 2AK C9 O10 DOUB N N 14 2AK C4 H1 SING N N 15 2AK C12 H2 SING N N 16 2AK C12 H3 SING N N 17 2AK C12 H4 SING N N 18 2AK C2 H5 SING N N 19 2AK N7 H6 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 2AK SMILES ACDLabs 12.01 "Brc1cc(cc2c1NC(=O)C2=O)C" 2AK InChI InChI 1.03 "InChI=1S/C9H6BrNO2/c1-4-2-5-7(6(10)3-4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)" 2AK InChIKey InChI 1.03 NPDJRIGMWAQKTQ-UHFFFAOYSA-N 2AK SMILES_CANONICAL CACTVS 3.370 "Cc1cc(Br)c2NC(=O)C(=O)c2c1" 2AK SMILES CACTVS 3.370 "Cc1cc(Br)c2NC(=O)C(=O)c2c1" 2AK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc2c(c(c1)Br)NC(=O)C2=O" 2AK SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc2c(c(c1)Br)NC(=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 2AK "SYSTEMATIC NAME" ACDLabs 12.01 7-bromo-5-methyl-1H-indole-2,3-dione 2AK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 7-bromanyl-5-methyl-1H-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 2AK "Create component" 2013-06-04 RCSB 2AK "Initial release" 2014-04-09 RCSB #